Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APF_opt_methanol.com Output=Isavuconazole_GALJUC_2113413_APF_opt_methanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-26816.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= 26818. 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=methanol) ---------------------------------------------------------------------- 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=3,74=-43,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 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=3,74=-43,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.01044 SCF Done: E(RAPF) = -1794.20935153 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01699 -24.77190 -24.76139 -19.19648 -14.46505 Alpha occ. eigenvalues -- -14.39718 -14.39464 -14.38006 -14.36630 -10.30844 Alpha occ. eigenvalues -- -10.30429 -10.30116 -10.29974 -10.27885 -10.27059 Alpha occ. eigenvalues -- -10.26623 -10.26577 -10.26252 -10.25969 -10.25809 Alpha occ. eigenvalues -- -10.25296 -10.24649 -10.24608 -10.24378 -10.24331 Alpha occ. eigenvalues -- -10.23656 -10.23557 -10.23391 -10.23325 -10.23008 Alpha occ. eigenvalues -- -10.20793 -8.03340 -5.97985 -5.97615 -5.97349 Alpha occ. eigenvalues -- -1.25571 -1.25078 -1.10864 -1.06386 -1.00812 Alpha occ. eigenvalues -- -0.93544 -0.93061 -0.90192 -0.89943 -0.86672 Alpha occ. eigenvalues -- -0.84685 -0.83420 -0.82083 -0.79674 -0.78611 Alpha occ. eigenvalues -- -0.77574 -0.75956 -0.75065 -0.69275 -0.67892 Alpha occ. eigenvalues -- -0.66230 -0.64980 -0.64477 -0.64309 -0.62226 Alpha occ. eigenvalues -- -0.61103 -0.60828 -0.57799 -0.57612 -0.55876 Alpha occ. eigenvalues -- -0.55329 -0.55109 -0.53689 -0.52994 -0.51501 Alpha occ. eigenvalues -- -0.50528 -0.49399 -0.49197 -0.48472 -0.47909 Alpha occ. eigenvalues -- -0.47527 -0.47211 -0.46157 -0.45650 -0.45436 Alpha occ. eigenvalues -- -0.44817 -0.44569 -0.44389 -0.43741 -0.43603 Alpha occ. eigenvalues -- -0.42855 -0.42051 -0.41669 -0.41066 -0.39557 Alpha occ. eigenvalues -- -0.39445 -0.39040 -0.38972 -0.38161 -0.37787 Alpha occ. eigenvalues -- -0.37345 -0.36924 -0.36587 -0.35696 -0.35208 Alpha occ. eigenvalues -- -0.34794 -0.34485 -0.31383 -0.31304 -0.30229 Alpha occ. eigenvalues -- -0.29778 -0.29616 -0.29399 -0.28336 -0.27697 Alpha occ. eigenvalues -- -0.27096 -0.25331 -0.24345 Alpha virt. eigenvalues -- -0.06792 -0.03640 -0.02342 -0.01810 -0.00353 Alpha virt. eigenvalues -- 0.00763 0.01203 0.02996 0.03131 0.05290 Alpha virt. eigenvalues -- 0.08144 0.08895 0.09975 0.10358 0.10787 Alpha virt. eigenvalues -- 0.12118 0.12735 0.13539 0.13680 0.14365 Alpha virt. eigenvalues -- 0.15177 0.15297 0.15619 0.16122 0.17068 Alpha virt. eigenvalues -- 0.17186 0.17371 0.17744 0.18134 0.18349 Alpha virt. eigenvalues -- 0.18698 0.19619 0.19884 0.20625 0.21440 Alpha virt. eigenvalues -- 0.22433 0.22820 0.23203 0.23709 0.24756 Alpha virt. eigenvalues -- 0.25040 0.25808 0.26554 0.26883 0.27914 Alpha virt. eigenvalues -- 0.28709 0.30081 0.30261 0.30930 0.31696 Alpha virt. eigenvalues -- 0.32726 0.33199 0.34024 0.34918 0.36511 Alpha virt. eigenvalues -- 0.37239 0.38858 0.39206 0.39906 0.40405 Alpha virt. eigenvalues -- 0.43264 0.43667 0.44712 0.46894 0.47929 Alpha virt. eigenvalues -- 0.48881 0.49469 0.50209 0.50729 0.51415 Alpha virt. eigenvalues -- 0.51844 0.52942 0.53306 0.53501 0.54059 Alpha virt. eigenvalues -- 0.54100 0.54875 0.55268 0.55849 0.56358 Alpha virt. eigenvalues -- 0.56782 0.57331 0.57656 0.58283 0.58449 Alpha virt. eigenvalues -- 0.58750 0.58922 0.59266 0.59902 0.59996 Alpha virt. eigenvalues -- 0.60181 0.60924 0.61243 0.62037 0.62468 Alpha virt. eigenvalues -- 0.63566 0.63857 0.65005 0.65507 0.65709 Alpha virt. eigenvalues -- 0.65876 0.66289 0.66759 0.67725 0.68646 Alpha virt. eigenvalues -- 0.70029 0.70299 0.70915 0.71909 0.72547 Alpha virt. eigenvalues -- 0.72702 0.73955 0.74413 0.75317 0.76731 Alpha virt. eigenvalues -- 0.77092 0.77722 0.78250 0.78624 0.78917 Alpha virt. eigenvalues -- 0.79524 0.79829 0.79954 0.80562 0.81590 Alpha virt. eigenvalues -- 0.82137 0.82361 0.82623 0.83058 0.84076 Alpha virt. eigenvalues -- 0.84193 0.84521 0.85063 0.85687 0.86425 Alpha virt. eigenvalues -- 0.86977 0.87257 0.88006 0.88293 0.88627 Alpha virt. eigenvalues -- 0.89233 0.89541 0.90348 0.90897 0.91887 Alpha virt. eigenvalues -- 0.92555 0.92704 0.93850 0.94254 0.94687 Alpha virt. eigenvalues -- 0.95571 0.96484 0.96685 0.97949 0.98710 Alpha virt. eigenvalues -- 1.00031 1.00707 1.01880 1.02129 1.02342 Alpha virt. eigenvalues -- 1.03433 1.05057 1.07026 1.08476 1.09969 Alpha virt. eigenvalues -- 1.10699 1.10902 1.11434 1.11938 1.13078 Alpha virt. eigenvalues -- 1.13846 1.14875 1.16544 1.17136 1.17947 Alpha virt. eigenvalues -- 1.18789 1.19858 1.20436 1.20950 1.22023 Alpha virt. eigenvalues -- 1.22668 1.23547 1.24818 1.26738 1.27420 Alpha virt. eigenvalues -- 1.28223 1.28985 1.29207 1.30794 1.31013 Alpha virt. eigenvalues -- 1.33080 1.33123 1.34605 1.34979 1.35809 Alpha virt. eigenvalues -- 1.36468 1.36759 1.37044 1.37579 1.37822 Alpha virt. eigenvalues -- 1.38463 1.39242 1.40328 1.40896 1.42169 Alpha virt. eigenvalues -- 1.43063 1.43158 1.44192 1.45717 1.46985 Alpha virt. eigenvalues -- 1.47213 1.48508 1.49404 1.50042 1.50226 Alpha virt. eigenvalues -- 1.51081 1.51867 1.52244 1.53835 1.54077 Alpha virt. eigenvalues -- 1.55271 1.57090 1.59396 1.60737 1.62629 Alpha virt. eigenvalues -- 1.63712 1.66300 1.67005 1.68167 1.69363 Alpha virt. eigenvalues -- 1.70179 1.73645 1.74842 1.75047 1.75999 Alpha virt. eigenvalues -- 1.76911 1.77234 1.78055 1.79015 1.79761 Alpha virt. eigenvalues -- 1.80127 1.80415 1.81687 1.81951 1.83030 Alpha virt. eigenvalues -- 1.83207 1.84155 1.85242 1.86114 1.86783 Alpha virt. eigenvalues -- 1.87369 1.88510 1.88772 1.89723 1.90725 Alpha virt. eigenvalues -- 1.91721 1.92108 1.92621 1.93226 1.93541 Alpha virt. eigenvalues -- 1.94226 1.94299 1.94828 1.95394 1.96261 Alpha virt. eigenvalues -- 1.96428 1.96932 1.97356 1.98231 1.98666 Alpha virt. eigenvalues -- 2.00527 2.00936 2.02342 2.03218 2.04805 Alpha virt. eigenvalues -- 2.05285 2.06363 2.06706 2.07251 2.07996 Alpha virt. eigenvalues -- 2.09489 2.10052 2.10503 2.11395 2.11563 Alpha virt. eigenvalues -- 2.11998 2.13588 2.14456 2.15471 2.15827 Alpha virt. eigenvalues -- 2.16776 2.18178 2.20911 2.22362 2.22726 Alpha virt. eigenvalues -- 2.23297 2.24271 2.25074 2.26648 2.26734 Alpha virt. eigenvalues -- 2.27583 2.28191 2.28854 2.29471 2.30195 Alpha virt. eigenvalues -- 2.30748 2.31927 2.32412 2.32928 2.33615 Alpha virt. eigenvalues -- 2.34881 2.35191 2.36182 2.36567 2.37350 Alpha virt. eigenvalues -- 2.39364 2.39674 2.40334 2.40437 2.41211 Alpha virt. eigenvalues -- 2.41590 2.43304 2.44456 2.44887 2.45926 Alpha virt. eigenvalues -- 2.47685 2.48815 2.49215 2.49892 2.50315 Alpha virt. eigenvalues -- 2.50901 2.51584 2.52185 2.53421 2.54180 Alpha virt. eigenvalues -- 2.55850 2.56927 2.57519 2.57905 2.58821 Alpha virt. eigenvalues -- 2.59163 2.60011 2.61471 2.62396 2.62960 Alpha virt. eigenvalues -- 2.63506 2.64593 2.65338 2.65671 2.65954 Alpha virt. eigenvalues -- 2.66435 2.68970 2.69153 2.70358 2.70671 Alpha virt. eigenvalues -- 2.72017 2.73407 2.74817 2.75687 2.75935 Alpha virt. eigenvalues -- 2.77758 2.78352 2.80118 2.81672 2.82400 Alpha virt. eigenvalues -- 2.83301 2.83497 2.84968 2.86909 2.88496 Alpha virt. eigenvalues -- 2.89774 2.91245 2.91914 2.93396 2.94725 Alpha virt. eigenvalues -- 2.96350 2.97477 3.02421 3.04264 3.05669 Alpha virt. eigenvalues -- 3.06307 3.07255 3.08508 3.09210 3.13338 Alpha virt. eigenvalues -- 3.14711 3.17848 3.18246 3.19815 3.21774 Alpha virt. eigenvalues -- 3.23805 3.25803 3.26842 3.30029 3.33835 Alpha virt. eigenvalues -- 3.36555 3.37088 3.39098 3.40200 3.46512 Alpha virt. eigenvalues -- 3.47834 3.48523 3.49068 3.50108 3.52038 Alpha virt. eigenvalues -- 3.53245 3.57508 3.59091 3.77844 3.79725 Alpha virt. eigenvalues -- 3.84250 3.96677 4.04012 4.06353 4.06676 Alpha virt. eigenvalues -- 4.10447 4.11827 4.13835 4.15768 4.16164 Alpha virt. eigenvalues -- 4.19177 4.23365 4.25507 4.27730 4.31738 Alpha virt. eigenvalues -- 4.34237 4.38647 4.41314 4.43328 4.44819 Alpha virt. eigenvalues -- 4.46113 4.48188 4.53962 4.64427 4.65109 Alpha virt. eigenvalues -- 4.69092 4.76548 4.87417 4.91690 5.32291 Alpha virt. eigenvalues -- 5.76477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.281002 -0.000066 0.000000 -0.000414 -0.000012 -0.000003 2 F -0.000066 9.099282 0.000000 0.000018 -0.000025 -0.000001 3 F 0.000000 0.000000 9.090552 0.000000 -0.000000 -0.000000 4 O -0.000414 0.000018 0.000000 8.236405 -0.002625 0.002989 5 N -0.000012 -0.000025 -0.000000 -0.002625 6.728329 0.289004 6 N -0.000003 -0.000001 -0.000000 0.002989 0.289004 6.797121 7 N -0.000000 -0.000000 0.000000 -0.000062 -0.076221 -0.068137 8 N -0.081192 -0.000000 0.000000 -0.015507 -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 -0.117808 0.468408 11 C 0.000000 0.000004 -0.000001 0.000820 0.379857 -0.106582 12 C 0.001335 -0.006621 0.000000 -0.059971 0.239304 -0.054572 13 C 0.001425 0.001778 -0.000032 0.230396 -0.051844 -0.002373 14 C -0.058217 -0.007309 0.000000 -0.048122 0.003984 -0.000012 15 C 0.000652 -0.000108 -0.000000 -0.005997 -0.000093 0.000000 16 C 0.309601 0.000263 -0.000000 -0.010341 0.000048 -0.000047 17 C 0.314319 -0.000000 0.000000 -0.000040 0.000000 0.000001 18 C -0.084353 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 0.003266 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 -0.060838 0.003602 -0.050959 -0.003826 0.000047 27 C 0.000003 0.002906 -0.038334 -0.008813 0.000856 0.000018 28 C 0.000000 -0.000060 0.286607 0.000759 -0.000011 0.000001 29 C 0.000000 0.002964 -0.043376 -0.000007 0.000011 0.000000 30 C -0.000001 -0.042656 0.003358 -0.000061 -0.000005 0.000000 31 C -0.000025 0.280253 0.000108 0.003010 -0.000939 -0.000012 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005405 -0.047881 33 H -0.000000 -0.000079 -0.000000 0.000027 -0.041657 0.003081 34 H 0.000993 0.000002 0.000000 0.284493 -0.000762 0.003052 35 H -0.002000 0.015905 -0.000000 0.003453 0.000000 -0.000002 36 H -0.027997 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 -0.000759 0.015798 -0.000030 0.000005 42 H -0.000000 -0.000018 -0.000948 0.000000 0.000000 -0.000000 43 H 0.000000 0.000043 -0.000018 0.000000 0.000000 0.000000 44 H 0.000118 0.014579 -0.000000 0.003261 -0.032223 0.002858 45 H -0.001004 0.000122 -0.000000 -0.002022 -0.034542 0.005254 46 H 0.000113 -0.000005 0.000000 0.011883 -0.000002 -0.000000 47 H 0.002565 -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 -0.081192 -0.000000 -0.000000 0.000000 0.001335 2 F -0.000000 -0.000000 0.000000 0.000000 0.000004 -0.006621 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000062 -0.015507 0.000000 0.000335 0.000820 -0.059971 5 N -0.076221 -0.000028 -0.000000 -0.117808 0.379857 0.239304 6 N -0.068137 -0.000033 -0.000000 0.468408 -0.106582 -0.054572 7 N 6.770336 0.000000 0.000000 0.452951 0.506645 0.005897 8 N 0.000000 6.966008 -0.000000 0.000001 -0.000003 -0.005385 9 N 0.000000 -0.000000 6.744412 -0.000000 -0.000000 0.000000 10 C 0.452951 0.000001 -0.000000 4.722435 -0.127322 0.008856 11 C 0.506645 -0.000003 -0.000000 -0.127322 4.710091 -0.037714 12 C 0.005897 -0.005385 0.000000 0.008856 -0.037714 5.090410 13 C 0.000007 -0.002946 0.000000 0.000244 -0.003966 0.333078 14 C 0.000000 -0.061370 0.000000 0.000006 0.000116 -0.070489 15 C 0.000000 -0.004902 -0.000000 -0.000000 -0.000000 0.005179 16 C -0.000000 0.402679 0.000000 0.000001 -0.000010 -0.008164 17 C 0.000000 -0.102817 -0.000000 0.000000 0.000000 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-0.000033 35 H 0.000003 0.000761 0.000184 0.004762 -0.003129 -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 -0.004853 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.510535 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.517893 -0.019770 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.019770 0.513384 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000008 0.542345 -0.026481 -0.025320 47 H -0.000000 -0.000001 -0.000003 -0.026481 0.545741 -0.025651 48 H -0.000001 -0.000006 -0.000003 -0.025320 -0.025651 0.542616 Mulliken charges: 1 1 S 0.340042 2 F -0.300371 3 F -0.300761 4 O -0.589488 5 N -0.284146 6 N -0.292175 7 N -0.520237 8 N -0.527014 9 N -0.537949 10 C 0.182207 11 C 0.273668 12 C -0.117455 13 C 0.240094 14 C -0.168668 15 C -0.378527 16 C 0.058611 17 C -0.394900 18 C 0.266637 19 C 0.283495 20 C 0.061671 21 C -0.155888 22 C -0.116180 23 C 0.039937 24 C -0.112682 25 C -0.145759 26 C -0.043997 27 C -0.188414 28 C 0.356214 29 C -0.188498 30 C -0.181762 31 C 0.331121 32 H 0.162574 33 H 0.188462 34 H 0.351277 35 H 0.170739 36 H 0.208652 37 H 0.163358 38 H 0.174930 39 H 0.174093 40 H 0.168829 41 H 0.176837 42 H 0.171955 43 H 0.175100 44 H 0.183216 45 H 0.183528 46 H 0.153890 47 H 0.151264 48 H 0.152467 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.340042 2 F -0.300371 3 F -0.300761 4 O -0.238212 5 N -0.284146 6 N -0.292175 7 N -0.520237 8 N -0.527014 9 N -0.537949 10 C 0.344780 11 C 0.462130 12 C 0.249290 13 C 0.240094 14 C 0.002071 15 C 0.079094 16 C 0.058611 17 C -0.186248 18 C 0.266637 19 C 0.283495 20 C 0.061671 21 C 0.007470 22 C 0.058750 23 C 0.039937 24 C 0.061411 25 C 0.023070 26 C -0.043997 27 C -0.011577 28 C 0.356214 29 C -0.016543 30 C -0.006662 31 C 0.331121 Electronic spatial extent (au): = 99931.6711 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.0500 Y= 0.9502 Z= -3.2884 Tot= 11.5680 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.4538 YY= -188.4866 ZZ= -231.0496 XY= -90.4317 XZ= -84.2383 YZ= -7.2528 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5428 YY= 17.5101 ZZ= -25.0529 XY= -90.4317 XZ= -84.2383 YZ= -7.2528 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -291.3142 YYY= -4967.2845 ZZZ= -3860.5412 XYY= -941.5141 XXY= -1656.9898 XXZ= -1195.5535 XZZ= -943.9157 YZZ= -1539.7973 YYZ= -1189.7899 XYZ= -526.1409 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4045.3143 YYYY= -91375.7867 ZZZZ= -58219.0169 XXXY= -2147.0691 XXXZ= -2762.6961 YYYX= -11049.2211 YYYZ= -26846.1058 ZZZX= -11845.2678 ZZZY= -23606.8697 XXYY= -15929.5431 XXZZ= -10715.9100 YYZZ= -21407.5153 XXYZ= -8348.8489 YYXZ= -4707.1729 ZZXY= -5086.8832 N-N= 3.119521604711D+03 E-N=-1.043898886861D+04 KE= 1.781270181096D+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 0.001042345 -0.000622986 0.000612667 2 9 0.001566786 -0.000499539 -0.000734155 3 9 0.002987577 -0.000906069 -0.001584002 4 8 0.003502540 0.000162115 0.000822007 5 7 0.001209283 0.001967284 -0.002043558 6 7 0.000801150 0.001445202 -0.001332891 7 7 0.002751650 0.000081993 0.001289435 8 7 0.002307884 0.000106902 -0.000645396 9 7 0.001189209 -0.000638898 0.001003184 10 6 0.002827164 0.000112697 0.001923621 11 6 -0.005344048 -0.002711411 -0.000427240 12 6 -0.002866991 -0.000972034 -0.000227854 13 6 -0.002341574 0.000660708 -0.000960576 14 6 -0.000063570 0.000507367 0.000079507 15 6 0.000250237 0.000202909 -0.000150873 16 6 -0.001922377 0.000505379 0.000362490 17 6 -0.000232699 0.000025466 -0.000179074 18 6 -0.000441110 0.000316454 -0.000113990 19 6 -0.001823407 0.001052109 -0.001711902 20 6 -0.000467349 0.000055339 -0.000354425 21 6 -0.000845614 0.000572631 0.000981113 22 6 -0.000209258 -0.000059124 0.001581217 23 6 -0.000188747 0.000100739 -0.000085271 24 6 0.001695606 -0.000614330 -0.000853878 25 6 0.000592787 -0.000106438 -0.000337930 26 6 -0.000156933 0.000241740 0.000528354 27 6 0.000607496 0.000195844 -0.000381853 28 6 -0.003552570 0.001006470 0.002067772 29 6 0.000513151 -0.000117226 -0.000371264 30 6 -0.000187002 0.000044046 0.000025766 31 6 -0.001235731 0.000415334 0.000589393 32 1 0.000389537 0.000024694 0.000272840 33 1 -0.000325801 -0.000100491 0.000384394 34 1 -0.001704654 -0.001622418 0.000661520 35 1 0.000394836 -0.000387692 0.000185348 36 1 -0.000412781 0.000187104 0.000087471 37 1 0.000229294 -0.000372648 0.000167414 38 1 -0.000577173 0.000246454 -0.000143314 39 1 -0.000137633 0.000032699 -0.000489187 40 1 0.000377634 -0.000316998 0.000073388 41 1 -0.000010411 -0.000252444 -0.000462482 42 1 -0.000382220 0.000163394 -0.000072331 43 1 0.000228632 -0.000012943 -0.000219045 44 1 0.000532943 -0.000229933 0.000536986 45 1 -0.000487900 0.000221857 -0.000386878 46 1 -0.000026659 -0.000438665 0.000065475 47 1 0.000202189 0.000375911 0.000027266 48 1 -0.000255716 -0.000048551 -0.000059261 ------------------------------------------------------------------- Cartesian Forces: Max 0.005344048 RMS 0.001115601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004719109 RMS 0.000721034 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=-8.10301743D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05495917 RMS(Int)= 0.00062184 Iteration 2 RMS(Cart)= 0.00106930 RMS(Int)= 0.00000882 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28993 -0.00055 0.00000 -0.00179 -0.00179 3.28815 R2 3.24315 -0.00090 0.00000 -0.00278 -0.00279 3.24037 R3 2.56382 -0.00179 0.00000 -0.00333 -0.00333 2.56049 R4 2.53228 0.00349 0.00000 0.00609 0.00609 2.53836 R5 2.64509 0.00255 0.00000 0.00557 0.00557 2.65066 R6 1.84082 0.00145 0.00000 0.00276 0.00276 1.84357 R7 2.55084 0.00179 0.00000 0.00293 0.00293 2.55376 R8 2.54926 -0.00290 0.00000 -0.00546 -0.00546 2.54379 R9 2.72490 0.00240 0.00000 0.00610 0.00610 2.73101 R10 2.49683 0.00034 0.00000 0.00060 0.00060 2.49743 R11 2.56605 0.00025 0.00000 0.00080 0.00080 2.56685 R12 2.49086 0.00472 0.00000 0.00770 0.00769 2.49856 R13 2.46268 0.00089 0.00000 0.00140 0.00140 2.46408 R14 2.60429 0.00047 0.00000 0.00105 0.00105 2.60533 R15 2.19673 0.00168 0.00000 0.00133 0.00133 2.19807 R16 2.04355 0.00047 0.00000 0.00132 0.00132 2.04488 R17 2.04342 -0.00015 0.00000 -0.00041 -0.00041 2.04302 R18 2.93810 -0.00013 0.00000 -0.00046 -0.00046 2.93764 R19 2.06374 -0.00068 0.00000 -0.00198 -0.00198 2.06177 R20 2.06327 -0.00035 0.00000 -0.00102 -0.00102 2.06225 R21 2.96117 -0.00093 0.00000 -0.00355 -0.00355 2.95762 R22 2.88145 0.00069 0.00000 0.00231 0.00231 2.88376 R23 2.89930 -0.00001 0.00000 -0.00002 -0.00002 2.89928 R24 2.84190 -0.00019 0.00000 -0.00060 -0.00060 2.84129 R25 2.06775 -0.00057 0.00000 -0.00167 -0.00167 2.06608 R26 2.06373 0.00023 0.00000 0.00066 0.00066 2.06439 R27 2.06620 -0.00037 0.00000 -0.00107 -0.00107 2.06513 R28 2.06504 0.00004 0.00000 0.00013 0.00013 2.06517 R29 2.59217 0.00027 0.00000 0.00052 0.00052 2.59269 R30 2.04152 0.00025 0.00000 0.00069 0.00069 2.04221 R31 2.77717 -0.00019 0.00000 -0.00053 -0.00053 2.77664 R32 2.70264 -0.00103 0.00000 -0.00251 -0.00251 2.70013 R33 2.64943 0.00115 0.00000 0.00254 0.00254 2.65197 R34 2.64825 0.00137 0.00000 0.00300 0.00300 2.65125 R35 2.61752 -0.00019 0.00000 -0.00038 -0.00038 2.61714 R36 2.05135 -0.00028 0.00000 -0.00078 -0.00078 2.05058 R37 2.64930 0.00115 0.00000 0.00255 0.00255 2.65186 R38 2.05005 -0.00005 0.00000 -0.00014 -0.00014 2.04991 R39 2.64748 0.00096 0.00000 0.00211 0.00211 2.64959 R40 2.61949 -0.00032 0.00000 -0.00068 -0.00068 2.61881 R41 2.05012 0.00005 0.00000 0.00014 0.00014 2.05026 R42 2.04894 -0.00002 0.00000 -0.00005 -0.00005 2.04889 R43 2.63717 0.00069 0.00000 0.00151 0.00151 2.63868 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 -0.00034 -0.00034 2.62868 R49 2.04878 0.00008 0.00000 0.00022 0.00022 2.04899 R50 2.61794 0.00029 0.00000 0.00061 0.00061 2.61855 R51 2.04952 -0.00009 0.00000 -0.00026 -0.00026 2.04926 A1 1.56245 0.00031 0.00000 0.00072 0.00073 1.56317 A2 1.86617 -0.00156 0.00000 -0.00972 -0.00972 1.85645 A3 1.91329 -0.00054 0.00000 -0.00297 -0.00298 1.91031 A4 2.10048 0.00179 0.00000 0.00756 0.00756 2.10804 A5 2.26858 -0.00125 0.00000 -0.00458 -0.00457 2.26400 A6 1.78406 0.00236 0.00000 0.00885 0.00885 1.79291 A7 1.78362 0.00098 0.00000 0.00573 0.00573 1.78935 A8 1.96268 -0.00108 0.00000 -0.00379 -0.00378 1.95890 A9 2.01459 -0.00245 0.00000 -0.01010 -0.01010 2.00449 A10 2.11988 0.00120 0.00000 0.00493 0.00493 2.12481 A11 2.14869 0.00124 0.00000 0.00518 0.00517 2.15386 A12 1.92920 -0.00036 0.00000 -0.00149 -0.00150 1.92770 A13 2.14614 -0.00022 0.00000 -0.00178 -0.00178 2.14436 A14 2.20783 0.00058 0.00000 0.00325 0.00325 2.21108 A15 1.96903 -0.00099 0.00000 -0.00410 -0.00410 1.96492 A16 1.90734 -0.00014 0.00000 -0.00395 -0.00395 1.90339 A17 1.85098 0.00078 0.00000 0.00720 0.00720 1.85818 A18 1.92429 0.00067 0.00000 0.00267 0.00266 1.92695 A19 1.91268 0.00007 0.00000 0.00144 0.00144 1.91412 A20 1.89705 -0.00038 0.00000 -0.00317 -0.00317 1.89388 A21 1.92286 0.00008 0.00000 -0.00314 -0.00319 1.91966 A22 1.92479 -0.00077 0.00000 -0.00818 -0.00822 1.91657 A23 1.86721 0.00054 0.00000 0.00783 0.00785 1.87506 A24 1.91051 -0.00019 0.00000 -0.00417 -0.00420 1.90630 A25 1.91273 -0.00034 0.00000 0.00075 0.00076 1.91349 A26 1.92542 0.00070 0.00000 0.00721 0.00722 1.93265 A27 1.94337 0.00053 0.00000 0.00115 0.00113 1.94450 A28 1.93001 -0.00148 0.00000 -0.01153 -0.01153 1.91849 A29 1.88430 0.00046 0.00000 0.00559 0.00560 1.88990 A30 1.91188 0.00061 0.00000 0.00105 0.00103 1.91291 A31 1.90423 -0.00046 0.00000 0.00060 0.00059 1.90482 A32 1.88889 0.00033 0.00000 0.00340 0.00342 1.89231 A33 1.91977 0.00046 0.00000 0.00374 0.00374 1.92351 A34 1.93030 -0.00046 0.00000 -0.00413 -0.00413 1.92617 A35 1.93003 0.00011 0.00000 0.00107 0.00106 1.93109 A36 1.89840 -0.00008 0.00000 -0.00126 -0.00126 1.89715 A37 1.89357 -0.00002 0.00000 0.00233 0.00232 1.89588 A38 1.89092 -0.00001 0.00000 -0.00174 -0.00175 1.88917 A39 1.98123 0.00040 0.00000 0.00181 0.00180 1.98303 A40 2.13488 0.00111 0.00000 0.00442 0.00440 2.13928 A41 2.16682 -0.00150 0.00000 -0.00597 -0.00600 2.16082 A42 1.92858 -0.00017 0.00000 -0.00104 -0.00104 1.92754 A43 2.10936 -0.00029 0.00000 -0.00180 -0.00180 2.10756 A44 2.24486 0.00047 0.00000 0.00296 0.00296 2.24782 A45 1.98976 0.00054 0.00000 0.00230 0.00230 1.99206 A46 2.08812 -0.00022 0.00000 -0.00094 -0.00094 2.08718 A47 2.20517 -0.00032 0.00000 -0.00131 -0.00132 2.20385 A48 2.11742 -0.00040 0.00000 -0.00165 -0.00165 2.11577 A49 2.09288 -0.00012 0.00000 -0.00054 -0.00054 2.09234 A50 2.07288 0.00052 0.00000 0.00220 0.00219 2.07508 A51 2.10968 -0.00033 0.00000 -0.00128 -0.00128 2.10840 A52 2.09592 0.00049 0.00000 0.00273 0.00273 2.09864 A53 2.07737 -0.00017 0.00000 -0.00138 -0.00138 2.07599 A54 2.09280 -0.00058 0.00000 -0.00243 -0.00243 2.09037 A55 2.10224 -0.00036 0.00000 -0.00285 -0.00285 2.09938 A56 2.08810 0.00095 0.00000 0.00529 0.00529 2.09339 A57 2.09549 -0.00043 0.00000 -0.00179 -0.00179 2.09370 A58 2.09905 -0.00081 0.00000 -0.00332 -0.00332 2.09573 A59 2.08864 0.00124 0.00000 0.00511 0.00511 2.09375 A60 2.09396 -0.00089 0.00000 -0.00386 -0.00386 2.09010 A61 2.08830 0.00096 0.00000 0.00511 0.00511 2.09341 A62 2.10092 -0.00007 0.00000 -0.00125 -0.00126 2.09967 A63 2.10833 0.00004 0.00000 0.00028 0.00028 2.10861 A64 2.07924 0.00048 0.00000 0.00295 0.00295 2.08219 A65 2.09559 -0.00052 0.00000 -0.00324 -0.00324 2.09235 A66 2.09785 0.00085 0.00000 0.00334 0.00334 2.10119 A67 2.14187 -0.00025 0.00000 -0.00107 -0.00107 2.14080 A68 2.04331 -0.00060 0.00000 -0.00223 -0.00223 2.04108 A69 2.09565 0.00003 0.00000 0.00020 0.00020 2.09585 A70 2.08370 0.00038 0.00000 0.00235 0.00234 2.08603 A71 2.10382 -0.00040 0.00000 -0.00251 -0.00252 2.10130 A72 2.07330 -0.00059 0.00000 -0.00232 -0.00232 2.07098 A73 2.07598 0.00013 0.00000 0.00054 0.00054 2.07652 A74 2.13390 0.00046 0.00000 0.00178 0.00178 2.13568 A75 2.06467 -0.00034 0.00000 -0.00165 -0.00165 2.06302 A76 2.09623 0.00059 0.00000 0.00345 0.00345 2.09967 A77 2.12229 -0.00025 0.00000 -0.00180 -0.00180 2.12049 A78 2.08201 0.00008 0.00000 0.00032 0.00032 2.08233 A79 2.12203 -0.00035 0.00000 -0.00208 -0.00208 2.11995 A80 2.07914 0.00027 0.00000 0.00176 0.00176 2.08090 A81 2.08501 -0.00044 0.00000 -0.00182 -0.00182 2.08318 A82 2.05134 0.00008 0.00000 0.00025 0.00025 2.05159 A83 2.14683 0.00037 0.00000 0.00157 0.00157 2.14840 A84 3.13970 0.00011 0.00000 0.00647 0.00647 3.14617 A85 3.14462 -0.00014 0.00000 -0.00809 -0.00809 3.13653 D1 -0.00051 -0.00003 0.00000 -0.00300 -0.00301 -0.00352 D2 3.11788 0.00011 0.00000 0.00882 0.00886 3.12674 D3 0.00734 0.00003 0.00000 0.00197 0.00197 0.00931 D4 -3.10684 -0.00008 0.00000 -0.00258 -0.00257 -3.10941 D5 1.18463 0.00083 0.00000 0.05324 0.05325 1.23788 D6 -0.92626 0.00151 0.00000 0.06581 0.06578 -0.86048 D7 -3.02059 0.00078 0.00000 0.05701 0.05702 -2.96357 D8 0.00424 -0.00001 0.00000 -0.00061 -0.00062 0.00362 D9 3.10604 -0.00004 0.00000 -0.00046 -0.00047 3.10557 D10 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-0.00161 -0.00161 0.01092 D29 3.13718 0.00004 0.00000 0.00119 0.00120 3.13837 D30 0.87210 0.00093 0.00000 0.06292 0.06292 0.93502 D31 2.99152 -0.00010 0.00000 0.04806 0.04806 3.03957 D32 -1.17788 0.00043 0.00000 0.05479 0.05479 -1.12309 D33 3.00990 0.00054 0.00000 0.05687 0.05687 3.06678 D34 -1.15386 -0.00048 0.00000 0.04201 0.04201 -1.11185 D35 0.95993 0.00005 0.00000 0.04875 0.04874 1.00867 D36 -1.18590 0.00053 0.00000 0.05551 0.05552 -1.13038 D37 0.93352 -0.00050 0.00000 0.04065 0.04066 0.97417 D38 3.04731 0.00003 0.00000 0.04739 0.04739 3.09470 D39 -1.03546 -0.00045 0.00000 -0.02069 -0.02067 -1.05613 D40 1.09441 -0.00034 0.00000 -0.02659 -0.02656 1.06785 D41 -3.12537 -0.00050 0.00000 -0.02567 -0.02566 3.13216 D42 3.12948 0.00006 0.00000 -0.00886 -0.00887 3.12061 D43 -1.02384 0.00018 0.00000 -0.01475 -0.01476 -1.03860 D44 1.03957 0.00002 0.00000 -0.01384 -0.01386 1.02571 D45 1.02339 0.00017 0.00000 -0.01166 -0.01167 1.01173 D46 -3.12993 0.00028 0.00000 -0.01755 -0.01755 3.13571 D47 -1.06652 0.00012 0.00000 -0.01664 -0.01665 -1.08317 D48 -0.02646 0.00001 0.00000 0.02570 0.02572 -0.00075 D49 3.13485 -0.00003 0.00000 0.02314 0.02316 -3.12518 D50 2.05804 0.00022 0.00000 0.02690 0.02690 2.08494 D51 -1.06383 0.00019 0.00000 0.02434 0.02433 -1.03950 D52 -2.12039 0.00021 0.00000 0.02677 0.02675 -2.09363 D53 1.04093 0.00018 0.00000 0.02421 0.02419 1.06512 D54 0.99931 -0.00040 0.00000 0.00124 0.00124 1.00056 D55 3.09667 -0.00050 0.00000 -0.00055 -0.00056 3.09611 D56 -1.09185 -0.00074 0.00000 -0.00473 -0.00473 -1.09659 D57 -1.14101 0.00070 0.00000 0.01434 0.01435 -1.12666 D58 0.95634 0.00060 0.00000 0.01255 0.01256 0.96890 D59 3.05101 0.00036 0.00000 0.00838 0.00838 3.05938 D60 3.07737 0.00021 0.00000 0.00925 0.00925 3.08662 D61 -1.10847 0.00010 0.00000 0.00746 0.00746 -1.10101 D62 0.98620 -0.00013 0.00000 0.00328 0.00328 0.98948 D63 2.35453 0.00009 0.00000 0.02644 0.02644 2.38097 D64 -0.81278 0.00027 0.00000 0.03966 0.03965 -0.77312 D65 -1.78041 0.00018 0.00000 0.02090 0.02091 -1.75949 D66 1.33547 0.00037 0.00000 0.03412 0.03412 1.36960 D67 0.29392 0.00018 0.00000 0.02422 0.02423 0.31815 D68 -2.87338 0.00036 0.00000 0.03744 0.03744 -2.83594 D69 -0.01264 -0.00002 0.00000 -0.00070 -0.00070 -0.01334 D70 -3.13596 -0.00007 0.00000 -0.00373 -0.00373 -3.13969 D71 3.09882 0.00007 0.00000 0.00420 0.00421 3.10303 D72 -0.02449 0.00003 0.00000 0.00117 0.00117 -0.02332 D73 2.85707 0.00000 0.00000 0.00123 0.00123 2.85830 D74 -0.28821 0.00004 0.00000 0.00348 0.00348 -0.28473 D75 -0.30373 0.00006 0.00000 0.00445 0.00444 -0.29929 D76 2.83417 0.00010 0.00000 0.00670 0.00669 2.84086 D77 3.12519 0.00006 0.00000 0.00309 0.00309 3.12828 D78 -0.03912 0.00014 0.00000 0.00664 0.00664 -0.03248 D79 -0.01275 0.00002 0.00000 0.00087 0.00087 -0.01188 D80 3.10612 0.00010 0.00000 0.00441 0.00441 3.11054 D81 -3.12825 -0.00007 0.00000 -0.00344 -0.00344 -3.13169 D82 0.00643 -0.00010 0.00000 -0.00477 -0.00477 0.00166 D83 0.00974 -0.00003 0.00000 -0.00125 -0.00125 0.00850 D84 -3.13876 -0.00006 0.00000 -0.00258 -0.00258 -3.14134 D85 0.00640 0.00001 0.00000 0.00052 0.00052 0.00692 D86 3.13742 0.00004 0.00000 0.00151 0.00151 3.13893 D87 -3.11272 -0.00007 0.00000 -0.00304 -0.00303 -3.11575 D88 0.01831 -0.00005 0.00000 -0.00205 -0.00205 0.01626 D89 3.14157 -0.00003 0.00000 -0.00145 -0.00145 3.14012 D90 0.00312 -0.00003 0.00000 -0.00155 -0.00155 0.00157 D91 0.01045 -0.00005 0.00000 -0.00238 -0.00238 0.00807 D92 -3.12799 -0.00005 0.00000 -0.00248 -0.00249 -3.13048 D93 3.13867 0.00002 0.00000 0.00107 0.00107 3.13974 D94 -0.00060 0.00006 0.00000 0.00274 0.00274 0.00214 D95 -0.00608 0.00003 0.00000 0.00118 0.00118 -0.00490 D96 3.13784 0.00006 0.00000 0.00284 0.00284 3.14068 D97 -0.00044 0.00001 0.00000 0.00023 0.00023 -0.00021 D98 -3.13505 0.00003 0.00000 0.00155 0.00154 -3.13351 D99 3.13881 -0.00003 0.00000 -0.00144 -0.00143 3.13738 D100 0.00419 -0.00000 0.00000 -0.00012 -0.00012 0.00407 D101 -3.12465 -0.00004 0.00000 -0.00227 -0.00228 -3.12692 D102 0.00978 0.00012 0.00000 0.00492 0.00493 0.01470 D103 -0.00169 -0.00000 0.00000 0.00015 0.00015 -0.00153 D104 3.13274 0.00016 0.00000 0.00735 0.00736 3.14009 D105 -0.01481 0.00009 0.00000 0.00411 0.00411 -0.01070 D106 3.12358 0.00005 0.00000 0.00223 0.00223 3.12581 D107 -3.13726 0.00004 0.00000 0.00157 0.00157 -3.13569 D108 0.00113 -0.00000 0.00000 -0.00032 -0.00031 0.00082 D109 -3.14030 -0.00002 0.00000 -0.00102 -0.00102 -3.14133 D110 0.00112 0.00000 0.00000 0.00005 0.00005 0.00117 D111 0.00855 -0.00019 0.00000 -0.00832 -0.00832 0.00023 D112 -3.13322 -0.00016 0.00000 -0.00725 -0.00724 -3.14046 D113 3.14153 0.00003 0.00000 0.00098 0.00098 -3.14067 D114 -0.00172 0.00004 0.00000 0.00181 0.00181 0.00009 D115 0.00011 -0.00000 0.00000 -0.00009 -0.00009 0.00002 D116 3.14004 0.00002 0.00000 0.00073 0.00074 3.14078 D117 -0.00069 -0.00000 0.00000 -0.00006 -0.00006 -0.00075 D118 -3.14108 -0.00002 0.00000 -0.00064 -0.00065 3.14146 D119 -3.14060 -0.00002 0.00000 -0.00091 -0.00091 -3.14150 D120 0.00220 -0.00003 0.00000 -0.00149 -0.00149 0.00071 D121 3.13851 -0.00004 0.00000 -0.00158 -0.00158 3.13693 D122 0.00006 0.00000 0.00000 0.00028 0.00028 0.00033 D123 -0.00426 -0.00002 0.00000 -0.00102 -0.00102 -0.00528 D124 3.14047 0.00002 0.00000 0.00084 0.00084 3.14131 Item Value Threshold Converged? Maximum Force 0.004719 0.000002 NO RMS Force 0.000721 0.000001 NO Maximum Displacement 0.218690 0.000006 NO RMS Displacement 0.054980 0.000004 NO Predicted change in Energy=-4.255366D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.987532 7.930008 6.678273 2 9 0 -1.973679 10.865969 2.809725 3 9 0 2.379901 9.341058 -0.040914 4 8 0 1.048540 8.391628 4.474768 5 7 0 1.100707 11.170781 5.111575 6 7 0 2.094185 10.896295 5.985602 7 7 0 2.714393 12.558602 4.588313 8 7 0 -0.496749 7.380853 6.477328 9 7 0 3.810043 4.293964 11.965790 10 6 0 3.036586 11.753413 5.633731 11 6 0 1.490015 12.160884 4.286853 12 6 0 -0.127327 10.408991 5.124653 13 6 0 -0.075459 9.176679 4.178457 14 6 0 -1.378181 8.329310 4.364033 15 6 0 -1.392905 7.112740 3.429364 16 6 0 -1.491764 7.870274 5.791283 17 6 0 -2.194157 7.247334 8.036510 18 6 0 -0.869114 7.027327 7.756831 19 6 0 3.012720 4.757992 11.257335 20 6 0 0.128457 6.453351 8.670257 21 6 0 -0.101298 6.392768 10.053357 22 6 0 0.838373 5.835650 10.904632 23 6 0 2.039640 5.332003 10.382565 24 6 0 2.285204 5.395949 9.003617 25 6 0 1.335838 5.952066 8.161047 26 6 0 0.062622 9.645599 2.732850 27 6 0 1.172854 9.273021 1.972385 28 6 0 1.300534 9.717135 0.664660 29 6 0 0.355690 10.534420 0.062609 30 6 0 -0.755158 10.915017 0.808363 31 6 0 -0.880587 10.469131 2.114334 32 1 0 3.984711 11.801934 6.153010 33 1 0 0.856891 12.555768 3.504526 34 1 0 0.868806 7.967757 5.334873 35 1 0 -2.237078 8.966446 4.136641 36 1 0 -2.740033 7.028972 8.943279 37 1 0 -1.014880 6.800098 10.473990 38 1 0 0.653181 5.795386 11.972713 39 1 0 3.214425 5.007230 8.600425 40 1 0 1.520331 5.995755 7.093528 41 1 0 1.930731 8.636383 2.411182 42 1 0 0.489584 10.862686 -0.962075 43 1 0 -1.526110 11.552828 0.390274 44 1 0 -0.955817 11.064071 4.851074 45 1 0 -0.273951 10.076198 6.153574 46 1 0 -0.510926 6.492175 3.603747 47 1 0 -2.286546 6.508844 3.605335 48 1 0 -1.395067 7.430268 2.383670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.961193 0.000000 3 F 8.714808 5.422653 0.000000 4 O 4.621515 4.246003 4.802638 0.000000 5 N 5.447096 3.852697 5.615369 2.851655 0.000000 6 N 5.924737 5.160876 6.230514 3.106341 1.351394 7 N 7.635690 5.292107 5.647497 4.489057 2.191765 8 N 2.558505 5.270548 7.389520 2.723937 4.333670 9 N 9.348031 12.667922 13.102650 8.973972 10.080248 10 C 7.211067 5.819392 6.200991 4.073957 2.087998 11 C 6.608149 3.981946 5.241459 3.799672 1.346117 12 C 4.091438 2.996121 5.840357 2.423792 1.445186 13 C 4.035275 2.886238 4.884558 1.402668 2.496100 14 C 2.846956 3.033996 5.877958 2.430045 3.844172 15 C 3.710280 3.848114 5.589481 2.947724 5.051300 16 C 1.740012 4.253954 7.153148 2.908293 4.251618 17 C 1.714729 6.361007 9.515801 4.950807 5.899560 18 C 2.542797 6.358389 8.758670 4.038645 5.295828 19 C 8.187339 11.555678 12.208824 7.941318 9.085704 20 C 3.982198 7.631252 9.449463 4.712281 5.988625 21 C 4.699430 8.716968 10.804771 6.036407 6.978211 22 C 6.073385 9.936764 11.596085 6.922452 7.879845 23 C 6.763421 10.201932 11.173058 6.726488 7.921884 24 C 6.295270 9.296424 9.867948 5.569012 7.063972 25 C 4.980202 7.983483 8.935743 4.429747 6.048930 26 C 5.273808 2.375234 3.627162 2.361939 3.010337 27 C 6.423229 3.624816 2.348397 2.655980 3.668952 28 C 7.599005 4.079411 1.343244 4.041954 4.682742 29 C 7.856660 3.616978 2.352077 4.953660 5.143157 30 C 6.953389 2.343640 3.609324 4.802431 4.693323 31 C 5.631687 1.354953 4.067977 3.689065 3.660777 32 H 7.992489 6.896086 6.855365 4.802893 3.130562 33 H 6.800730 3.369021 5.022358 4.279973 2.135472 34 H 4.083808 4.780767 5.750518 0.975578 3.219162 35 H 2.845571 2.332011 6.237692 3.352615 4.117085 36 H 2.450179 7.275324 10.595999 6.014790 6.825527 37 H 4.424423 8.728778 11.337735 6.540744 7.234229 38 H 6.770709 10.796831 12.644389 7.944555 8.727563 39 H 7.120504 9.735166 9.703156 5.759015 7.391159 40 H 4.922865 7.367365 7.926549 3.580600 5.557438 41 H 6.549530 4.513791 2.590579 2.257555 3.795291 42 H 8.891899 4.504903 2.595610 5.998152 6.112088 43 H 7.402669 2.554571 4.509410 5.771057 5.416346 44 H 4.157989 2.289628 6.166631 3.361696 2.075702 45 H 3.499280 3.833294 6.779016 2.721240 2.042929 46 H 4.201624 4.679764 5.454959 2.607399 5.173032 47 H 3.457461 4.440205 6.564473 3.927287 5.956164 48 H 4.607526 3.510036 4.876486 3.356801 5.259447 6 7 8 9 10 6 N 0.000000 7 N 2.258393 0.000000 8 N 4.394663 6.378784 0.000000 9 N 9.071802 11.132469 7.628929 0.000000 10 C 1.321584 1.358321 5.684663 9.815121 0.000000 11 C 2.202261 1.322179 5.620863 11.235526 2.090931 12 C 2.431834 3.603312 3.337038 9.984869 3.475194 13 C 3.306086 4.403255 2.947420 9.979007 4.294438 14 C 4.612616 5.889514 2.478408 10.049299 5.729466 15 C 5.745385 6.918849 3.188271 10.386855 6.783471 16 C 4.696126 6.412434 1.303935 8.889527 5.967373 17 C 5.992580 8.012084 2.308694 7.759643 7.310182 18 C 5.185297 7.312731 1.378682 6.861568 6.488292 19 C 8.143318 10.267150 6.484153 1.163166 8.975601 20 C 5.550784 7.786104 2.461723 5.392362 6.765231 21 C 6.453567 8.707027 3.731041 4.833320 7.623380 22 C 7.168267 9.413470 4.875574 3.511933 8.224017 23 C 7.092080 9.287215 5.087428 2.591999 8.048592 24 C 6.276838 8.425123 4.249852 3.509128 7.234504 25 C 5.454636 7.636174 2.869620 4.831880 6.552519 26 C 4.033842 4.354333 4.411699 11.310630 4.658589 27 C 4.426034 4.473752 5.163563 11.472311 4.799093 28 C 5.507516 5.046581 6.517327 12.783739 5.643755 29 C 6.183459 5.490245 7.198629 13.876656 6.301630 30 C 5.909561 5.387687 6.685376 13.753821 6.193900 31 C 4.900863 4.838423 5.359152 12.537380 5.420312 32 H 2.102925 2.152796 6.303540 9.496765 1.082103 33 H 3.231174 2.150561 6.119611 12.188992 3.150929 34 H 3.240577 5.003939 1.874673 8.131217 4.372617 35 H 5.089480 6.133893 3.319889 10.940537 6.149796 36 H 6.861028 8.904678 3.352172 7.714878 8.163502 37 H 6.825741 9.039305 4.071736 5.637913 8.023578 38 H 7.996327 10.223455 5.833977 3.495725 9.020055 39 H 6.540131 8.565646 4.890240 3.491302 7.371830 40 H 5.056887 7.125507 2.523254 5.646044 6.130307 41 H 4.232068 4.553880 4.899241 10.662033 4.617749 42 H 7.130645 6.215522 8.272892 14.876266 7.126379 43 H 6.696661 6.051196 7.450986 14.668273 6.953579 44 H 3.258499 3.971537 4.052350 10.916362 4.126382 45 H 2.511741 4.188385 2.723846 9.159427 3.747391 46 H 5.644122 6.940719 3.007893 9.665747 6.662304 47 H 6.641250 7.910449 3.494584 10.581649 7.743102 48 H 6.096075 6.931660 4.191354 11.346656 6.992283 11 12 13 14 15 11 C 0.000000 12 C 2.527219 0.000000 13 C 3.371637 1.554532 0.000000 14 C 4.786801 2.543276 1.565107 0.000000 15 C 5.876247 3.916754 2.560596 1.534232 0.000000 16 C 5.437247 2.958237 2.512732 1.503548 2.482397 17 C 7.195555 4.769357 4.805811 3.914533 4.678239 18 C 6.630207 4.349053 4.249043 3.669521 4.359889 19 C 10.281491 8.910863 8.897874 8.919189 9.286092 20 C 7.324206 5.318253 5.256839 4.932823 5.496935 21 C 8.309994 6.357896 6.501174 6.144023 6.787038 22 C 9.177594 7.433450 7.565646 7.342403 7.905011 23 C 9.170245 7.623463 7.599087 7.542418 7.956154 24 C 8.285199 6.782127 6.568775 6.599298 6.895517 25 C 7.320012 5.587908 5.315158 5.237796 5.584087 26 C 3.283144 2.517850 1.526018 2.543480 3.003176 27 C 3.714445 3.594119 2.536596 3.621927 3.656873 28 C 4.373568 4.733814 3.812115 4.773567 4.656294 29 C 4.666510 5.086583 4.355405 5.135277 5.108867 30 C 4.323526 4.390967 3.852447 4.440364 4.661940 31 C 3.633404 3.103714 2.565009 3.144453 3.641035 32 H 3.136063 4.461688 5.222623 6.634769 7.637116 33 H 1.081118 2.863940 3.569553 4.857700 5.890144 34 H 4.366528 2.645014 1.921048 2.474308 3.078531 35 H 4.911030 2.740100 2.172221 1.093322 2.156177 36 H 8.118628 5.729979 5.866526 4.951264 5.676710 37 H 8.561143 6.513621 6.794437 6.308886 7.061686 38 H 10.014603 8.294001 8.527278 8.272799 8.883169 39 H 8.529669 7.240671 6.910965 7.076388 7.238822 40 H 6.774006 5.105673 4.600267 4.614867 4.812556 41 H 4.016775 3.839358 2.727632 3.854455 3.795358 42 H 5.498857 6.134711 5.439390 6.186597 6.073763 43 H 4.964884 5.067475 4.701149 5.118956 5.382211 44 H 2.739240 1.091041 2.188536 2.809718 4.222005 45 H 3.307890 1.091296 2.179362 2.733751 4.177974 46 H 6.050178 4.219212 2.779655 2.169155 1.092427 47 H 6.831723 4.709745 3.512082 2.171370 1.092817 48 H 5.858714 4.241808 2.830649 2.174948 1.092842 16 17 18 19 20 16 C 0.000000 17 C 2.433609 0.000000 18 C 2.227472 1.371992 0.000000 19 C 7.736563 6.609244 5.698425 0.000000 20 C 3.594618 2.535070 1.469334 4.229207 0.000000 21 C 4.720348 3.029523 2.503244 3.717414 1.403361 22 C 5.976251 4.406270 3.774156 2.452250 2.424452 23 C 6.324041 5.205526 4.269595 1.428845 2.800364 24 C 5.541377 4.942428 3.763720 2.452655 2.425033 25 C 4.158201 3.762193 2.486240 3.718164 1.402980 26 C 3.862888 6.242878 5.741417 10.259562 6.741481 27 C 4.863319 7.225910 6.532426 10.487177 7.341852 28 C 6.122915 8.523905 7.889318 11.820721 8.724427 29 C 6.582436 8.993873 8.544057 12.874347 9.528817 30 C 5.885791 8.232176 7.962935 12.699877 9.082764 31 C 4.543958 6.868596 6.609382 11.461650 7.754017 32 H 6.751339 7.903819 6.994907 8.753057 7.057943 33 H 5.718330 7.617562 7.185044 11.205310 8.028380 34 H 2.406263 4.147239 3.125805 7.069265 3.737155 35 H 2.120124 4.262178 4.328659 9.796721 5.697813 36 H 3.492999 1.080691 2.215400 6.603512 2.938386 37 H 4.827052 2.744453 2.730537 4.583164 2.163540 38 H 6.864111 5.070422 4.648517 2.674953 3.408000 39 H 6.183568 5.881227 4.633328 2.676186 3.408716 40 H 3.779204 4.031512 2.685807 4.593101 2.152390 41 H 4.870881 7.112557 6.245331 9.719415 6.869486 42 H 7.647753 10.062195 9.621610 13.890554 10.599739 43 H 6.537070 8.800482 8.670523 13.596462 9.864095 44 H 3.372176 5.123277 4.974560 9.826296 6.084451 45 H 2.545668 3.903217 3.495750 8.070557 4.429519 46 H 2.765233 4.801345 4.202712 8.602376 5.106842 47 H 2.695095 4.493241 4.417336 9.471051 5.611484 48 H 3.437263 5.711970 5.413857 10.262143 6.541916 21 22 23 24 25 21 C 0.000000 22 C 1.384931 0.000000 23 C 2.411891 1.403301 0.000000 24 C 2.791235 2.429097 1.402101 0.000000 25 C 2.416695 2.790750 2.411422 1.385816 0.000000 26 C 8.012339 9.049614 9.001879 7.894422 6.687943 27 C 8.673028 9.576661 9.328133 8.105999 7.025300 28 C 10.058040 10.960682 10.687064 9.443539 8.388850 29 C 10.824839 11.826280 11.679140 10.491355 9.356461 30 C 10.312525 11.413762 11.430060 10.337606 9.114006 31 C 8.958354 10.084310 10.162748 9.122589 7.866331 32 H 7.820949 8.250691 7.970724 7.214632 6.728276 33 H 9.043665 9.996095 10.044356 9.140191 8.094533 34 H 5.068114 5.963977 5.813539 4.698942 3.502626 35 H 6.796535 8.066349 8.397086 7.542343 6.168311 36 H 2.932566 4.251578 5.272240 5.284260 4.287696 37 H 1.085118 2.133111 3.390244 3.876104 3.405105 38 H 2.147099 1.084764 2.159991 3.411536 3.875483 39 H 3.876177 3.411931 2.159078 1.084951 2.148222 40 H 3.398218 3.874947 3.395293 2.143184 1.084225 41 H 8.219840 9.009775 8.629816 7.354336 6.373413 42 H 11.902481 12.892304 12.715816 11.507584 10.395273 43 H 11.046785 12.199534 12.298744 11.252686 9.997209 44 H 7.043792 8.197626 8.510391 7.737922 6.506935 45 H 5.367100 6.464678 6.763464 6.047871 4.861053 46 H 6.463369 7.453493 7.335104 6.178887 4.946841 47 H 6.809241 7.968566 8.125987 7.161066 5.846894 48 H 7.846931 8.951975 8.954453 7.842610 6.559040 26 27 28 29 30 26 C 0.000000 27 C 1.396330 0.000000 28 C 2.411422 1.386970 0.000000 29 C 2.829502 2.430253 1.386777 0.000000 30 C 2.446189 2.787172 2.383577 1.391038 0.000000 31 C 1.396572 2.380641 2.724765 2.396293 1.385679 32 H 5.632943 5.637336 6.455477 7.202039 7.198488 33 H 3.113749 3.636443 4.039740 4.022915 3.544017 34 H 3.199314 3.619736 5.005757 5.886240 5.640292 35 H 2.778578 4.050386 5.013271 5.077275 4.131640 36 H 7.298701 8.303000 9.596246 10.036831 9.231356 37 H 8.317639 9.120242 10.492530 11.145424 10.508299 38 H 10.027360 10.600498 11.986294 12.821759 12.362716 39 H 8.116450 8.142229 9.424572 10.564871 10.553472 40 H 5.870416 6.089936 7.431509 8.449242 8.299415 41 H 2.147515 1.082695 2.148375 3.405745 3.869781 42 H 3.913576 3.406604 2.148533 1.084281 2.164849 43 H 3.413101 3.871047 3.381564 2.164646 1.084421 44 H 2.745205 4.003242 4.942815 4.992993 4.050431 45 H 3.464108 4.496741 5.721548 6.140543 5.431984 46 H 3.321370 3.637246 4.724403 5.443384 5.237877 47 H 4.014854 4.719603 5.639844 5.978092 5.438986 48 H 2.674785 3.187336 3.930778 4.253026 3.877442 31 32 33 34 35 31 C 0.000000 32 H 6.462073 0.000000 33 H 3.050495 4.167252 0.000000 34 H 4.437243 5.007906 4.939652 0.000000 35 H 2.861443 7.128561 4.780737 3.475580 0.000000 36 H 7.869354 8.705684 8.547712 5.188991 5.206778 37 H 9.130371 8.287649 9.230639 5.596626 6.807996 38 H 11.017439 9.002591 10.837640 6.987603 8.933825 39 H 9.416521 7.263000 9.407794 4.993043 8.082057 40 H 7.111109 6.377261 7.506988 2.721423 5.629059 41 H 3.369065 5.314209 4.208339 3.181621 4.522918 42 H 3.390656 7.982640 4.790821 6.940892 6.085008 43 H 2.136231 7.977489 4.047610 6.560291 4.607614 44 H 2.801670 5.162199 2.706338 3.626358 2.559701 45 H 4.103397 4.595037 3.800596 2.534105 3.025464 46 H 4.262767 7.409658 6.216746 2.660413 3.063592 47 H 4.459112 8.592794 6.815912 3.882779 2.514865 48 H 3.093852 7.890588 5.709499 3.758139 2.478252 36 37 38 39 40 36 H 0.000000 37 H 2.317673 0.000000 38 H 4.713078 2.457244 0.000000 39 H 6.297663 4.961012 4.307375 0.000000 40 H 4.758132 4.301370 4.959692 2.473434 0.000000 41 H 8.189511 8.778236 10.056155 7.288714 5.391262 42 H 11.101524 12.229130 13.892913 11.539174 9.467957 43 H 9.751552 11.159351 13.116795 11.520595 9.224721 44 H 6.017607 7.057062 9.003646 8.254324 6.070233 45 H 4.811403 5.472458 7.283357 6.621954 4.555543 46 H 5.810996 6.895579 8.478221 6.407035 4.068293 47 H 5.382363 6.991450 8.897416 7.580663 5.188743 48 H 6.708088 8.123726 9.940719 8.109659 5.721899 41 42 43 44 45 41 H 0.000000 42 H 4.290944 0.000000 43 H 4.953734 2.523523 0.000000 44 H 4.492093 5.993533 4.523588 0.000000 45 H 4.575936 7.199584 6.079799 1.771254 0.000000 46 H 3.461434 6.399150 6.080067 4.759830 4.404883 47 H 4.872150 6.893771 6.029648 4.906404 4.823906 48 H 3.537853 5.150477 4.581081 4.414243 4.740255 46 47 48 46 H 0.000000 47 H 1.775698 0.000000 48 H 1.774912 1.770938 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298423 0.0729371 0.0658814 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.0388846878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.044393 -0.016773 0.021867 Rot= 0.999999 0.000667 0.000469 -0.000858 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 3.11D-15 for 118. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2374 2262. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 118. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2447 2175. Error on total polarization charges = 0.01043 SCF Done: E(RAPF) = -1794.20957899 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 0.001031550 -0.000496519 -0.000521353 2 9 0.000047087 -0.000614799 -0.000234518 3 9 0.000864615 -0.000317839 -0.000470269 4 8 0.002789605 0.002531123 -0.003459144 5 7 0.002740578 0.000772572 0.001050381 6 7 -0.000422134 -0.001312050 0.001236581 7 7 0.000752687 0.001436165 -0.000606754 8 7 -0.001055857 -0.001110004 0.001241754 9 7 -0.000128110 -0.000202687 0.000201071 10 6 -0.002470212 -0.000149189 -0.001601497 11 6 -0.000069571 -0.000518948 0.000513999 12 6 -0.000382183 -0.000159034 -0.000456676 13 6 -0.000301564 0.000185704 0.000057782 14 6 0.000599553 -0.000002114 -0.000569030 15 6 -0.000264678 -0.000007757 -0.000114738 16 6 -0.002756736 0.001229926 0.000144907 17 6 0.000485672 0.000054051 -0.000224102 18 6 0.000194660 -0.000321751 0.000934246 19 6 0.000439409 0.000327921 -0.000314800 20 6 0.000179644 -0.000094579 -0.000027305 21 6 -0.000122908 0.000097647 -0.000289879 22 6 0.000419350 -0.000219178 0.000062213 23 6 -0.000565439 0.000012781 0.000133359 24 6 0.000351148 -0.000211516 0.000231179 25 6 -0.000453620 0.000286604 0.000111506 26 6 0.000009555 -0.000438901 0.000336710 27 6 -0.000092405 -0.000195050 0.000103076 28 6 -0.001295072 0.000474072 0.000892831 29 6 0.000487792 -0.000159688 -0.000325027 30 6 -0.000082437 -0.000023087 0.000107518 31 6 -0.000598523 0.000060544 0.000279708 32 1 -0.000222862 -0.000066220 -0.000094764 33 1 0.000322514 0.000276469 0.000075418 34 1 -0.000648096 -0.001477845 0.001992965 35 1 -0.000140886 0.000150659 -0.000149164 36 1 -0.000007378 0.000058466 -0.000112547 37 1 0.000022067 -0.000056302 -0.000019512 38 1 0.000001048 0.000000479 -0.000086776 39 1 -0.000103422 0.000026999 0.000036746 40 1 0.000088866 -0.000158161 0.000054906 41 1 0.000078216 -0.000078625 0.000038873 42 1 -0.000127122 0.000041700 0.000046874 43 1 0.000033897 0.000005251 -0.000051790 44 1 0.000380297 0.000311445 0.000016224 45 1 0.000198696 0.000090251 -0.000221799 46 1 -0.000072296 0.000000462 -0.000004925 47 1 -0.000097926 -0.000088609 -0.000014290 48 1 -0.000037073 0.000049163 0.000069831 ------------------------------------------------------------------- Cartesian Forces: Max 0.003459144 RMS 0.000757861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002973260 RMS 0.000612148 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= -2.27D-04 DEPred=-4.26D-04 R= 5.35D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 5.0454D-01 6.7643D-01 Trust test= 5.35D-01 RLast= 2.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00222 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 0.04194 0.04387 Eigenvalues --- 0.04653 0.05155 0.05386 0.05567 0.05611 Eigenvalues --- 0.05834 0.06582 0.07206 0.09559 0.12743 Eigenvalues --- 0.15381 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 0.17557 0.18730 0.21985 0.22107 Eigenvalues --- 0.22366 0.22857 0.23431 0.23528 0.23667 Eigenvalues --- 0.23822 0.24423 0.24524 0.24716 0.24992 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25926 0.27228 0.29030 0.29252 Eigenvalues --- 0.30414 0.31127 0.33073 0.33943 0.34396 Eigenvalues --- 0.34491 0.34518 0.34554 0.34580 0.34865 Eigenvalues --- 0.35331 0.35414 0.35424 0.35450 0.35486 Eigenvalues --- 0.35499 0.35666 0.35796 0.35827 0.35925 Eigenvalues --- 0.36076 0.38676 0.40962 0.41598 0.42350 Eigenvalues --- 0.42850 0.43074 0.44682 0.45363 0.45618 Eigenvalues --- 0.46621 0.46627 0.46884 0.46912 0.47443 Eigenvalues --- 0.47688 0.48010 0.48125 0.48922 0.51684 Eigenvalues --- 0.52265 0.53620 0.54194 0.56423 0.58948 Eigenvalues --- 0.61852 0.63879 1.26051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.44756540D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.95387 0.04613 Iteration 1 RMS(Cart)= 0.06022053 RMS(Int)= 0.00067652 Iteration 2 RMS(Cart)= 0.00116483 RMS(Int)= 0.00000884 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28815 -0.00106 0.00008 -0.00317 -0.00308 3.28507 R2 3.24037 0.00016 0.00013 -0.00139 -0.00127 3.23910 R3 2.56049 -0.00034 0.00015 -0.00229 -0.00214 2.55835 R4 2.53836 0.00103 -0.00028 0.00462 0.00434 2.54270 R5 2.65066 0.00082 -0.00026 0.00432 0.00406 2.65472 R6 1.84357 0.00252 -0.00013 0.00474 0.00461 1.84818 R7 2.55376 -0.00117 -0.00014 0.00022 0.00009 2.55385 R8 2.54379 0.00022 0.00025 -0.00279 -0.00253 2.54126 R9 2.73101 0.00076 -0.00028 0.00471 0.00443 2.73544 R10 2.49743 0.00001 -0.00003 0.00033 0.00030 2.49773 R11 2.56685 -0.00002 -0.00004 0.00042 0.00038 2.56723 R12 2.49856 -0.00077 -0.00035 0.00352 0.00317 2.50173 R13 2.46408 0.00129 -0.00006 0.00216 0.00210 2.46618 R14 2.60533 0.00034 -0.00005 0.00107 0.00102 2.60636 R15 2.19807 0.00012 -0.00006 0.00081 0.00075 2.19881 R16 2.04488 -0.00024 -0.00006 0.00029 0.00023 2.04511 R17 2.04302 -0.00014 0.00002 -0.00049 -0.00047 2.04254 R18 2.93764 0.00046 0.00002 0.00086 0.00088 2.93852 R19 2.06177 -0.00011 0.00009 -0.00131 -0.00122 2.06055 R20 2.06225 -0.00026 0.00005 -0.00108 -0.00103 2.06122 R21 2.95762 0.00211 0.00016 0.00334 0.00350 2.96113 R22 2.88376 -0.00113 -0.00011 -0.00121 -0.00132 2.88244 R23 2.89928 0.00008 0.00000 0.00018 0.00018 2.89946 R24 2.84129 0.00187 0.00003 0.00354 0.00357 2.84487 R25 2.06608 0.00023 0.00008 -0.00049 -0.00042 2.06566 R26 2.06439 -0.00006 -0.00003 0.00026 0.00023 2.06461 R27 2.06513 0.00013 0.00005 -0.00036 -0.00031 2.06482 R28 2.06517 -0.00005 -0.00001 -0.00003 -0.00004 2.06514 R29 2.59269 -0.00056 -0.00002 -0.00052 -0.00055 2.59214 R30 2.04221 -0.00010 -0.00003 0.00020 0.00016 2.04238 R31 2.77664 0.00022 0.00002 0.00011 0.00014 2.77678 R32 2.70013 0.00009 0.00012 -0.00126 -0.00115 2.69898 R33 2.65197 -0.00013 -0.00012 0.00124 0.00112 2.65309 R34 2.65125 -0.00017 -0.00014 0.00144 0.00130 2.65255 R35 2.61714 0.00026 0.00002 0.00014 0.00016 2.61730 R36 2.05058 -0.00005 0.00004 -0.00053 -0.00049 2.05009 R37 2.65186 -0.00035 -0.00012 0.00092 0.00080 2.65266 R38 2.04991 -0.00009 0.00001 -0.00024 -0.00023 2.04967 R39 2.64959 -0.00019 -0.00010 0.00091 0.00081 2.65040 R40 2.61881 0.00029 0.00003 0.00003 0.00006 2.61887 R41 2.05026 -0.00011 -0.00001 -0.00013 -0.00014 2.05012 R42 2.04889 -0.00005 0.00000 -0.00012 -0.00011 2.04877 R43 2.63868 -0.00038 -0.00007 0.00027 0.00020 2.63888 R44 2.63914 -0.00006 -0.00001 0.00005 0.00004 2.63917 R45 2.62099 -0.00026 0.00001 -0.00053 -0.00052 2.62047 R46 2.04600 0.00012 0.00001 0.00012 0.00013 2.04613 R47 2.62063 -0.00011 0.00001 -0.00030 -0.00029 2.62034 R48 2.62868 0.00023 0.00002 0.00016 0.00017 2.62885 R49 2.04899 -0.00005 -0.00001 0.00003 0.00002 2.04902 R50 2.61855 0.00007 -0.00003 0.00046 0.00044 2.61899 R51 2.04926 -0.00000 0.00001 -0.00015 -0.00013 2.04912 A1 1.56317 0.00076 -0.00003 0.00226 0.00222 1.56540 A2 1.85645 0.00004 0.00045 -0.00530 -0.00486 1.85159 A3 1.91031 0.00099 0.00014 0.00089 0.00103 1.91134 A4 2.10804 -0.00038 -0.00035 0.00334 0.00299 2.11103 A5 2.26400 -0.00061 0.00021 -0.00408 -0.00387 2.26013 A6 1.79291 -0.00181 -0.00041 -0.00015 -0.00056 1.79235 A7 1.78935 -0.00159 -0.00026 -0.00119 -0.00145 1.78790 A8 1.95890 0.00107 0.00017 0.00112 0.00130 1.96020 A9 2.00449 0.00205 0.00047 0.00028 0.00075 2.00524 A10 2.12481 -0.00108 -0.00023 -0.00046 -0.00068 2.12413 A11 2.15386 -0.00097 -0.00024 0.00016 -0.00008 2.15378 A12 1.92770 0.00037 0.00007 0.00017 0.00024 1.92794 A13 2.14436 0.00021 0.00008 0.00013 0.00020 2.14456 A14 2.21108 -0.00058 -0.00015 -0.00036 -0.00052 2.21056 A15 1.96492 0.00101 0.00019 0.00073 0.00092 1.96584 A16 1.90339 -0.00058 0.00018 -0.00344 -0.00326 1.90012 A17 1.85818 -0.00043 -0.00033 0.00081 0.00048 1.85866 A18 1.92695 0.00020 -0.00012 0.00454 0.00442 1.93137 A19 1.91412 -0.00043 -0.00007 -0.00162 -0.00168 1.91244 A20 1.89388 0.00019 0.00015 -0.00126 -0.00111 1.89277 A21 1.91966 -0.00086 0.00015 -0.00224 -0.00210 1.91756 A22 1.91657 0.00220 0.00038 0.00908 0.00946 1.92603 A23 1.87506 -0.00085 -0.00036 -0.00237 -0.00272 1.87234 A24 1.90630 -0.00010 0.00019 -0.00055 -0.00036 1.90595 A25 1.91349 0.00134 -0.00004 0.00183 0.00178 1.91527 A26 1.93265 -0.00174 -0.00033 -0.00577 -0.00609 1.92655 A27 1.94450 -0.00065 -0.00005 0.00251 0.00241 1.94691 A28 1.91849 0.00297 0.00053 0.01138 0.01190 1.93039 A29 1.88990 -0.00095 -0.00026 -0.00510 -0.00534 1.88456 A30 1.91291 -0.00113 -0.00005 0.00128 0.00117 1.91408 A31 1.90482 0.00055 -0.00003 -0.00469 -0.00472 1.90010 A32 1.89231 -0.00081 -0.00016 -0.00583 -0.00597 1.88634 A33 1.92351 0.00005 -0.00017 0.00240 0.00222 1.92574 A34 1.92617 0.00006 0.00019 -0.00211 -0.00192 1.92425 A35 1.93109 -0.00011 -0.00005 0.00008 0.00003 1.93112 A36 1.89715 -0.00004 0.00006 -0.00079 -0.00073 1.89642 A37 1.89588 0.00004 -0.00011 0.00153 0.00142 1.89731 A38 1.88917 0.00000 0.00008 -0.00113 -0.00105 1.88812 A39 1.98303 -0.00123 -0.00008 -0.00206 -0.00218 1.98085 A40 2.13928 -0.00064 -0.00020 0.00053 0.00028 2.13956 A41 2.16082 0.00187 0.00028 0.00136 0.00160 2.16242 A42 1.92754 0.00021 0.00005 -0.00033 -0.00029 1.92725 A43 2.10756 -0.00018 0.00008 -0.00149 -0.00140 2.10616 A44 2.24782 -0.00003 -0.00014 0.00179 0.00166 2.24948 A45 1.99206 -0.00081 -0.00011 -0.00096 -0.00107 1.99098 A46 2.08718 0.00064 0.00004 0.00123 0.00127 2.08845 A47 2.20385 0.00017 0.00006 -0.00025 -0.00018 2.20367 A48 2.11577 -0.00018 0.00008 -0.00142 -0.00135 2.11442 A49 2.09234 0.00038 0.00002 0.00070 0.00072 2.09306 A50 2.07508 -0.00019 -0.00010 0.00073 0.00063 2.07570 A51 2.10840 0.00010 0.00006 -0.00044 -0.00038 2.10802 A52 2.09864 -0.00005 -0.00013 0.00140 0.00128 2.09992 A53 2.07599 -0.00005 0.00006 -0.00093 -0.00087 2.07512 A54 2.09037 0.00004 0.00011 -0.00129 -0.00118 2.08920 A55 2.09938 -0.00003 0.00013 -0.00169 -0.00156 2.09782 A56 2.09339 -0.00001 -0.00024 0.00298 0.00274 2.09612 A57 2.09370 0.00014 0.00008 -0.00062 -0.00054 2.09316 A58 2.09573 -0.00010 0.00015 -0.00212 -0.00197 2.09377 A59 2.09375 -0.00004 -0.00024 0.00274 0.00250 2.09625 A60 2.09010 -0.00000 0.00018 -0.00218 -0.00200 2.08810 A61 2.09341 0.00000 -0.00024 0.00289 0.00265 2.09606 A62 2.09967 -0.00000 0.00006 -0.00071 -0.00065 2.09902 A63 2.10861 0.00010 -0.00001 0.00046 0.00045 2.10906 A64 2.08219 0.00011 -0.00014 0.00216 0.00203 2.08422 A65 2.09235 -0.00021 0.00015 -0.00264 -0.00249 2.08986 A66 2.10119 -0.00030 -0.00015 0.00115 0.00098 2.10217 A67 2.14080 -0.00003 0.00005 -0.00060 -0.00057 2.14023 A68 2.04108 0.00033 0.00010 -0.00038 -0.00030 2.04078 A69 2.09585 -0.00018 -0.00001 -0.00054 -0.00055 2.09530 A70 2.08603 0.00010 -0.00011 0.00166 0.00155 2.08758 A71 2.10130 0.00009 0.00012 -0.00112 -0.00100 2.10031 A72 2.07098 -0.00022 0.00011 -0.00189 -0.00178 2.06920 A73 2.07652 -0.00001 -0.00002 0.00028 0.00026 2.07678 A74 2.13568 0.00023 -0.00008 0.00160 0.00152 2.13720 A75 2.06302 -0.00013 0.00008 -0.00122 -0.00114 2.06188 A76 2.09967 0.00020 -0.00016 0.00264 0.00248 2.10216 A77 2.12049 -0.00007 0.00008 -0.00143 -0.00134 2.11915 A78 2.08233 -0.00004 -0.00001 0.00019 0.00018 2.08252 A79 2.11995 -0.00005 0.00010 -0.00144 -0.00135 2.11860 A80 2.08090 0.00008 -0.00008 0.00124 0.00116 2.08206 A81 2.08318 -0.00008 0.00008 -0.00123 -0.00116 2.08203 A82 2.05159 0.00029 -0.00001 0.00091 0.00089 2.05248 A83 2.14840 -0.00022 -0.00007 0.00035 0.00028 2.14868 A84 3.14617 -0.00043 -0.00030 -0.01288 -0.01317 3.13300 A85 3.13653 0.00038 0.00037 0.00983 0.01020 3.14673 D1 -0.00352 0.00023 0.00014 0.00924 0.00937 0.00585 D2 3.12674 -0.00020 -0.00041 -0.00686 -0.00726 3.11948 D3 0.00931 -0.00016 -0.00009 -0.00642 -0.00652 0.00280 D4 -3.10941 -0.00007 0.00012 -0.00529 -0.00518 -3.11459 D5 1.23788 0.00032 -0.00246 0.04504 0.04258 1.28046 D6 -0.86048 -0.00040 -0.00303 0.04139 0.03836 -0.82212 D7 -2.96357 0.00094 -0.00263 0.04456 0.04193 -2.92164 D8 0.00362 -0.00005 0.00003 -0.00212 -0.00209 0.00153 D9 3.10557 0.00003 0.00002 0.00159 0.00162 3.10719 D10 -0.00356 -0.00005 -0.00012 0.00094 0.00082 -0.00274 D11 -3.13559 0.00012 -0.00029 0.00709 0.00680 -3.12879 D12 -3.10087 -0.00014 -0.00010 -0.00344 -0.00353 -3.10440 D13 0.05028 0.00002 -0.00026 0.00271 0.00245 0.05273 D14 -1.58542 0.00035 -0.00045 0.01525 0.01479 -1.57063 D15 2.55275 -0.00018 -0.00056 0.01142 0.01087 2.56362 D16 0.51254 0.00012 -0.00064 0.01421 0.01357 0.52611 D17 1.50757 0.00048 -0.00047 0.01998 0.01951 1.52708 D18 -0.63744 -0.00004 -0.00057 0.01615 0.01558 -0.62186 D19 -2.67765 0.00026 -0.00066 0.01894 0.01828 -2.65937 D20 -0.00265 0.00012 0.00007 0.00270 0.00278 0.00013 D21 3.13241 0.00001 0.00002 0.00017 0.00019 3.13259 D22 0.00061 -0.00014 -0.00015 -0.00217 -0.00231 -0.00170 D23 -3.13432 -0.00003 -0.00009 0.00041 0.00033 -3.13399 D24 0.00179 0.00011 0.00015 0.00066 0.00081 0.00260 D25 3.13337 -0.00006 0.00033 -0.00578 -0.00545 3.12792 D26 -0.00337 -0.00023 -0.00015 -0.00934 -0.00948 -0.01284 D27 -3.13346 0.00023 0.00042 0.00699 0.00741 -3.12605 D28 0.01092 0.00010 0.00007 0.00427 0.00435 0.01526 D29 3.13837 0.00010 -0.00006 0.00561 0.00555 -3.13926 D30 0.93502 -0.00114 -0.00290 0.00355 0.00065 0.93567 D31 3.03957 0.00097 -0.00222 0.01300 0.01078 3.05035 D32 -1.12309 -0.00040 -0.00253 0.00669 0.00416 -1.11893 D33 3.06678 -0.00103 -0.00262 0.00291 0.00029 3.06707 D34 -1.11185 0.00108 -0.00194 0.01236 0.01042 -1.10143 D35 1.00867 -0.00029 -0.00225 0.00605 0.00380 1.01247 D36 -1.13038 -0.00095 -0.00256 0.00316 0.00060 -1.12978 D37 0.97417 0.00117 -0.00188 0.01260 0.01072 0.98490 D38 3.09470 -0.00020 -0.00219 0.00629 0.00410 3.09880 D39 -1.05613 0.00034 0.00095 0.02837 0.02932 -1.02681 D40 1.06785 0.00051 0.00123 0.03947 0.04072 1.10857 D41 3.13216 0.00067 0.00118 0.03592 0.03711 -3.11392 D42 3.12061 0.00010 0.00041 0.02585 0.02625 -3.13633 D43 -1.03860 0.00028 0.00068 0.03695 0.03764 -1.00095 D44 1.02571 0.00043 0.00064 0.03340 0.03403 1.05974 D45 1.01173 -0.00039 0.00054 0.02758 0.02810 1.03982 D46 3.13571 -0.00022 0.00081 0.03867 0.03949 -3.10798 D47 -1.08317 -0.00007 0.00077 0.03513 0.03588 -1.04729 D48 -0.00075 0.00034 -0.00119 -0.03460 -0.03578 -0.03652 D49 -3.12518 0.00009 -0.00107 -0.04689 -0.04796 3.11005 D50 2.08494 -0.00044 -0.00124 -0.03766 -0.03890 2.04604 D51 -1.03950 -0.00069 -0.00112 -0.04996 -0.05108 -1.09058 D52 -2.09363 -0.00081 -0.00123 -0.04083 -0.04207 -2.13570 D53 1.06512 -0.00106 -0.00112 -0.05313 -0.05425 1.01087 D54 1.00056 0.00126 -0.00006 0.01305 0.01299 1.01354 D55 3.09611 0.00128 0.00003 0.01225 0.01227 3.10838 D56 -1.09659 0.00124 0.00022 0.00953 0.00974 -1.08684 D57 -1.12666 -0.00129 -0.00066 -0.00386 -0.00452 -1.13118 D58 0.96890 -0.00127 -0.00058 -0.00466 -0.00524 0.96366 D59 3.05938 -0.00131 -0.00039 -0.00738 -0.00777 3.05162 D60 3.08662 0.00003 -0.00043 0.00525 0.00482 3.09144 D61 -1.10101 0.00005 -0.00034 0.00445 0.00410 -1.09691 D62 0.98948 0.00002 -0.00015 0.00173 0.00158 0.99105 D63 2.38097 -0.00001 -0.00122 0.00768 0.00644 2.38741 D64 -0.77312 -0.00051 -0.00183 -0.01010 -0.01195 -0.78508 D65 -1.75949 0.00038 -0.00096 0.01914 0.01819 -1.74130 D66 1.36960 -0.00012 -0.00157 0.00136 -0.00020 1.36939 D67 0.31815 -0.00009 -0.00112 0.01076 0.00965 0.32780 D68 -2.83594 -0.00059 -0.00173 -0.00702 -0.00874 -2.84469 D69 -0.01334 0.00008 0.00003 0.00275 0.00277 -0.01057 D70 -3.13969 0.00008 0.00017 0.00129 0.00146 -3.13823 D71 3.10303 -0.00002 -0.00019 0.00145 0.00125 3.10428 D72 -0.02332 -0.00002 -0.00005 -0.00001 -0.00007 -0.02338 D73 2.85830 -0.00002 -0.00006 -0.00026 -0.00032 2.85799 D74 -0.28473 -0.00002 -0.00016 0.00083 0.00067 -0.28406 D75 -0.29929 -0.00002 -0.00021 0.00125 0.00104 -0.29825 D76 2.84086 -0.00003 -0.00031 0.00234 0.00203 2.84290 D77 3.12828 0.00003 -0.00014 0.00274 0.00259 3.13088 D78 -0.03248 0.00003 -0.00031 0.00455 0.00424 -0.02824 D79 -0.01188 0.00004 -0.00004 0.00165 0.00161 -0.01027 D80 3.11054 0.00003 -0.00020 0.00347 0.00326 3.11380 D81 -3.13169 -0.00003 0.00016 -0.00278 -0.00262 -3.13431 D82 0.00166 -0.00006 0.00022 -0.00436 -0.00414 -0.00248 D83 0.00850 -0.00003 0.00006 -0.00171 -0.00165 0.00684 D84 -3.14134 -0.00006 0.00012 -0.00330 -0.00318 3.13867 D85 0.00692 -0.00001 -0.00002 0.00004 0.00001 0.00693 D86 3.13893 -0.00002 -0.00007 0.00029 0.00022 3.13915 D87 -3.11575 -0.00000 0.00014 -0.00178 -0.00164 -3.11739 D88 0.01626 -0.00001 0.00009 -0.00153 -0.00143 0.01483 D89 3.14012 -0.00004 0.00007 -0.00202 -0.00195 3.13817 D90 0.00157 -0.00003 0.00007 -0.00169 -0.00162 -0.00005 D91 0.00807 -0.00003 0.00011 -0.00224 -0.00213 0.00594 D92 -3.13048 -0.00002 0.00011 -0.00192 -0.00181 -3.13228 D93 3.13974 0.00004 -0.00005 0.00196 0.00191 -3.14154 D94 0.00214 0.00004 -0.00013 0.00271 0.00259 0.00473 D95 -0.00490 0.00003 -0.00005 0.00164 0.00158 -0.00332 D96 3.14068 0.00002 -0.00013 0.00239 0.00226 -3.14024 D97 -0.00021 -0.00000 -0.00001 0.00008 0.00007 -0.00014 D98 -3.13351 0.00003 -0.00007 0.00165 0.00157 -3.13194 D99 3.13738 0.00000 0.00007 -0.00067 -0.00061 3.13677 D100 0.00407 0.00003 0.00001 0.00090 0.00090 0.00497 D101 -3.12692 -0.00004 0.00011 -0.00413 -0.00403 -3.13095 D102 0.01470 -0.00012 -0.00023 -0.00270 -0.00293 0.01177 D103 -0.00153 0.00019 -0.00001 0.00748 0.00747 0.00594 D104 3.14009 0.00011 -0.00034 0.00890 0.00857 -3.13453 D105 -0.01070 -0.00022 -0.00019 -0.00208 -0.00227 -0.01297 D106 3.12581 0.00008 -0.00010 0.00560 0.00549 3.13130 D107 -3.13569 -0.00045 -0.00007 -0.01399 -0.01406 3.13344 D108 0.00082 -0.00015 0.00001 -0.00631 -0.00630 -0.00548 D109 -3.14133 -0.00008 0.00005 -0.00340 -0.00335 3.13851 D110 0.00117 -0.00010 -0.00000 -0.00372 -0.00372 -0.00256 D111 0.00023 0.00000 0.00038 -0.00484 -0.00446 -0.00423 D112 -3.14046 -0.00002 0.00033 -0.00516 -0.00483 3.13790 D113 -3.14067 -0.00007 -0.00005 -0.00202 -0.00207 3.14044 D114 0.00009 0.00003 -0.00008 0.00166 0.00158 0.00167 D115 0.00002 -0.00004 0.00000 -0.00170 -0.00170 -0.00168 D116 3.14078 0.00005 -0.00003 0.00198 0.00195 -3.14046 D117 -0.00075 0.00009 0.00000 0.00300 0.00301 0.00226 D118 3.14146 0.00014 0.00003 0.00458 0.00461 -3.13711 D119 -3.14150 -0.00000 0.00004 -0.00073 -0.00068 3.14100 D120 0.00071 0.00005 0.00007 0.00085 0.00092 0.00164 D121 3.13693 0.00031 0.00007 0.00862 0.00869 -3.13757 D122 0.00033 0.00001 -0.00001 0.00107 0.00106 0.00139 D123 -0.00528 0.00025 0.00005 0.00707 0.00712 0.00184 D124 3.14131 -0.00005 -0.00004 -0.00047 -0.00051 3.14080 Item Value Threshold Converged? Maximum Force 0.002973 0.000002 NO RMS Force 0.000612 0.000001 NO Maximum Displacement 0.273184 0.000006 NO RMS Displacement 0.060038 0.000004 NO Predicted change in Energy=-2.817107D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973082 7.923126 6.654633 2 9 0 -2.030860 10.770104 2.831350 3 9 0 2.356379 9.485620 -0.085660 4 8 0 1.101318 8.384151 4.415090 5 7 0 1.155479 11.153792 5.099042 6 7 0 2.182754 10.861989 5.927261 7 7 0 2.735533 12.575598 4.562665 8 7 0 -0.482978 7.370923 6.486057 9 7 0 3.738539 4.296930 12.051391 10 6 0 3.103862 11.739092 5.567738 11 6 0 1.503186 12.173380 4.294080 12 6 0 -0.069058 10.382551 5.131296 13 6 0 -0.036812 9.167589 4.161325 14 6 0 -1.338411 8.317309 4.356855 15 6 0 -1.358887 7.096411 3.427798 16 6 0 -1.467324 7.867427 5.787705 17 6 0 -2.198502 7.244850 8.025021 18 6 0 -0.871062 7.020300 7.762267 19 6 0 2.962765 4.762696 11.319877 20 6 0 0.113508 6.446290 8.689786 21 6 0 -0.135823 6.390361 10.070290 22 6 0 0.792205 5.836188 10.936271 23 6 0 2.000539 5.331401 10.430741 24 6 0 2.265937 5.388366 9.054728 25 6 0 1.327542 5.941675 8.198084 26 6 0 0.064424 9.660559 2.721418 27 6 0 1.178518 9.343304 1.941565 28 6 0 1.267985 9.806352 0.637532 29 6 0 0.279804 10.585506 0.055172 30 6 0 -0.838394 10.905324 0.818450 31 6 0 -0.925513 10.442168 2.121770 32 1 0 4.070111 11.780486 6.053388 33 1 0 0.835566 12.589832 3.553050 34 1 0 0.925566 7.914883 5.254981 35 1 0 -2.195618 8.953964 4.122894 36 1 0 -2.757561 7.031420 8.925011 37 1 0 -1.055369 6.797115 10.477605 38 1 0 0.590785 5.799924 12.001428 39 1 0 3.199324 4.997046 8.664065 40 1 0 1.527137 5.978381 7.133083 41 1 0 1.969189 8.733987 2.361033 42 1 0 0.382873 10.929246 -0.968014 43 1 0 -1.644426 11.507767 0.414484 44 1 0 -0.906376 11.040305 4.896308 45 1 0 -0.185261 10.028710 6.156492 46 1 0 -0.482986 6.468373 3.606749 47 1 0 -2.257877 6.501220 3.605161 48 1 0 -1.358007 7.409022 2.380642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.859070 0.000000 3 F 8.733618 5.422795 0.000000 4 O 4.672133 4.244001 4.800538 0.000000 5 N 5.468279 3.929681 5.577283 2.853355 0.000000 6 N 5.979016 5.229498 6.170879 3.097717 1.351440 7 N 7.655724 5.382913 5.594519 4.501185 2.192215 8 N 2.556162 5.225634 7.464673 2.797414 4.349534 9 N 9.344525 12.656899 13.271807 9.053916 10.100688 10 C 7.257560 5.898485 6.131702 4.073624 2.087690 11 C 6.608619 4.074094 5.209042 3.812401 1.344776 12 C 4.099107 3.047722 5.822702 2.424115 1.447530 13 C 4.048080 2.883247 4.885221 1.404818 2.499174 14 C 2.847334 2.970329 5.895113 2.441338 3.849150 15 C 3.701560 3.781973 5.644104 2.947139 5.057413 16 C 1.738383 4.181285 7.192751 2.957870 4.260697 17 C 1.714058 6.279310 9.568235 5.021794 5.923712 18 C 2.541739 6.302389 8.836523 4.117519 5.318401 19 C 8.184565 11.536045 12.359611 8.015984 9.100065 20 C 3.981197 7.590451 9.553870 4.796258 6.011632 21 C 4.697459 8.670384 10.905733 6.122662 7.005072 22 C 6.071665 9.899645 11.715287 7.008100 7.904563 23 C 6.761134 10.177545 11.312773 6.805581 7.939860 24 C 6.295457 9.282025 10.017103 5.644227 7.079597 25 C 4.980337 7.962061 9.068542 4.508648 6.066286 26 C 5.264531 2.373476 3.628133 2.360697 3.012182 27 C 6.439387 3.623200 2.348882 2.654103 3.639788 28 C 7.598599 4.077258 1.345539 4.039849 4.661901 29 C 7.824476 3.616685 2.354092 4.952751 5.150765 30 C 6.892854 2.343507 3.611031 4.801523 4.728714 31 C 5.575389 1.353823 4.069219 3.688198 3.701498 32 H 8.052782 6.973109 6.774304 4.799255 3.130273 33 H 6.775232 3.471117 5.018886 4.301337 2.134162 34 H 4.142288 4.771449 5.747772 0.978017 3.250801 35 H 2.841968 2.234635 6.222158 3.358549 4.125767 36 H 2.448715 7.185997 10.647425 6.087710 6.851559 37 H 4.422741 8.671876 11.421499 6.627523 7.266184 38 H 6.767374 10.754814 12.759285 8.030653 8.753611 39 H 7.120278 9.731577 9.869931 5.824766 7.402177 40 H 4.925741 7.356960 8.068371 3.654659 5.573180 41 H 6.596858 4.513021 2.588662 2.257152 3.743564 42 H 8.854600 4.504065 2.599486 5.997624 6.120172 43 H 7.318090 2.556310 4.510616 5.770697 5.468990 44 H 4.132770 2.366754 6.154885 3.364158 2.074903 45 H 3.528963 3.874593 6.761608 2.718886 2.044894 46 H 4.196008 4.637030 5.549744 2.614122 5.183112 47 H 3.439857 4.344386 6.619679 3.935175 5.960629 48 H 4.597801 3.457274 4.918492 3.337384 5.265986 6 7 8 9 10 6 N 0.000000 7 N 2.259235 0.000000 8 N 4.427858 6.414584 0.000000 9 N 9.111829 11.208184 7.631748 0.000000 10 C 1.321743 1.358522 5.726222 9.890720 0.000000 11 C 2.202008 1.323857 5.640319 11.278791 2.091166 12 C 2.435997 3.605347 3.328153 9.970972 3.478234 13 C 3.303936 4.411518 2.971776 10.011480 4.295865 14 C 4.619543 5.896813 2.482118 10.057074 5.736603 15 C 5.741961 6.933519 3.193043 10.401307 6.786012 16 C 4.723341 6.428966 1.305047 8.892874 5.994490 17 C 6.056377 8.046706 2.308100 7.755665 7.372347 18 C 5.239429 7.355700 1.379224 6.860156 6.548509 19 C 8.178637 10.332134 6.483966 1.163561 9.043069 20 C 5.604616 7.840699 2.463161 5.390824 6.833970 21 C 6.521959 8.765602 3.732123 4.828861 7.705677 22 C 7.230663 9.477290 4.877080 3.506236 8.307176 23 C 7.134560 9.351627 5.088029 2.591771 8.119398 24 C 6.304643 8.488548 4.252662 3.512802 7.293348 25 C 5.486121 7.694651 2.872589 4.833846 6.609393 26 C 4.025939 4.361475 4.440111 11.371720 4.654033 27 C 4.381857 4.443218 5.225253 11.585689 4.753513 28 C 5.471051 5.022856 6.572856 12.912534 5.604717 29 C 6.178923 5.505321 7.229915 13.979210 6.300354 30 C 5.935416 5.438925 6.688802 13.812970 6.228346 31 C 4.931464 4.890066 5.354940 12.574367 5.458258 32 H 2.102774 2.153035 6.353115 9.596332 1.082223 33 H 3.230671 2.151604 6.130098 12.223800 3.150857 34 H 3.273823 5.047529 1.948188 8.197169 4.412184 35 H 5.105531 6.133994 3.320195 10.943640 6.158653 36 H 6.933000 8.941032 3.352236 7.710448 8.233452 37 H 6.907553 9.096611 4.073002 5.631099 8.113515 38 H 8.065629 10.288095 5.834408 3.488530 9.109425 39 H 6.551418 8.629661 4.892685 3.500698 7.419672 40 H 5.072817 7.182656 2.529502 5.648657 6.174314 41 H 4.158363 4.493600 4.988676 10.803755 4.538843 42 H 7.126634 6.231684 8.305091 14.991765 7.125706 43 H 6.742036 6.126312 7.438174 14.710203 7.011118 44 H 3.261501 3.966351 4.021310 10.873985 4.125667 45 H 2.520793 4.190222 2.694639 9.110397 3.753713 46 H 5.638688 6.969278 3.017451 9.687539 6.670190 47 H 6.642865 7.921428 3.493739 10.590311 7.748242 48 H 6.085925 6.943472 4.197804 11.365882 6.986799 11 12 13 14 15 11 C 0.000000 12 C 2.525856 0.000000 13 C 3.379940 1.554997 0.000000 14 C 4.790396 2.544845 1.566961 0.000000 15 C 5.892157 3.919729 2.564317 1.534327 0.000000 16 C 5.440227 2.951587 2.526242 1.505438 2.485032 17 C 7.205055 4.770046 4.826797 3.917316 4.675622 18 C 6.649782 4.343955 4.274764 3.673891 4.362498 19 C 10.315543 8.892315 8.924428 8.922951 9.295580 20 C 7.352074 5.309456 5.285359 4.937921 5.502646 21 C 8.336321 6.351039 6.529829 6.148388 6.790956 22 C 9.207833 7.423539 7.595091 7.347394 7.911544 23 C 9.204273 7.607987 7.627104 7.546941 7.965062 24 C 8.323579 6.766639 6.597770 6.606060 6.907901 25 C 7.355695 5.574680 5.344475 5.244614 5.595171 26 C 3.295083 2.519246 1.525319 2.539078 3.016561 27 C 3.694465 3.579227 2.536777 3.636100 3.700789 28 C 4.362165 4.723728 3.811513 4.779531 4.693594 29 C 4.688961 5.092144 4.355597 5.125214 5.121885 30 C 4.378466 4.412007 3.851891 4.412273 4.646228 31 C 3.689798 3.129587 2.564006 3.111450 3.617681 32 H 3.136660 4.465110 5.222447 6.642584 7.635987 33 H 1.080868 2.860297 3.583684 4.860734 5.916839 34 H 4.403609 2.663449 1.921335 2.468636 3.037633 35 H 4.906638 2.753178 2.169690 1.093102 2.152622 36 H 8.126452 5.731527 5.887138 4.953336 5.672730 37 H 8.584079 6.512387 6.822903 6.313056 7.062682 38 H 10.042740 8.284599 8.555832 8.276382 8.887588 39 H 8.571664 7.222635 6.938349 7.082884 7.252801 40 H 6.814582 5.094282 4.631235 4.624866 4.827863 41 H 3.972814 3.813996 2.730037 3.885504 3.859499 42 H 5.522011 6.140415 5.439641 6.175700 6.086668 43 H 5.040016 5.098648 4.701029 5.080843 5.349922 44 H 2.729931 1.090395 2.191667 2.809337 4.232681 45 H 3.304397 1.090749 2.178132 2.738127 4.173913 46 H 6.079836 4.220944 2.791486 2.170939 1.092546 47 H 6.840585 4.710068 3.514537 2.169941 1.092654 48 H 5.877651 4.250807 2.830008 2.175038 1.092823 16 17 18 19 20 16 C 0.000000 17 C 2.434708 0.000000 18 C 2.229809 1.371699 0.000000 19 C 7.737569 6.607257 5.696630 0.000000 20 C 3.597323 2.534758 1.469407 4.227309 0.000000 21 C 4.721774 3.027857 2.502872 3.716451 1.403954 22 C 5.978222 4.405001 3.773974 2.451708 2.424779 23 C 6.325764 5.203914 4.268399 1.428239 2.799070 24 C 5.545847 4.943485 3.764894 2.451109 2.425971 25 C 4.162898 3.763137 2.487414 3.716119 1.403669 26 C 3.868292 6.251774 5.766824 10.311301 6.779037 27 C 4.896068 7.267476 6.593763 10.588591 7.420608 28 C 6.145375 8.552942 7.943517 11.934121 8.801229 29 C 6.580452 8.990021 8.569394 12.961365 9.576916 30 C 5.858145 8.196562 7.956826 12.746006 9.096539 31 C 4.512420 6.833134 6.597527 11.488268 7.757928 32 H 6.785706 7.984663 7.070702 8.843726 7.145554 33 H 5.709474 7.600850 7.186778 11.229989 8.040556 34 H 2.451931 4.228695 3.211640 7.132281 3.822837 35 H 2.117209 4.260009 4.328804 9.796541 5.698859 36 H 3.493753 1.080778 2.216072 6.603380 2.939515 37 H 4.828088 2.742697 2.730721 4.581887 2.164636 38 H 6.864454 5.067518 4.647235 2.677059 3.407720 39 H 6.187903 5.881967 4.634096 2.676606 3.409287 40 H 3.787524 4.034834 2.689392 4.590007 2.154208 41 H 4.929769 7.188041 6.338539 9.849835 6.980703 42 H 7.644456 10.055494 9.647281 13.988369 10.650941 43 H 6.492684 8.740694 8.644384 13.625337 9.858474 44 H 3.343114 5.085658 4.937146 9.779615 6.044470 45 H 2.539849 3.910807 3.478414 8.018822 4.397792 46 H 2.771794 4.802815 4.209936 8.618288 5.117964 47 H 2.693510 4.482374 4.412962 9.475992 5.610694 48 H 3.439501 5.708975 5.417574 10.275312 6.549618 21 22 23 24 25 21 C 0.000000 22 C 1.385015 0.000000 23 C 2.411507 1.403725 0.000000 24 C 2.793530 2.431591 1.402531 0.000000 25 C 2.418245 2.792021 2.410418 1.385848 0.000000 26 C 8.046130 9.090615 9.051177 7.950415 6.739394 27 C 8.747773 9.661979 9.425349 8.211036 7.123014 28 C 10.129985 11.047742 10.792070 9.558436 8.491244 29 C 10.866213 11.883472 11.756657 10.580501 9.432388 30 C 10.318674 11.433516 11.468404 10.387972 9.153583 31 C 8.956547 10.092623 10.184338 9.153807 7.890012 32 H 7.929617 8.361931 8.064431 7.288503 6.798023 33 H 9.047180 10.006275 10.067007 9.174723 8.125046 34 H 5.161193 6.051100 5.883744 4.755834 3.566089 35 H 6.796053 8.066581 8.397597 7.545989 6.172011 36 H 2.931916 4.251422 5.272268 5.286964 4.289992 37 H 1.084859 2.132436 3.389556 3.878173 3.406796 38 H 2.146129 1.084640 2.161939 3.414462 3.876639 39 H 3.878402 3.414865 2.161023 1.084879 2.147797 40 H 3.400345 3.876156 3.393706 2.141649 1.084165 41 H 8.328043 9.127828 8.757783 7.489112 6.502298 42 H 11.946325 12.954490 12.801732 11.606147 10.477863 43 H 11.031696 12.198852 12.319037 11.286799 10.019901 44 H 6.998988 8.151636 8.465914 7.700678 6.472105 45 H 5.343954 6.432648 6.716520 5.995075 4.812538 46 H 6.473327 7.466436 7.350338 6.197053 4.963444 47 H 6.805387 7.968089 8.129645 7.169457 5.853483 48 H 7.852521 8.960804 8.966629 7.858718 6.573272 26 27 28 29 30 26 C 0.000000 27 C 1.396434 0.000000 28 C 2.410892 1.386693 0.000000 29 C 2.830333 2.430891 1.386625 0.000000 30 C 2.446591 2.787333 2.382709 1.391130 0.000000 31 C 1.396591 2.380530 2.723722 2.396698 1.385910 32 H 5.625091 5.586435 6.409415 7.195346 7.229378 33 H 3.141165 3.640666 4.054009 4.069563 3.621843 34 H 3.194979 3.617057 5.001574 5.881093 5.633569 35 H 2.751581 4.036654 4.987069 5.033488 4.070530 36 H 7.304829 8.343024 9.622244 10.026523 9.187310 37 H 8.343361 9.183535 10.548958 11.169678 10.498749 38 H 10.064797 10.681845 12.068479 12.872899 12.376052 39 H 8.178692 8.256248 9.554304 10.670874 10.619068 40 H 5.929650 6.196459 7.544051 8.536877 8.351353 41 H 2.148614 1.082765 2.147582 3.405751 3.869985 42 H 3.914446 3.407919 2.149905 1.084292 2.164144 43 H 3.413838 3.871161 3.380341 2.163869 1.084350 44 H 2.752507 3.994634 4.938386 5.005044 4.080657 45 H 3.463757 4.482777 5.711417 6.144300 5.448828 46 H 3.357606 3.714655 4.798360 5.490568 5.252377 47 H 4.019391 4.759601 5.671192 5.976926 5.401557 48 H 2.684931 3.219968 3.959982 4.263835 3.864527 31 32 33 34 35 31 C 0.000000 32 H 6.496536 0.000000 33 H 3.124488 4.167616 0.000000 34 H 4.430652 5.046633 4.975924 0.000000 35 H 2.798645 7.139706 4.767844 3.478951 0.000000 36 H 7.827751 8.798691 8.524346 5.273998 5.203103 37 H 9.117196 8.407035 9.223919 5.696430 6.806947 38 H 11.020764 9.124254 10.841488 7.078112 8.932150 39 H 9.458609 7.320448 9.453055 5.030468 8.086090 40 H 7.145219 6.426265 7.550245 2.763910 5.636865 41 H 3.369633 5.227668 4.192081 3.183554 4.527489 42 H 3.390558 7.976241 4.837613 6.935890 6.038849 43 H 2.137092 8.032904 4.143889 6.553174 4.536301 44 H 2.838344 5.162570 2.690676 3.640456 2.571602 45 H 4.122852 4.602993 3.792011 2.552435 3.054855 46 H 4.265213 7.411833 6.262086 2.606353 3.062299 47 H 4.416641 8.596970 6.829590 3.854174 2.507564 48 H 3.074743 7.878022 5.746921 3.705729 2.474648 36 37 38 39 40 36 H 0.000000 37 H 2.315795 0.000000 38 H 4.710875 2.454842 0.000000 39 H 6.300100 4.963023 4.311274 0.000000 40 H 4.762199 4.304125 4.960785 2.470452 0.000000 41 H 8.265997 8.875707 10.170838 7.430086 5.528222 42 H 11.087259 12.253377 13.948462 11.657631 9.562854 43 H 9.680177 11.126709 13.108505 11.571819 9.261345 44 H 5.977332 7.012685 8.954653 8.220326 6.045513 45 H 4.823398 5.465557 7.255904 6.562087 4.504576 46 H 5.811594 6.902489 8.489431 6.426559 4.088486 47 H 5.369507 6.983127 8.894042 7.591844 5.200570 48 H 6.702992 8.125690 9.947186 8.128241 5.740774 41 42 43 44 45 41 H 0.000000 42 H 4.291633 0.000000 43 H 4.953899 2.521097 0.000000 44 H 4.473879 6.005395 4.566178 0.000000 45 H 4.552304 7.203633 6.106344 1.769575 0.000000 46 H 3.563422 6.448066 6.077417 4.769149 4.389286 47 H 4.939756 6.891655 5.968439 4.908861 4.821640 48 H 3.581361 5.161021 4.554946 4.440582 4.742905 46 47 48 46 H 0.000000 47 H 1.775196 0.000000 48 H 1.775900 1.770118 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319061 0.0724366 0.0651229 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.5330724872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-26818.chk" B after Tr= 0.022837 0.004738 -0.006417 Rot= 1.000000 -0.000081 0.000570 -0.000410 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 3.44D-15 for 1902. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3006 2540. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1902. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1105 309. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20952476 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 -0.000093687 0.000652834 -0.000236594 2 9 -0.000009250 0.001149023 0.000177677 3 9 -0.000564731 0.000123083 0.000278858 4 8 -0.001022144 -0.000883503 0.001538628 5 7 0.001202772 -0.000323251 0.001190027 6 7 -0.000370700 -0.001558219 0.000991423 7 7 -0.000590566 0.000582281 -0.000770203 8 7 0.000105942 0.000075213 -0.000948722 9 7 -0.000203952 0.000390733 -0.000713473 10 6 -0.002656460 0.000197691 -0.001382616 11 6 0.001639862 0.000805564 0.000487886 12 6 0.001373210 0.000031235 -0.000451980 13 6 -0.001037565 -0.000024542 0.000030057 14 6 0.000278760 0.000040205 0.000600225 15 6 0.000149926 0.000004471 0.000188426 16 6 -0.000116005 -0.000793019 0.000100057 17 6 -0.000059967 -0.000161551 -0.000219061 18 6 0.000666624 -0.000144276 -0.000231059 19 6 0.000283369 -0.000717557 0.001419311 20 6 0.000405746 -0.000087633 0.000042784 21 6 0.000373718 -0.000228161 -0.000763133 22 6 0.000537103 -0.000149554 -0.000613593 23 6 0.000138039 0.000140024 -0.000277733 24 6 -0.000683349 0.000194059 0.000617505 25 6 -0.000744163 0.000261355 0.000198588 26 6 -0.000285220 -0.001006787 -0.000482320 27 6 0.000011462 0.000128744 0.000350108 28 6 0.000371197 0.000061987 -0.000157428 29 6 0.000294728 -0.000183568 -0.000131316 30 6 0.000016947 -0.000080174 0.000197493 31 6 0.000029963 -0.000001150 -0.000145975 32 1 -0.000274266 -0.000061103 -0.000147189 33 1 0.000244531 0.000165354 -0.000298069 34 1 0.000555430 0.001062754 -0.000122339 35 1 0.000221055 -0.000110786 0.000146128 36 1 0.000082395 -0.000020846 -0.000131377 37 1 -0.000112405 0.000134158 -0.000089754 38 1 0.000288816 -0.000110141 0.000024839 39 1 -0.000016670 0.000020474 0.000260704 40 1 -0.000171076 0.000148468 -0.000017586 41 1 0.000019970 0.000012017 0.000067234 42 1 0.000065043 -0.000032861 0.000091077 43 1 -0.000074989 0.000003707 0.000055465 44 1 -0.000421747 0.000443316 -0.000639887 45 1 0.000224806 -0.000006575 0.000066292 46 1 -0.000105914 -0.000006334 -0.000171039 47 1 -0.000156347 -0.000181746 -0.000005314 48 1 0.000189762 0.000044587 0.000026966 ------------------------------------------------------------------- Cartesian Forces: Max 0.002656460 RMS 0.000554059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002350166 RMS 0.000519062 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= 5.42D-05 DEPred=-2.82D-04 R=-1.93D-01 Trust test=-1.93D-01 RLast= 1.84D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00208 0.00288 0.00314 0.00586 0.00774 Eigenvalues --- 0.01052 0.01168 0.01254 0.01450 0.01528 Eigenvalues --- 0.01690 0.01702 0.01706 0.01792 0.01829 Eigenvalues --- 0.02001 0.02062 0.02069 0.02131 0.02138 Eigenvalues --- 0.02169 0.02172 0.02173 0.02175 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 --- 0.02489 0.02524 0.02551 0.04183 0.04453 Eigenvalues --- 0.04798 0.05376 0.05434 0.05544 0.05617 Eigenvalues --- 0.05835 0.06610 0.07214 0.09560 0.12605 Eigenvalues --- 0.14936 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 0.16477 Eigenvalues --- 0.17422 0.17679 0.19568 0.21948 0.22104 Eigenvalues --- 0.22294 0.22678 0.23318 0.23513 0.23694 Eigenvalues --- 0.23725 0.24366 0.24623 0.24854 0.24992 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25879 0.27190 0.28213 0.29027 0.29215 Eigenvalues --- 0.30320 0.31378 0.33305 0.34049 0.34423 Eigenvalues --- 0.34490 0.34534 0.34570 0.34706 0.35083 Eigenvalues --- 0.35329 0.35415 0.35423 0.35450 0.35486 Eigenvalues --- 0.35499 0.35668 0.35798 0.35840 0.35926 Eigenvalues --- 0.36075 0.38451 0.41003 0.41592 0.42360 Eigenvalues --- 0.42833 0.43007 0.44304 0.45369 0.45895 Eigenvalues --- 0.46623 0.46643 0.46871 0.46887 0.47450 Eigenvalues --- 0.47698 0.48018 0.48214 0.49040 0.51620 Eigenvalues --- 0.52041 0.53615 0.54175 0.56192 0.59284 Eigenvalues --- 0.62371 0.63944 1.26065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-5.51574009D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.38038 0.33917 0.28045 Iteration 1 RMS(Cart)= 0.10919449 RMS(Int)= 0.00110205 Iteration 2 RMS(Cart)= 0.00337571 RMS(Int)= 0.00000502 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000498 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28507 -0.00045 0.00241 -0.00560 -0.00319 3.28188 R2 3.23910 0.00039 0.00157 -0.00238 -0.00082 3.23828 R3 2.55835 0.00038 0.00226 -0.00403 -0.00177 2.55658 R4 2.54270 -0.00064 -0.00439 0.00804 0.00364 2.54634 R5 2.65472 -0.00022 -0.00408 0.00770 0.00362 2.65834 R6 1.84818 -0.00071 -0.00363 0.00697 0.00334 1.85153 R7 2.55385 -0.00138 -0.00088 0.00032 -0.00055 2.55330 R8 2.54126 0.00107 0.00310 -0.00490 -0.00180 2.53946 R9 2.73544 -0.00079 -0.00446 0.00781 0.00335 2.73879 R10 2.49773 -0.00007 -0.00036 0.00060 0.00025 2.49798 R11 2.56723 -0.00015 -0.00046 0.00068 0.00022 2.56746 R12 2.50173 -0.00221 -0.00412 0.00605 0.00193 2.50366 R13 2.46618 -0.00053 -0.00170 0.00314 0.00145 2.46763 R14 2.60636 -0.00057 -0.00093 0.00136 0.00043 2.60679 R15 2.19881 -0.00074 -0.00084 0.00134 0.00050 2.19931 R16 2.04511 -0.00031 -0.00051 0.00049 -0.00002 2.04509 R17 2.04254 0.00012 0.00041 -0.00069 -0.00028 2.04226 R18 2.93852 -0.00038 -0.00042 0.00046 0.00005 2.93856 R19 2.06055 0.00073 0.00131 -0.00163 -0.00032 2.06022 R20 2.06122 0.00004 0.00093 -0.00180 -0.00088 2.06034 R21 2.96113 -0.00082 -0.00118 0.00217 0.00099 2.96212 R22 2.88244 -0.00024 0.00017 -0.00123 -0.00106 2.88138 R23 2.89946 0.00009 -0.00011 0.00036 0.00026 2.89972 R24 2.84487 -0.00144 -0.00204 0.00288 0.00084 2.84570 R25 2.06566 -0.00027 0.00072 -0.00157 -0.00085 2.06482 R26 2.06461 -0.00011 -0.00032 0.00045 0.00013 2.06474 R27 2.06482 0.00023 0.00049 -0.00059 -0.00010 2.06472 R28 2.06514 -0.00001 -0.00001 -0.00001 -0.00003 2.06511 R29 2.59214 0.00042 0.00020 -0.00020 -0.00001 2.59213 R30 2.04238 -0.00015 -0.00029 0.00034 0.00004 2.04242 R31 2.77678 0.00012 0.00006 0.00012 0.00018 2.77696 R32 2.69898 0.00062 0.00141 -0.00199 -0.00057 2.69841 R33 2.65309 -0.00066 -0.00140 0.00199 0.00058 2.65367 R34 2.65255 -0.00100 -0.00165 0.00212 0.00047 2.65302 R35 2.61730 0.00035 0.00001 0.00036 0.00037 2.61767 R36 2.05009 0.00011 0.00052 -0.00087 -0.00034 2.04974 R37 2.65266 -0.00089 -0.00121 0.00134 0.00013 2.65278 R38 2.04967 -0.00003 0.00019 -0.00041 -0.00023 2.04944 R39 2.65040 -0.00056 -0.00109 0.00148 0.00038 2.65078 R40 2.61887 0.00042 0.00015 0.00017 0.00032 2.61920 R41 2.05012 -0.00012 0.00004 -0.00027 -0.00022 2.04990 R42 2.04877 -0.00001 0.00009 -0.00019 -0.00010 2.04867 R43 2.63888 -0.00033 -0.00055 0.00060 0.00005 2.63893 R44 2.63917 0.00047 -0.00009 0.00059 0.00050 2.63967 R45 2.62047 -0.00022 0.00040 -0.00104 -0.00064 2.61983 R46 2.04613 0.00003 -0.00004 0.00016 0.00012 2.04625 R47 2.62034 -0.00033 0.00025 -0.00081 -0.00055 2.61979 R48 2.62885 0.00018 -0.00001 0.00026 0.00025 2.62911 R49 2.04902 -0.00009 -0.00007 0.00001 -0.00006 2.04896 R50 2.61899 -0.00012 -0.00044 0.00077 0.00033 2.61932 R51 2.04912 0.00004 0.00016 -0.00025 -0.00009 2.04903 A1 1.56540 -0.00080 -0.00158 0.00215 0.00058 1.56598 A2 1.85159 0.00006 0.00573 -0.01050 -0.00477 1.84683 A3 1.91134 0.00093 0.00020 0.00184 0.00203 1.91338 A4 2.11103 -0.00052 -0.00398 0.00633 0.00235 2.11338 A5 2.26013 -0.00040 0.00368 -0.00792 -0.00424 2.25589 A6 1.79235 -0.00204 -0.00214 -0.00054 -0.00268 1.78967 A7 1.78790 -0.00123 -0.00071 -0.00205 -0.00275 1.78515 A8 1.96020 -0.00017 0.00026 -0.00015 0.00012 1.96032 A9 2.00524 0.00209 0.00237 0.00063 0.00300 2.00823 A10 2.12413 -0.00108 -0.00096 -0.00087 -0.00183 2.12230 A11 2.15378 -0.00101 -0.00140 0.00023 -0.00117 2.15261 A12 1.92794 0.00025 0.00027 0.00013 0.00040 1.92834 A13 2.14456 0.00024 0.00037 0.00029 0.00067 2.14523 A14 2.21056 -0.00049 -0.00059 -0.00056 -0.00115 2.20941 A15 1.96584 0.00094 0.00058 0.00121 0.00179 1.96763 A16 1.90012 -0.00032 0.00313 -0.00720 -0.00408 1.89605 A17 1.85866 -0.00035 -0.00232 0.00319 0.00088 1.85954 A18 1.93137 -0.00047 -0.00348 0.00574 0.00227 1.93364 A19 1.91244 -0.00013 0.00064 -0.00150 -0.00086 1.91157 A20 1.89277 0.00033 0.00158 -0.00170 -0.00012 1.89264 A21 1.91756 -0.00011 0.00220 -0.00552 -0.00332 1.91424 A22 1.92603 -0.00095 -0.00356 0.00675 0.00320 1.92923 A23 1.87234 0.00055 -0.00051 0.00025 -0.00027 1.87207 A24 1.90595 0.00101 0.00140 0.00058 0.00199 1.90793 A25 1.91527 -0.00089 -0.00132 0.00141 0.00009 1.91536 A26 1.92655 0.00037 0.00175 -0.00353 -0.00178 1.92477 A27 1.94691 0.00049 -0.00181 0.00272 0.00093 1.94784 A28 1.93039 -0.00065 -0.00414 0.00851 0.00438 1.93477 A29 1.88456 0.00004 0.00174 -0.00344 -0.00171 1.88285 A30 1.91408 -0.00055 -0.00101 -0.00122 -0.00221 1.91186 A31 1.90010 -0.00016 0.00276 -0.00572 -0.00296 1.89714 A32 1.88634 0.00087 0.00274 -0.00125 0.00148 1.88782 A33 1.92574 0.00020 -0.00243 0.00503 0.00261 1.92835 A34 1.92425 0.00013 0.00235 -0.00383 -0.00148 1.92276 A35 1.93112 -0.00015 -0.00031 -0.00002 -0.00033 1.93079 A36 1.89642 -0.00011 0.00081 -0.00161 -0.00080 1.89561 A37 1.89731 -0.00012 -0.00153 0.00224 0.00071 1.89802 A38 1.88812 0.00005 0.00114 -0.00190 -0.00076 1.88736 A39 1.98085 0.00095 0.00085 -0.00091 -0.00007 1.98078 A40 2.13956 0.00140 -0.00141 0.00444 0.00301 2.14257 A41 2.16242 -0.00235 0.00069 -0.00407 -0.00340 2.15902 A42 1.92725 0.00041 0.00047 0.00003 0.00051 1.92775 A43 2.10616 -0.00019 0.00137 -0.00304 -0.00166 2.10450 A44 2.24948 -0.00022 -0.00186 0.00304 0.00118 2.25066 A45 1.99098 -0.00039 0.00002 -0.00121 -0.00119 1.98979 A46 2.08845 0.00019 -0.00053 0.00171 0.00118 2.08963 A47 2.20367 0.00019 0.00048 -0.00047 0.00001 2.20368 A48 2.11442 0.00020 0.00130 -0.00219 -0.00089 2.11354 A49 2.09306 0.00017 -0.00030 0.00108 0.00078 2.09384 A50 2.07570 -0.00037 -0.00100 0.00111 0.00011 2.07581 A51 2.10802 0.00026 0.00060 -0.00061 -0.00001 2.10801 A52 2.09992 -0.00029 -0.00156 0.00225 0.00070 2.10062 A53 2.07512 0.00002 0.00093 -0.00160 -0.00067 2.07445 A54 2.08920 0.00028 0.00141 -0.00215 -0.00074 2.08846 A55 2.09782 0.00018 0.00177 -0.00274 -0.00098 2.09685 A56 2.09612 -0.00045 -0.00318 0.00490 0.00172 2.09784 A57 2.09316 0.00013 0.00084 -0.00124 -0.00040 2.09275 A58 2.09377 0.00054 0.00215 -0.00316 -0.00102 2.09275 A59 2.09625 -0.00067 -0.00298 0.00440 0.00142 2.09767 A60 2.08810 0.00048 0.00233 -0.00349 -0.00116 2.08693 A61 2.09606 -0.00048 -0.00308 0.00472 0.00164 2.09770 A62 2.09902 -0.00000 0.00076 -0.00123 -0.00047 2.09854 A63 2.10906 0.00003 -0.00036 0.00076 0.00040 2.10946 A64 2.08422 -0.00024 -0.00208 0.00342 0.00134 2.08556 A65 2.08986 0.00021 0.00245 -0.00420 -0.00175 2.08811 A66 2.10217 -0.00124 -0.00154 0.00061 -0.00091 2.10125 A67 2.14023 0.00111 0.00065 0.00053 0.00120 2.14143 A68 2.04078 0.00013 0.00081 -0.00111 -0.00029 2.04049 A69 2.09530 0.00007 0.00028 -0.00059 -0.00031 2.09499 A70 2.08758 -0.00008 -0.00162 0.00292 0.00130 2.08889 A71 2.10031 0.00001 0.00133 -0.00233 -0.00101 2.09930 A72 2.06920 0.00005 0.00175 -0.00330 -0.00155 2.06766 A73 2.07678 -0.00009 -0.00031 0.00047 0.00016 2.07694 A74 2.13720 0.00004 -0.00144 0.00283 0.00139 2.13859 A75 2.06188 -0.00000 0.00117 -0.00230 -0.00112 2.06075 A76 2.10216 -0.00007 -0.00251 0.00469 0.00218 2.10434 A77 2.11915 0.00007 0.00134 -0.00239 -0.00106 2.11809 A78 2.08252 0.00012 -0.00020 0.00065 0.00045 2.08296 A79 2.11860 0.00003 0.00142 -0.00262 -0.00120 2.11740 A80 2.08206 -0.00015 -0.00121 0.00197 0.00076 2.08282 A81 2.08203 0.00075 0.00123 -0.00117 0.00006 2.08209 A82 2.05248 -0.00039 -0.00062 0.00066 0.00004 2.05252 A83 2.14868 -0.00036 -0.00061 0.00051 -0.00011 2.14857 A84 3.13300 0.00077 0.00635 0.00260 0.00895 3.14195 A85 3.14673 -0.00032 -0.00405 0.00325 -0.00080 3.14594 D1 0.00585 -0.00017 -0.00496 0.00818 0.00323 0.00908 D2 3.11948 -0.00032 0.00201 -0.01299 -0.01102 3.10847 D3 0.00280 0.00015 0.00348 -0.00480 -0.00132 0.00148 D4 -3.11459 0.00008 0.00393 -0.00647 -0.00254 -3.11713 D5 1.28046 -0.00011 -0.04132 0.06651 0.02519 1.30565 D6 -0.82212 -0.00069 -0.04222 0.06503 0.02282 -0.79930 D7 -2.92164 -0.00092 -0.04198 0.06527 0.02330 -2.89834 D8 0.00153 0.00008 0.00147 -0.00196 -0.00048 0.00104 D9 3.10719 0.00011 -0.00087 0.00435 0.00348 3.11067 D10 -0.00274 -0.00007 -0.00126 0.00120 -0.00005 -0.00279 D11 -3.12879 -0.00010 -0.00596 0.01033 0.00437 -3.12441 D12 -3.10440 -0.00011 0.00158 -0.00621 -0.00463 -3.10903 D13 0.05273 -0.00014 -0.00311 0.00291 -0.00020 0.05253 D14 -1.57063 -0.00011 -0.01192 0.02375 0.01182 -1.55880 D15 2.56362 0.00008 -0.01012 0.02077 0.01065 2.57427 D16 0.52611 0.00005 -0.01231 0.02469 0.01238 0.53849 D17 1.52708 -0.00004 -0.01493 0.03176 0.01683 1.54391 D18 -0.62186 0.00016 -0.01313 0.02879 0.01566 -0.60620 D19 -2.65937 0.00012 -0.01532 0.03271 0.01739 -2.64198 D20 0.00013 -0.00006 -0.00127 0.00216 0.00089 0.00102 D21 3.13259 0.00002 -0.00002 0.00041 0.00039 3.13299 D22 -0.00170 0.00003 0.00055 -0.00147 -0.00092 -0.00262 D23 -3.13399 -0.00006 -0.00073 0.00032 -0.00041 -3.13440 D24 0.00260 0.00002 0.00044 0.00011 0.00054 0.00314 D25 3.12792 0.00007 0.00536 -0.00943 -0.00407 3.12386 D26 -0.01284 0.00015 0.00498 -0.00919 -0.00421 -0.01705 D27 -3.12605 0.00023 -0.00206 0.01216 0.01007 -3.11598 D28 0.01526 -0.00004 -0.00224 0.00543 0.00319 0.01845 D29 -3.13926 -0.00007 -0.00378 0.00695 0.00317 -3.13609 D30 0.93567 0.00029 -0.01805 0.02497 0.00692 0.94259 D31 3.05035 -0.00032 -0.02016 0.03021 0.01005 3.06040 D32 -1.11893 0.00022 -0.01794 0.02711 0.00916 -1.10976 D33 3.06707 0.00019 -0.01613 0.02069 0.00456 3.07163 D34 -1.10143 -0.00041 -0.01824 0.02593 0.00769 -1.09374 D35 1.01247 0.00012 -0.01602 0.02283 0.00680 1.01927 D36 -1.12978 0.00022 -0.01594 0.02121 0.00527 -1.12451 D37 0.98490 -0.00038 -0.01805 0.02645 0.00840 0.99330 D38 3.09880 0.00015 -0.01583 0.02335 0.00751 3.10632 D39 -1.02681 -0.00053 -0.01237 -0.07049 -0.08286 -1.10967 D40 1.10857 -0.00134 -0.01778 -0.06416 -0.08194 1.02663 D41 -3.11392 -0.00064 -0.01580 -0.06289 -0.07868 3.09058 D42 -3.13633 -0.00043 -0.01377 -0.06827 -0.08204 3.06481 D43 -1.00095 -0.00125 -0.01919 -0.06194 -0.08113 -1.08208 D44 1.05974 -0.00055 -0.01720 -0.06067 -0.07787 0.98187 D45 1.03982 -0.00021 -0.01414 -0.06818 -0.08231 0.95751 D46 -3.10798 -0.00103 -0.01955 -0.06184 -0.08139 3.09381 D47 -1.04729 -0.00033 -0.01756 -0.06057 -0.07813 -1.12542 D48 -0.03652 0.00032 0.01496 0.00869 0.02364 -0.01288 D49 3.11005 0.00069 0.02322 0.00133 0.02456 3.13461 D50 2.04604 0.00001 0.01656 0.00300 0.01956 2.06559 D51 -1.09058 0.00038 0.02483 -0.00435 0.02047 -1.07010 D52 -2.13570 0.00093 0.01856 0.00239 0.02095 -2.11475 D53 1.01087 0.00130 0.02683 -0.00497 0.02187 1.03273 D54 1.01354 -0.00041 -0.00840 0.01708 0.00868 1.02223 D55 3.10838 -0.00034 -0.00745 0.01585 0.00840 3.11679 D56 -1.08684 -0.00030 -0.00471 0.01101 0.00630 -1.08054 D57 -1.13118 0.00047 -0.00122 0.00525 0.00402 -1.12715 D58 0.96366 0.00054 -0.00028 0.00402 0.00374 0.96740 D59 3.05162 0.00058 0.00246 -0.00082 0.00164 3.05326 D60 3.09144 -0.00017 -0.00558 0.01082 0.00524 3.09668 D61 -1.09691 -0.00010 -0.00463 0.00959 0.00496 -1.09195 D62 0.99105 -0.00006 -0.00190 0.00475 0.00285 0.99391 D63 2.38741 -0.00005 -0.01141 0.01070 -0.00070 2.38671 D64 -0.78508 -0.00016 -0.00371 -0.01263 -0.01633 -0.80141 D65 -1.74130 -0.00025 -0.01714 0.01907 0.00193 -1.73938 D66 1.36939 -0.00036 -0.00944 -0.00426 -0.01371 1.35569 D67 0.32780 -0.00025 -0.01278 0.01076 -0.00202 0.32578 D68 -2.84469 -0.00036 -0.00508 -0.01257 -0.01766 -2.86234 D69 -0.01057 -0.00010 -0.00152 0.00081 -0.00071 -0.01128 D70 -3.13823 -0.00007 0.00014 -0.00084 -0.00070 -3.13893 D71 3.10428 -0.00002 -0.00195 0.00255 0.00060 3.10487 D72 -0.02338 0.00001 -0.00029 0.00089 0.00060 -0.02278 D73 2.85799 0.00005 -0.00015 0.00165 0.00150 2.85949 D74 -0.28406 0.00003 -0.00139 0.00353 0.00214 -0.28192 D75 -0.29825 0.00001 -0.00189 0.00336 0.00147 -0.29677 D76 2.84290 -0.00000 -0.00314 0.00524 0.00211 2.84501 D77 3.13088 -0.00001 -0.00247 0.00444 0.00197 3.13284 D78 -0.02824 -0.00004 -0.00449 0.00754 0.00305 -0.02519 D79 -0.01027 0.00000 -0.00124 0.00258 0.00134 -0.00893 D80 3.11380 -0.00003 -0.00326 0.00568 0.00242 3.11622 D81 -3.13431 0.00002 0.00259 -0.00447 -0.00188 -3.13619 D82 -0.00248 0.00005 0.00390 -0.00665 -0.00275 -0.00523 D83 0.00684 0.00001 0.00138 -0.00263 -0.00125 0.00559 D84 3.13867 0.00003 0.00269 -0.00481 -0.00212 3.13655 D85 0.00693 -0.00002 -0.00015 -0.00009 -0.00024 0.00669 D86 3.13915 -0.00002 -0.00056 0.00056 0.00000 3.13915 D87 -3.11739 0.00002 0.00187 -0.00318 -0.00132 -3.11871 D88 0.01483 0.00001 0.00146 -0.00254 -0.00107 0.01375 D89 3.13817 0.00002 0.00162 -0.00292 -0.00130 3.13686 D90 -0.00005 0.00002 0.00144 -0.00241 -0.00097 -0.00102 D91 0.00594 0.00002 0.00199 -0.00352 -0.00153 0.00441 D92 -3.13228 0.00002 0.00182 -0.00301 -0.00119 -3.13348 D93 -3.14154 -0.00001 -0.00148 0.00287 0.00139 -3.14016 D94 0.00473 -0.00003 -0.00237 0.00410 0.00173 0.00646 D95 -0.00332 -0.00001 -0.00131 0.00236 0.00105 -0.00227 D96 -3.14024 -0.00003 -0.00220 0.00359 0.00139 -3.13885 D97 -0.00014 -0.00000 -0.00011 0.00018 0.00007 -0.00007 D98 -3.13194 -0.00002 -0.00141 0.00233 0.00092 -3.13101 D99 3.13677 0.00002 0.00078 -0.00104 -0.00027 3.13651 D100 0.00497 -0.00000 -0.00052 0.00111 0.00058 0.00556 D101 -3.13095 0.00008 0.00314 -0.00323 -0.00009 -3.13104 D102 0.01177 0.00017 0.00044 0.00298 0.00341 0.01518 D103 0.00594 -0.00027 -0.00467 0.00372 -0.00095 0.00499 D104 -3.13453 -0.00018 -0.00737 0.00993 0.00256 -3.13197 D105 -0.01297 0.00043 0.00025 0.00426 0.00452 -0.00845 D106 3.13130 -0.00012 -0.00402 0.00442 0.00041 3.13171 D107 3.13344 0.00079 0.00827 -0.00286 0.00541 3.13884 D108 -0.00548 0.00024 0.00399 -0.00269 0.00130 -0.00418 D109 3.13851 0.00012 0.00237 -0.00228 0.00008 3.13859 D110 -0.00256 0.00010 0.00229 -0.00251 -0.00021 -0.00277 D111 -0.00423 0.00004 0.00509 -0.00854 -0.00344 -0.00767 D112 3.13790 0.00002 0.00502 -0.00876 -0.00374 3.13416 D113 3.14044 0.00009 0.00101 -0.00023 0.00078 3.14122 D114 0.00167 -0.00007 -0.00149 0.00165 0.00016 0.00183 D115 -0.00168 0.00011 0.00108 -0.00001 0.00107 -0.00061 D116 -3.14046 -0.00005 -0.00141 0.00187 0.00045 -3.14001 D117 0.00226 -0.00014 -0.00184 0.00111 -0.00073 0.00152 D118 -3.13711 -0.00026 -0.00268 0.00072 -0.00195 -3.13906 D119 3.14100 0.00002 0.00068 -0.00077 -0.00010 3.14090 D120 0.00164 -0.00009 -0.00015 -0.00116 -0.00132 0.00032 D121 -3.13757 -0.00058 -0.00494 0.00044 -0.00450 3.14112 D122 0.00139 -0.00004 -0.00073 0.00028 -0.00046 0.00094 D123 0.00184 -0.00046 -0.00413 0.00082 -0.00331 -0.00146 D124 3.14080 0.00008 0.00008 0.00066 0.00074 3.14154 Item Value Threshold Converged? Maximum Force 0.002350 0.000002 NO RMS Force 0.000519 0.000001 NO Maximum Displacement 0.420212 0.000006 NO RMS Displacement 0.109592 0.000004 NO Predicted change in Energy=-2.862425D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.968263 7.963990 6.726129 2 9 0 -1.990926 10.794152 2.751711 3 9 0 2.440045 9.285334 0.013224 4 8 0 1.082593 8.473598 4.542314 5 7 0 1.098512 11.282517 5.063958 6 7 0 2.116920 11.042230 5.918771 7 7 0 2.663442 12.705978 4.487652 8 7 0 -0.488717 7.385312 6.511437 9 7 0 3.772682 4.136245 11.944522 10 6 0 3.028515 11.918142 5.532611 11 6 0 1.440761 12.271192 4.220600 12 6 0 -0.119543 10.498602 5.111900 13 6 0 -0.055047 9.232187 4.211830 14 6 0 -1.358473 8.385334 4.414166 15 6 0 -1.399585 7.177110 3.469134 16 6 0 -1.475715 7.914109 5.839605 17 6 0 -2.185225 7.242579 8.068863 18 6 0 -0.864026 7.008222 7.784166 19 6 0 2.986088 4.627201 11.241155 20 6 0 0.124641 6.399975 8.685281 21 6 0 -0.110347 6.312771 10.066993 22 6 0 0.821673 5.728790 10.909083 23 6 0 2.019118 5.225035 10.377114 24 6 0 2.270405 5.311282 8.999769 25 6 0 1.327776 5.894472 8.167671 26 6 0 0.085360 9.645282 2.750827 27 6 0 1.212237 9.270889 2.015927 28 6 0 1.338133 9.661163 0.691611 29 6 0 0.376243 10.420521 0.043493 30 6 0 -0.753893 10.797518 0.762021 31 6 0 -0.878170 10.407689 2.086337 32 1 0 3.986905 11.995434 6.029301 33 1 0 0.776148 12.646969 3.455723 34 1 0 0.872681 8.033950 5.392388 35 1 0 -2.214023 9.029302 4.196836 36 1 0 -2.736793 7.015305 8.970113 37 1 0 -1.021507 6.717011 10.494665 38 1 0 0.630527 5.668974 11.974947 39 1 0 3.194583 4.919729 8.588323 40 1 0 1.516511 5.952825 7.101713 41 1 0 1.983121 8.671771 2.484237 42 1 0 0.506667 10.706880 -0.994105 43 1 0 -1.539902 11.389445 0.306478 44 1 0 -0.955667 11.136068 4.823590 45 1 0 -0.255927 10.200135 6.151631 46 1 0 -0.530136 6.535446 3.630780 47 1 0 -2.303906 6.590326 3.647074 48 1 0 -1.405855 7.504020 2.426387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.976043 0.000000 3 F 8.721172 5.423039 0.000000 4 O 4.630139 4.247087 4.797317 0.000000 5 N 5.505823 3.889680 5.594495 2.856990 0.000000 6 N 5.998872 5.192900 6.169813 3.092303 1.351147 7 N 7.695019 5.322754 5.636597 4.518308 2.192573 8 N 2.555212 5.292671 7.376619 2.744235 4.450022 9 N 9.344709 12.730069 13.063112 8.991211 10.274363 10 C 7.281563 5.847354 6.143421 4.078258 2.085322 11 C 6.653507 4.014444 5.255087 3.827990 1.343826 12 C 4.140675 3.026536 5.832668 2.422850 1.449303 13 C 4.051771 2.884321 4.884323 1.406735 2.502134 14 C 2.848531 2.994354 5.882774 2.446020 3.853916 15 C 3.699723 3.734618 5.579488 2.998967 5.063429 16 C 1.736696 4.253843 7.152633 2.922488 4.309808 17 C 1.713626 6.397150 9.511009 4.962922 6.011113 18 C 2.541800 6.397560 8.745837 4.055399 5.433294 19 C 8.183759 11.613467 12.168106 7.955660 9.274369 20 C 3.981266 7.680603 9.428201 4.730936 6.156429 21 C 4.696336 8.782522 10.789759 6.050980 7.154723 22 C 6.070983 10.005564 11.575313 6.938140 8.067590 23 C 6.760587 10.258766 11.138825 6.743525 8.109884 24 C 6.296820 9.341254 9.827506 5.592857 7.247040 25 C 4.981656 8.022048 8.901129 4.455919 6.222268 26 C 5.287191 2.372945 3.628853 2.361513 3.009583 27 C 6.431995 3.622424 2.349158 2.652378 3.653775 28 C 7.605317 4.075574 1.347467 4.037762 4.669435 29 C 7.866250 3.616287 2.355599 4.952659 5.144879 30 C 6.964402 2.342888 3.612290 4.802489 4.708852 31 C 5.645159 1.352886 4.070385 3.690139 3.679514 32 H 8.069229 6.922437 6.777213 4.800988 3.127771 33 H 6.829821 3.403713 5.091164 4.323380 2.133558 34 H 4.066523 4.774110 5.740906 0.979785 3.272927 35 H 2.846242 2.291911 6.263267 3.360929 4.098996 36 H 2.447252 7.314679 10.591437 6.026585 6.940944 37 H 4.421163 8.804328 11.333104 6.553115 7.404789 38 H 6.765240 10.872329 12.626767 7.957029 8.915864 39 H 7.121514 9.770588 9.651951 5.784520 7.569658 40 H 4.929407 7.393448 7.887028 3.618439 5.721257 41 H 6.558262 4.513213 2.586725 2.255194 3.775379 42 H 8.899472 4.502968 2.602586 5.997597 6.114063 43 H 7.415246 2.556748 4.511459 5.772517 5.441165 44 H 4.210970 2.341229 6.172172 3.364873 2.073373 45 H 3.561903 3.862970 6.766475 2.713387 2.046727 46 H 4.191228 4.587292 5.428680 2.681086 5.219307 47 H 3.436409 4.309499 6.555380 3.977002 5.966629 48 H 4.597878 3.357546 4.877231 3.407287 5.244586 6 7 8 9 10 6 N 0.000000 7 N 2.261602 0.000000 8 N 4.529199 6.507019 0.000000 9 N 9.313637 11.413835 7.631144 0.000000 10 C 1.321873 1.358640 5.820273 10.110603 0.000000 11 C 2.202572 1.324879 5.730850 11.457495 2.089733 12 C 2.438922 3.606550 3.433302 10.115024 3.478846 13 C 3.302627 4.419670 2.981142 10.020711 4.297345 14 C 4.626153 5.903318 2.480941 10.054340 5.742588 15 C 5.771107 6.936421 3.182552 10.384189 6.807598 16 C 4.764287 6.474751 1.305814 8.893139 6.034453 17 C 6.129330 8.135316 2.307398 7.756719 7.448258 18 C 5.351538 7.468230 1.379454 6.859728 6.657980 19 C 8.380681 10.534729 6.484726 1.163826 9.259973 20 C 5.759625 7.989447 2.464284 5.390299 6.987273 21 C 6.673548 8.927264 3.733026 4.831179 7.863413 22 C 7.403615 9.659608 4.878573 3.509528 8.490270 23 C 7.329812 9.542820 5.089154 2.591759 8.323808 24 C 6.508446 8.671517 4.255132 3.508435 7.499768 25 C 5.672716 7.856408 2.874954 4.830479 6.791219 26 C 4.014296 4.362445 4.424841 11.334454 4.643961 27 C 4.380445 4.473842 5.163163 11.467233 4.761710 28 C 5.462331 5.043537 6.510549 12.770267 5.602377 29 C 6.159170 5.495920 7.196871 13.880288 6.277566 30 C 5.907074 5.403769 6.690982 13.780810 6.190391 31 C 4.905177 4.857104 5.372890 12.575581 5.424063 32 H 2.101822 2.152465 6.443358 9.838830 1.082213 33 H 3.231016 2.151799 6.214684 12.388355 3.149256 34 H 3.297721 5.084606 1.877873 8.156750 4.444574 35 H 5.076811 6.114915 3.322162 10.945742 6.133017 36 H 7.006093 9.035416 3.351990 7.714230 8.312221 37 H 7.035343 9.248285 4.073892 5.634419 8.250844 38 H 8.231556 10.474337 5.835106 3.496186 9.290110 39 H 6.765566 8.816080 4.894819 3.494584 7.638242 40 H 5.259457 7.331701 2.534045 5.642966 6.350846 41 H 4.175285 4.555363 4.897275 10.642861 4.574315 42 H 7.105859 6.220750 8.267815 14.874412 7.101049 43 H 6.707514 6.073185 7.459195 14.706342 6.961496 44 H 3.263283 3.959220 4.139449 11.048188 4.121658 45 H 2.528587 4.191753 2.847258 9.303656 3.757965 46 H 5.705516 7.000616 3.003693 9.663783 6.727137 47 H 6.672613 7.923529 3.483029 10.573319 7.770173 48 H 6.093081 6.918697 4.188421 11.346984 6.985467 11 12 13 14 15 11 C 0.000000 12 C 2.524093 0.000000 13 C 3.387192 1.555022 0.000000 14 C 4.793023 2.547092 1.567488 0.000000 15 C 5.880641 3.920394 2.565681 1.534464 0.000000 16 C 5.487366 3.008049 2.530865 1.505881 2.483565 17 C 7.296839 4.859254 4.834552 3.917425 4.666800 18 C 6.760910 4.458476 4.285097 3.673938 4.351419 19 C 10.493180 9.038033 8.936767 8.922250 9.281189 20 C 7.492445 5.443107 5.297686 4.937986 5.489571 21 C 8.490526 6.486463 6.542857 6.148804 6.777975 22 C 9.376679 7.565997 7.608917 7.348075 7.898383 23 C 9.374726 7.752861 7.640036 7.546679 7.950994 24 C 8.483462 6.909100 6.611020 6.606535 6.894785 25 C 7.500313 5.712309 5.357351 5.244914 5.582105 26 C 3.300416 2.518890 1.524760 2.537483 2.968653 27 C 3.730231 3.586916 2.535645 3.625507 3.649291 28 C 4.390506 4.729173 3.810107 4.770412 4.623878 29 C 4.691098 5.093197 4.355822 5.123866 5.040664 30 C 4.353158 4.406041 3.852250 4.418405 4.566479 31 C 3.661306 3.120547 2.564577 3.120801 3.552554 32 H 3.135330 4.465988 5.222653 6.649402 7.667135 33 H 1.080720 2.856688 3.594902 4.861764 5.886709 34 H 4.432835 2.671646 1.920981 2.461389 3.097784 35 H 4.885475 2.717173 2.168539 1.092654 2.150226 36 H 8.224000 5.819721 5.894707 4.953120 5.663486 37 H 8.733590 6.639889 6.836240 6.314216 7.050725 38 H 10.216441 8.425516 8.569275 8.276481 8.873820 39 H 8.729084 7.361573 6.950617 7.082677 7.239353 40 H 6.944661 5.224951 4.644936 4.626612 4.816442 41 H 4.032982 3.829246 2.729977 3.869485 3.827105 42 H 5.523834 6.141565 5.439853 6.173954 6.001131 43 H 4.998218 5.089510 4.702162 5.092219 5.269331 44 H 2.719370 1.090224 2.193200 2.810056 4.207726 45 H 3.301047 1.090286 2.177178 2.743701 4.200288 46 H 6.093530 4.250754 2.799239 2.172998 1.092613 47 H 6.828155 4.710815 3.515074 2.168946 1.092600 48 H 5.835097 4.223045 2.828260 2.174908 1.092809 16 17 18 19 20 16 C 0.000000 17 C 2.433916 0.000000 18 C 2.230720 1.371694 0.000000 19 C 7.738746 6.606521 5.695911 0.000000 20 C 3.598835 2.534845 1.469502 4.226476 0.000000 21 C 4.722215 3.026910 2.502595 3.715874 1.404262 22 C 5.979399 4.404525 3.774073 2.451217 2.425209 23 C 6.327240 5.203365 4.267980 1.427937 2.798539 24 C 5.549303 4.944606 3.765893 2.450302 2.426614 25 C 4.166339 3.764084 2.488274 3.715142 1.403918 26 C 3.869686 6.261793 5.761070 10.280128 6.763971 27 C 4.866872 7.231515 6.534761 10.479275 7.342022 28 C 6.121420 8.525693 7.886186 11.804634 8.718180 29 C 6.580788 9.003721 8.549858 12.874839 9.534600 30 C 5.883615 8.250832 7.980063 12.722912 9.104298 31 C 4.545550 6.893252 6.634895 11.495965 7.785465 32 H 6.821540 8.052616 7.175191 9.080523 7.299347 33 H 5.757928 7.697936 7.295276 11.393571 8.172984 34 H 2.393601 4.140118 3.128717 7.090875 3.751344 35 H 2.118359 4.264481 4.333151 9.800106 5.703407 36 H 3.492598 1.080801 2.216704 6.603941 2.940674 37 H 4.827933 2.741346 2.730643 4.580979 2.165188 38 H 6.864350 5.065786 4.646495 2.678136 3.407666 39 H 6.191401 5.882840 4.634736 2.677043 3.409556 40 H 3.793807 4.037536 2.691944 4.588237 2.155211 41 H 4.878124 7.113771 6.242026 9.697839 6.860608 42 H 7.643886 10.069014 9.623768 13.885661 10.601220 43 H 6.534338 8.824260 8.692971 13.630102 9.892919 44 H 3.418150 5.215636 5.080602 9.954291 6.205666 45 H 2.609819 4.018097 3.636380 8.214104 4.583167 46 H 2.770152 4.789148 4.193520 8.597850 5.098535 47 H 2.691746 4.471212 4.400389 9.460865 5.596213 48 H 3.438476 5.702044 5.407883 10.259892 6.537208 21 22 23 24 25 21 C 0.000000 22 C 1.385212 0.000000 23 C 2.411217 1.403793 0.000000 24 C 2.794625 2.432820 1.402734 0.000000 25 C 2.418801 2.792657 2.409925 1.386019 0.000000 26 C 8.041779 9.079549 9.024315 7.912475 6.704802 27 C 8.678672 9.580564 9.323595 8.097669 7.018367 28 C 10.060199 10.960247 10.674827 9.424229 8.371352 29 C 10.843474 11.843639 11.682287 10.483657 9.348411 30 C 10.349376 11.451518 11.453914 10.349186 9.122326 31 C 9.002709 10.130272 10.197606 9.147810 7.887835 32 H 8.085981 8.549958 8.283354 7.513184 6.990374 33 H 9.198740 10.169358 10.224271 9.315662 8.252451 34 H 5.077473 5.979155 5.835393 4.730725 3.533649 35 H 6.801745 8.072366 8.401652 7.549963 6.175680 36 H 2.931709 4.251753 5.272893 5.289291 4.291957 37 H 1.084677 2.132049 3.388983 3.879107 3.407433 38 H 2.145614 1.084519 2.162946 3.415966 3.877158 39 H 3.879381 3.416315 2.162107 1.084762 2.147567 40 H 3.401340 3.876733 3.392719 2.140689 1.084109 41 H 8.212531 8.999340 8.612711 7.336728 6.359582 42 H 11.917918 12.906063 12.713880 11.493509 10.381311 43 H 11.094318 12.248889 12.332245 11.271017 10.010827 44 H 7.174401 8.332515 8.638939 7.859780 6.623542 45 H 5.519315 6.617212 6.912463 6.196380 5.011113 46 H 6.453730 7.446594 7.329999 6.177997 4.944295 47 H 6.789999 7.952877 8.114554 7.156229 5.840301 48 H 7.840681 8.948154 8.951998 7.844256 6.559400 26 27 28 29 30 26 C 0.000000 27 C 1.396459 0.000000 28 C 2.410407 1.386354 0.000000 29 C 2.831124 2.431263 1.386331 0.000000 30 C 2.446904 2.787210 2.381771 1.391264 0.000000 31 C 1.396854 2.380561 2.722969 2.397275 1.386082 32 H 5.611921 5.588300 6.399668 7.165691 7.187100 33 H 3.159776 3.696093 4.107454 4.093935 3.607980 34 H 3.192821 3.611897 4.996175 5.878167 5.632348 35 H 2.785236 4.068658 5.030274 5.088735 4.129954 36 H 7.318528 8.309223 9.598915 10.048434 9.252556 37 H 8.352662 9.132409 10.504085 11.175719 10.556823 38 H 10.059454 10.606330 11.989660 12.845289 12.407589 39 H 8.128621 8.127648 9.396044 10.545893 10.554139 40 H 5.883251 6.080077 7.407631 8.430835 8.295629 41 H 2.149486 1.082829 2.146722 3.405498 3.869893 42 H 3.915227 3.408840 2.150929 1.084260 2.163609 43 H 3.414443 3.871016 3.379108 2.163235 1.084300 44 H 2.757268 4.007702 4.950769 5.013514 4.080646 45 H 3.462631 4.485872 5.713435 6.144718 5.445432 46 H 3.290021 3.623018 4.679663 5.365069 5.142480 47 H 3.980529 4.712676 5.606179 5.902490 5.331653 48 H 2.629447 3.185076 3.897715 4.166538 3.747305 31 32 33 34 35 31 C 0.000000 32 H 6.460406 0.000000 33 H 3.102637 4.166145 0.000000 34 H 4.430585 5.079115 5.003992 0.000000 35 H 2.852834 7.113886 4.751619 3.456560 0.000000 36 H 7.896146 8.868944 8.629304 5.183247 5.207076 37 H 9.183770 8.537295 9.377775 5.599599 6.814062 38 H 11.068703 9.308064 11.013210 6.998702 8.937689 39 H 9.432965 7.565842 9.586586 5.030269 8.088681 40 H 7.122802 6.615590 7.658521 2.769006 5.640914 41 H 3.370270 5.256364 4.266470 3.177614 4.547179 42 H 3.390636 7.943592 4.861844 6.932950 6.096088 43 H 2.137670 7.978942 4.106482 6.553349 4.599957 44 H 2.833566 5.159580 2.674522 3.645480 2.532734 45 H 4.117874 4.608653 3.784190 2.557843 3.004366 46 H 4.183384 7.481178 6.252018 2.704934 3.061897 47 H 4.363586 8.629281 6.797519 3.901393 2.501783 48 H 2.970755 7.888958 5.680721 3.777527 2.472673 36 37 38 39 40 36 H 0.000000 37 H 2.314184 0.000000 38 H 4.709616 2.453331 0.000000 39 H 6.302255 4.963847 4.313348 0.000000 40 H 4.765541 4.305536 4.961245 2.468445 0.000000 41 H 8.190729 8.775866 10.045888 7.266726 5.378798 42 H 11.110058 12.257496 13.913739 11.512555 9.442620 43 H 9.778764 11.220496 13.175269 11.526557 9.223541 44 H 6.111198 7.189818 9.140406 8.369029 6.177986 45 H 4.923583 5.619627 7.431569 6.762113 4.699344 46 H 5.797247 6.883845 8.468945 6.407909 4.071312 47 H 5.357494 6.967790 8.877683 7.578932 5.190041 48 H 6.695565 8.115678 9.934246 8.112462 5.727574 41 42 43 44 45 41 H 0.000000 42 H 4.291905 0.000000 43 H 4.953794 2.519098 0.000000 44 H 4.492417 6.014000 4.561780 0.000000 45 H 4.560593 7.204157 6.101547 1.768983 0.000000 46 H 3.492120 6.313904 5.969248 4.771750 4.456436 47 H 4.905426 6.810718 5.897018 4.885254 4.847447 48 H 3.584989 5.061207 4.428150 4.375046 4.740129 46 47 48 46 H 0.000000 47 H 1.774694 0.000000 48 H 1.776396 1.769579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2271615 0.0718987 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 3115.6665028076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-26818.chk" B after Tr= -0.033435 -0.002927 0.000554 Rot= 0.999999 -0.000163 -0.000511 0.000958 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 3306 3040. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3170 1528. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20954695 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 -0.000507525 0.000959929 -0.000249570 2 9 -0.000836862 0.000546549 0.000648482 3 9 -0.001701785 0.000562969 0.000807107 4 8 -0.002745471 0.000550482 0.000350341 5 7 -0.000669937 -0.001729634 0.001395279 6 7 -0.000256520 -0.000846308 0.000342512 7 7 -0.001608235 -0.000579504 -0.000500351 8 7 -0.000535452 0.001012371 0.000733630 9 7 -0.000859908 0.000716003 -0.000800330 10 6 -0.001448628 0.000318761 -0.000847592 11 6 0.002448538 0.001881005 0.000335253 12 6 0.001752162 -0.000009322 -0.000386588 13 6 0.001121810 -0.000255291 0.000358054 14 6 0.000803880 0.000011843 0.000283513 15 6 -0.000165412 -0.000360360 0.000295389 16 6 0.000559365 -0.000744939 -0.000695752 17 6 -0.000032924 -0.000248492 -0.000060012 18 6 0.000473510 -0.000024991 -0.000276573 19 6 0.001349040 -0.001264897 0.001400437 20 6 0.000485696 -0.000056928 0.000151445 21 6 0.000614800 -0.000384980 -0.000937372 22 6 0.000360238 0.000014505 -0.001223227 23 6 0.000065350 0.000147959 0.000058896 24 6 -0.001251967 0.000424804 0.000800565 25 6 -0.000753222 0.000211247 0.000242388 26 6 0.000078478 -0.000095710 -0.000802007 27 6 -0.000235287 0.000003490 0.000324440 28 6 0.001722611 -0.000434660 -0.001060773 29 6 0.000035727 -0.000107831 -0.000011579 30 6 0.000101213 -0.000115683 0.000222351 31 6 0.000847472 0.000068397 -0.000429428 32 1 -0.000193851 -0.000026173 -0.000138406 33 1 0.000167655 0.000042680 -0.000413061 34 1 0.001357596 -0.000593480 -0.000838139 35 1 -0.000273338 0.000440371 -0.000160781 36 1 0.000159644 -0.000089758 -0.000109343 37 1 -0.000189222 0.000253963 -0.000132606 38 1 0.000430895 -0.000179942 0.000090020 39 1 0.000072411 -0.000021747 0.000378113 40 1 -0.000309316 0.000319644 -0.000145992 41 1 -0.000042583 0.000236516 0.000217874 42 1 0.000210296 -0.000096014 0.000101760 43 1 -0.000171278 0.000022572 0.000133070 44 1 -0.000449792 0.000300156 -0.000623173 45 1 -0.000056753 -0.000399056 0.000851715 46 1 0.000155421 0.000213787 0.000016988 47 1 -0.000149761 -0.000379777 0.000070590 48 1 0.000071219 -0.000214521 0.000232444 ------------------------------------------------------------------- Cartesian Forces: Max 0.002745471 RMS 0.000706195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002744132 RMS 0.000514019 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= -2.22D-05 DEPred=-2.86D-04 R= 7.75D-02 Trust test= 7.75D-02 RLast= 2.59D-01 DXMaxT set to 1.26D-01 ITU= -1 -1 1 0 Eigenvalues --- 0.00240 0.00312 0.00444 0.00601 0.00801 Eigenvalues --- 0.01074 0.01168 0.01266 0.01484 0.01565 Eigenvalues --- 0.01693 0.01704 0.01752 0.01792 0.01853 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 --- 0.02490 0.02523 0.02547 0.04179 0.04491 Eigenvalues --- 0.04900 0.05368 0.05456 0.05544 0.05634 Eigenvalues --- 0.05902 0.06615 0.07246 0.09600 0.12590 Eigenvalues --- 0.15469 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16054 0.16399 0.16493 Eigenvalues --- 0.17645 0.18744 0.20236 0.21896 0.22076 Eigenvalues --- 0.22295 0.22697 0.23221 0.23519 0.23696 Eigenvalues --- 0.23728 0.24306 0.24616 0.24936 0.24990 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25169 Eigenvalues --- 0.26077 0.27236 0.27983 0.29026 0.29148 Eigenvalues --- 0.30282 0.31039 0.33343 0.34192 0.34422 Eigenvalues --- 0.34487 0.34567 0.34654 0.34671 0.35285 Eigenvalues --- 0.35386 0.35415 0.35437 0.35453 0.35497 Eigenvalues --- 0.35507 0.35676 0.35809 0.35868 0.35957 Eigenvalues --- 0.36073 0.39213 0.41111 0.41622 0.42364 Eigenvalues --- 0.42845 0.42950 0.44367 0.45370 0.46224 Eigenvalues --- 0.46624 0.46674 0.46872 0.46887 0.47495 Eigenvalues --- 0.47735 0.48022 0.48265 0.49219 0.51784 Eigenvalues --- 0.52006 0.53641 0.54168 0.56373 0.59409 Eigenvalues --- 0.62785 0.63862 1.26304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.46394842D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31447 0.23277 0.17371 0.27904 Iteration 1 RMS(Cart)= 0.06416669 RMS(Int)= 0.00034559 Iteration 2 RMS(Cart)= 0.00112545 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28188 0.00014 0.00408 0.00000 0.00408 3.28595 R2 3.23828 0.00047 0.00191 0.00000 0.00191 3.24020 R3 2.55658 0.00116 0.00311 0.00000 0.00311 2.55969 R4 2.54634 -0.00195 -0.00616 0.00000 -0.00616 2.54018 R5 2.65834 -0.00121 -0.00588 0.00000 -0.00588 2.65247 R6 1.85153 -0.00075 -0.00515 0.00000 -0.00515 1.84638 R7 2.55330 -0.00098 -0.00048 0.00000 -0.00048 2.55282 R8 2.53946 0.00148 0.00390 0.00000 0.00390 2.54337 R9 2.73879 -0.00183 -0.00600 0.00000 -0.00600 2.73278 R10 2.49798 -0.00009 -0.00047 0.00000 -0.00047 2.49751 R11 2.56746 -0.00036 -0.00055 0.00000 -0.00055 2.56691 R12 2.50366 -0.00262 -0.00491 0.00000 -0.00491 2.49875 R13 2.46763 -0.00070 -0.00234 0.00000 -0.00234 2.46529 R14 2.60679 -0.00083 -0.00105 0.00000 -0.00105 2.60574 R15 2.19931 -0.00137 -0.00105 0.00000 -0.00105 2.19826 R16 2.04509 -0.00024 -0.00046 0.00000 -0.00046 2.04463 R17 2.04226 0.00020 0.00052 0.00000 0.00052 2.04278 R18 2.93856 -0.00083 -0.00030 0.00000 -0.00030 2.93826 R19 2.06022 0.00069 0.00133 0.00000 0.00133 2.06155 R20 2.06034 0.00093 0.00135 0.00000 0.00135 2.06170 R21 2.96212 -0.00089 -0.00128 0.00000 -0.00128 2.96084 R22 2.88138 0.00002 0.00068 0.00000 0.00068 2.88206 R23 2.89972 0.00021 -0.00025 0.00000 -0.00025 2.89946 R24 2.84570 -0.00107 -0.00202 0.00000 -0.00202 2.84368 R25 2.06482 0.00051 0.00123 0.00000 0.00123 2.06605 R26 2.06474 0.00000 -0.00037 0.00000 -0.00037 2.06437 R27 2.06472 0.00034 0.00051 0.00000 0.00051 2.06522 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 2.04242 -0.00015 -0.00030 0.00000 -0.00030 2.04212 R31 2.77696 -0.00014 -0.00004 0.00000 -0.00004 2.77692 R32 2.69841 0.00092 0.00161 0.00000 0.00161 2.70002 R33 2.65367 -0.00102 -0.00161 0.00000 -0.00161 2.65206 R34 2.65302 -0.00135 -0.00175 0.00000 -0.00175 2.65127 R35 2.61767 0.00023 -0.00022 0.00000 -0.00022 2.61745 R36 2.04974 0.00020 0.00067 0.00000 0.00067 2.05042 R37 2.65278 -0.00102 -0.00116 0.00000 -0.00116 2.65162 R38 2.04944 0.00002 0.00030 0.00000 0.00030 2.04975 R39 2.65078 -0.00076 -0.00122 0.00000 -0.00122 2.64956 R40 2.61920 0.00037 -0.00006 0.00000 -0.00006 2.61914 R41 2.04990 -0.00007 0.00017 0.00000 0.00017 2.05008 R42 2.04867 0.00011 0.00014 0.00000 0.00014 2.04881 R43 2.63893 -0.00049 -0.00054 0.00000 -0.00055 2.63838 R44 2.63967 -0.00010 -0.00043 0.00000 -0.00043 2.63924 R45 2.61983 0.00008 0.00075 0.00000 0.00075 2.62058 R46 2.04625 -0.00007 -0.00010 0.00000 -0.00010 2.04615 R47 2.61979 -0.00017 0.00059 0.00000 0.00059 2.62037 R48 2.62911 0.00024 -0.00016 0.00000 -0.00016 2.62895 R49 2.04896 -0.00010 -0.00003 0.00000 -0.00003 2.04893 R50 2.61932 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0.00217 0.00000 0.00217 2.09902 A56 2.09784 -0.00071 -0.00389 0.00000 -0.00389 2.09395 A57 2.09275 0.00037 0.00102 0.00000 0.00102 2.09378 A58 2.09275 0.00063 0.00251 0.00000 0.00251 2.09526 A59 2.09767 -0.00100 -0.00353 0.00000 -0.00353 2.09414 A60 2.08693 0.00070 0.00278 0.00000 0.00278 2.08972 A61 2.09770 -0.00074 -0.00375 0.00000 -0.00375 2.09395 A62 2.09854 0.00003 0.00097 0.00000 0.00097 2.09951 A63 2.10946 -0.00007 -0.00056 0.00000 -0.00056 2.10891 A64 2.08556 -0.00041 -0.00266 0.00000 -0.00266 2.08290 A65 2.08811 0.00048 0.00323 0.00000 0.00323 2.09134 A66 2.10125 -0.00020 -0.00075 0.00000 -0.00074 2.10051 A67 2.14143 -0.00017 -0.00027 0.00000 -0.00026 2.14117 A68 2.04049 0.00037 0.00096 0.00000 0.00096 2.04145 A69 2.09499 -0.00007 0.00040 0.00000 0.00040 2.09539 A70 2.08889 -0.00017 -0.00225 0.00000 -0.00224 2.08664 A71 2.09930 0.00025 0.00184 0.00000 0.00185 2.10115 A72 2.06766 0.00031 0.00251 0.00000 0.00251 2.07017 A73 2.07694 -0.00017 -0.00037 0.00000 -0.00037 2.07656 A74 2.13859 -0.00014 -0.00214 0.00000 -0.00214 2.13645 A75 2.06075 0.00009 0.00175 0.00000 0.00175 2.06250 A76 2.10434 -0.00028 -0.00358 0.00000 -0.00358 2.10076 A77 2.11809 0.00019 0.00183 0.00000 0.00183 2.11992 A78 2.08296 -0.00001 -0.00048 0.00000 -0.00048 2.08248 A79 2.11740 0.00021 0.00201 0.00000 0.00201 2.11942 A80 2.08282 -0.00020 -0.00154 0.00000 -0.00154 2.08129 A81 2.08209 0.00011 0.00099 0.00000 0.00099 2.08308 A82 2.05252 0.00011 -0.00050 0.00000 -0.00050 2.05202 A83 2.14857 -0.00022 -0.00049 0.00000 -0.00049 2.14808 A84 3.14195 -0.00002 -0.00197 0.00000 -0.00197 3.13997 A85 3.14594 -0.00028 -0.00181 0.00000 -0.00181 3.14412 D1 0.00908 -0.00040 -0.00561 0.00000 -0.00561 0.00346 D2 3.10847 0.00007 0.00837 0.00000 0.00837 3.11684 D3 0.00148 0.00032 0.00330 0.00000 0.00330 0.00479 D4 -3.11713 0.00017 0.00481 0.00000 0.00480 -3.11233 D5 1.30565 -0.00020 -0.05141 0.00000 -0.05141 1.25424 D6 -0.79930 0.00089 -0.05136 0.00000 -0.05137 -0.85067 D7 -2.89834 -0.00004 -0.05087 0.00000 -0.05087 -2.94921 D8 0.00104 0.00006 0.00145 0.00000 0.00146 0.00250 D9 3.11067 0.00010 -0.00299 0.00000 -0.00300 3.10767 D10 -0.00279 -0.00001 -0.00108 0.00000 -0.00108 -0.00388 D11 -3.12441 -0.00018 -0.00781 0.00000 -0.00781 -3.13222 D12 -3.10903 -0.00003 0.00417 0.00000 0.00416 -3.10487 D13 0.05253 -0.00020 -0.00256 0.00000 -0.00256 0.04997 D14 -1.55880 -0.00003 -0.01754 0.00000 -0.01754 -1.57635 D15 2.57427 0.00009 -0.01560 0.00000 -0.01559 2.55868 D16 0.53849 -0.00006 -0.01851 0.00000 -0.01851 0.51998 D17 1.54391 0.00001 -0.02320 0.00000 -0.02320 1.52071 D18 -0.60620 0.00013 -0.02125 0.00000 -0.02125 -0.62745 D19 -2.64198 -0.00002 -0.02417 0.00000 -0.02417 -2.66615 D20 0.00102 -0.00011 -0.00142 0.00000 -0.00142 -0.00040 D21 3.13299 0.00002 -0.00026 0.00000 -0.00026 3.13273 D22 -0.00262 0.00010 0.00080 0.00000 0.00080 -0.00182 D23 -3.13440 -0.00003 -0.00039 0.00000 -0.00039 -3.13479 D24 0.00314 -0.00006 0.00020 0.00000 0.00020 0.00334 D25 3.12386 0.00013 0.00723 0.00000 0.00723 3.13108 D26 -0.01705 0.00036 0.00629 0.00000 0.00629 -0.01076 D27 -3.11598 -0.00011 -0.00774 0.00000 -0.00773 -3.12371 D28 0.01845 -0.00011 -0.00371 0.00000 -0.00370 0.01475 D29 -3.13609 -0.00015 -0.00502 0.00000 -0.00502 -3.14111 D30 0.94259 -0.00008 -0.02260 0.00000 -0.02260 0.91999 D31 3.06040 -0.00046 -0.02518 0.00000 -0.02518 3.03522 D32 -1.10976 0.00010 -0.02345 0.00000 -0.02345 -1.13322 D33 3.07163 0.00003 -0.01913 0.00000 -0.01913 3.05250 D34 -1.09374 -0.00036 -0.02171 0.00000 -0.02171 -1.11546 D35 1.01927 0.00021 -0.01999 0.00000 -0.01998 0.99929 D36 -1.12451 -0.00006 -0.01938 0.00000 -0.01937 -1.14389 D37 0.99330 -0.00044 -0.02196 0.00000 -0.02196 0.97134 D38 3.10632 0.00013 -0.02023 0.00000 -0.02023 3.08609 D39 -1.10967 0.00088 0.04929 0.00000 0.04929 -1.06037 D40 1.02663 0.00093 0.04515 0.00000 0.04514 1.07177 D41 3.09058 0.00030 0.04430 0.00000 0.04430 3.13488 D42 3.06481 0.00073 0.04684 0.00000 0.04684 3.11165 D43 -1.08208 0.00077 0.04269 0.00000 0.04269 -1.03940 D44 0.98187 0.00015 0.04184 0.00000 0.04184 1.02371 D45 0.95751 0.00082 0.04696 0.00000 0.04696 1.00448 D46 3.09381 0.00086 0.04281 0.00000 0.04281 3.13662 D47 -1.12542 0.00024 0.04196 0.00000 0.04196 -1.08346 D48 -0.01288 -0.00011 -0.00719 0.00000 -0.00719 -0.02007 D49 3.13461 0.00011 -0.00158 0.00000 -0.00158 3.13302 D50 2.06559 0.00056 -0.00330 0.00000 -0.00330 2.06229 D51 -1.07010 0.00078 0.00230 0.00000 0.00230 -1.06780 D52 -2.11475 -0.00030 -0.00278 0.00000 -0.00278 -2.11753 D53 1.03273 -0.00008 0.00282 0.00000 0.00282 1.03556 D54 1.02223 -0.00053 -0.01218 0.00000 -0.01218 1.01005 D55 3.11679 -0.00058 -0.01116 0.00000 -0.01116 3.10563 D56 -1.08054 -0.00037 -0.00741 0.00000 -0.00741 -1.08795 D57 -1.12715 0.00017 -0.00472 0.00000 -0.00472 -1.13188 D58 0.96740 0.00012 -0.00370 0.00000 -0.00370 0.96371 D59 3.05326 0.00033 0.00005 0.00000 0.00005 3.05331 D60 3.09668 0.00006 -0.00836 0.00000 -0.00836 3.08832 D61 -1.09195 0.00001 -0.00734 0.00000 -0.00733 -1.09928 D62 0.99391 0.00022 -0.00358 0.00000 -0.00358 0.99032 D63 2.38671 -0.00042 -0.00982 0.00000 -0.00982 2.37690 D64 -0.80141 0.00011 0.00554 0.00000 0.00554 -0.79586 D65 -1.73938 -0.00003 -0.01539 0.00000 -0.01539 -1.75477 D66 1.35569 0.00049 -0.00003 0.00000 -0.00003 1.35565 D67 0.32578 0.00014 -0.00974 0.00000 -0.00975 0.31603 D68 -2.86234 0.00067 0.00561 0.00000 0.00562 -2.85673 D69 -0.01128 -0.00019 -0.00057 0.00000 -0.00057 -0.01185 D70 -3.13893 -0.00014 0.00086 0.00000 0.00086 -3.13807 D71 3.10487 -0.00002 -0.00215 0.00000 -0.00215 3.10273 D72 -0.02278 0.00003 -0.00071 0.00000 -0.00071 -0.02349 D73 2.85949 0.00008 -0.00123 0.00000 -0.00123 2.85826 D74 -0.28192 0.00006 -0.00274 0.00000 -0.00274 -0.28466 D75 -0.29677 0.00003 -0.00272 0.00000 -0.00272 -0.29950 D76 2.84501 0.00001 -0.00423 0.00000 -0.00423 2.84077 D77 3.13284 -0.00004 -0.00339 0.00000 -0.00338 3.12946 D78 -0.02519 -0.00008 -0.00586 0.00000 -0.00586 -0.03105 D79 -0.00893 -0.00002 -0.00189 0.00000 -0.00189 -0.01082 D80 3.11622 -0.00006 -0.00437 0.00000 -0.00437 3.11185 D81 -3.13619 0.00004 0.00343 0.00000 0.00343 -3.13275 D82 -0.00523 0.00009 0.00509 0.00000 0.00509 -0.00014 D83 0.00559 0.00003 0.00196 0.00000 0.00196 0.00754 D84 3.13655 0.00008 0.00361 0.00000 0.00361 3.14016 D85 0.00669 -0.00001 0.00002 0.00000 0.00002 0.00670 D86 3.13915 -0.00002 -0.00052 0.00000 -0.00052 3.13863 D87 -3.11871 0.00004 0.00249 0.00000 0.00249 -3.11622 D88 0.01375 0.00003 0.00196 0.00000 0.00196 0.01571 D89 3.13686 0.00003 0.00218 0.00000 0.00218 3.13904 D90 -0.00102 0.00004 0.00183 0.00000 0.00183 0.00081 D91 0.00441 0.00004 0.00268 0.00000 0.00268 0.00709 D92 -3.13348 0.00004 0.00233 0.00000 0.00233 -3.13115 D93 -3.14016 -0.00003 -0.00211 0.00000 -0.00211 3.14092 D94 0.00646 -0.00005 -0.00312 0.00000 -0.00312 0.00333 D95 -0.00227 -0.00003 -0.00176 0.00000 -0.00176 -0.00404 D96 -3.13885 -0.00006 -0.00277 0.00000 -0.00277 3.14156 D97 -0.00007 -0.00000 -0.00014 0.00000 -0.00014 -0.00021 D98 -3.13101 -0.00005 -0.00178 0.00000 -0.00177 -3.13279 D99 3.13651 0.00002 0.00086 0.00000 0.00086 3.13736 D100 0.00556 -0.00002 -0.00077 0.00000 -0.00077 0.00478 D101 -3.13104 0.00005 0.00252 0.00000 0.00253 -3.12852 D102 0.01518 0.00000 -0.00239 0.00000 -0.00239 0.01279 D103 0.00499 -0.00015 -0.00277 0.00000 -0.00277 0.00222 D104 -3.13197 -0.00021 -0.00768 0.00000 -0.00769 -3.13966 D105 -0.00845 0.00005 -0.00322 0.00000 -0.00321 -0.01167 D106 3.13171 -0.00006 -0.00339 0.00000 -0.00338 3.12832 D107 3.13884 0.00026 0.00222 0.00000 0.00222 3.14106 D108 -0.00418 0.00015 0.00205 0.00000 0.00205 -0.00213 D109 3.13859 0.00007 0.00175 0.00000 0.00175 3.14034 D110 -0.00277 0.00005 0.00182 0.00000 0.00182 -0.00095 D111 -0.00767 0.00012 0.00670 0.00000 0.00670 -0.00097 D112 3.13416 0.00010 0.00677 0.00000 0.00677 3.14093 D113 3.14122 0.00005 0.00013 0.00000 0.00013 3.14135 D114 0.00183 -0.00004 -0.00133 0.00000 -0.00133 0.00049 D115 -0.00061 0.00006 0.00006 0.00000 0.00006 -0.00055 D116 -3.14001 -0.00002 -0.00140 0.00000 -0.00140 -3.14141 D117 0.00152 -0.00007 -0.00084 0.00000 -0.00084 0.00068 D118 -3.13906 -0.00009 -0.00057 0.00000 -0.00057 -3.13963 D119 3.14090 0.00002 0.00063 0.00000 0.00063 3.14153 D120 0.00032 -0.00001 0.00090 0.00000 0.00090 0.00122 D121 3.14112 -0.00015 -0.00041 0.00000 -0.00041 3.14071 D122 0.00094 -0.00004 -0.00024 0.00000 -0.00024 0.00069 D123 -0.00146 -0.00012 -0.00067 0.00000 -0.00067 -0.00214 D124 3.14154 -0.00002 -0.00051 0.00000 -0.00051 3.14103 Item Value Threshold Converged? Maximum Force 0.002744 0.000002 NO RMS Force 0.000514 0.000001 NO Maximum Displacement 0.267742 0.000006 NO RMS Displacement 0.064375 0.000004 NO Predicted change in Energy=-2.194684D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.970547 7.950757 6.688011 2 9 0 -2.012434 10.800598 2.790260 3 9 0 2.385187 9.379033 -0.046600 4 8 0 1.082485 8.428782 4.469620 5 7 0 1.117934 11.205807 5.093614 6 7 0 2.116598 10.936135 5.962442 7 7 0 2.718504 12.605897 4.561097 8 7 0 -0.486033 7.380271 6.493257 9 7 0 3.766205 4.222686 11.988731 10 6 0 3.050140 11.799794 5.602889 11 6 0 1.495279 12.198776 4.267150 12 6 0 -0.108143 10.439250 5.113751 13 6 0 -0.055263 9.197753 4.179147 14 6 0 -1.353742 8.343744 4.377938 15 6 0 -1.372980 7.125000 3.446025 16 6 0 -1.472686 7.887800 5.807071 17 6 0 -2.188258 7.255309 8.046083 18 6 0 -0.864720 7.023294 7.770175 19 6 0 2.982708 4.701427 11.274494 20 6 0 0.123909 6.434358 8.684038 21 6 0 -0.111866 6.369332 10.065970 22 6 0 0.819294 5.799587 10.918506 23 6 0 2.017726 5.287279 10.398692 24 6 0 2.269219 5.354234 9.020968 25 6 0 1.328212 5.923201 8.177321 26 6 0 0.065198 9.651901 2.728207 27 6 0 1.184250 9.302175 1.970114 28 6 0 1.294831 9.731448 0.656123 29 6 0 0.323515 10.509086 0.044078 30 6 0 -0.798098 10.863836 0.786723 31 6 0 -0.906390 10.433886 2.099648 32 1 0 4.000888 11.853751 6.116530 33 1 0 0.854333 12.592076 3.490585 34 1 0 0.910930 8.000146 5.330719 35 1 0 -2.213908 8.978669 4.149238 36 1 0 -2.740133 7.037845 8.949375 37 1 0 -1.023332 6.782721 10.485062 38 1 0 0.629169 5.756468 11.985522 39 1 0 3.195846 4.958116 8.619272 40 1 0 1.517529 5.968363 7.110751 41 1 0 1.962559 8.695215 2.415360 42 1 0 0.443902 10.826260 -0.985725 43 1 0 -1.590593 11.468805 0.360228 44 1 0 -0.938036 11.091262 4.837568 45 1 0 -0.251033 10.114416 6.145425 46 1 0 -0.492255 6.502329 3.619165 47 1 0 -2.267653 6.523594 3.625564 48 1 0 -1.377604 7.440544 2.399774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922605 0.000000 3 F 8.722319 5.422886 0.000000 4 O 4.645087 4.245502 4.795442 0.000000 5 N 5.463802 3.907536 5.600432 2.846488 0.000000 6 N 5.942893 5.208648 6.213316 3.095921 1.350895 7 N 7.652411 5.364396 5.635124 4.487005 2.192180 8 N 2.556598 5.266946 7.416784 2.766718 4.377948 9 N 9.347725 12.699348 13.166029 9.023891 10.164641 10 C 7.227812 5.876983 6.182150 4.064443 2.084611 11 C 6.621922 4.054647 5.229850 3.797928 1.345891 12 C 4.106610 3.025807 5.828377 2.423733 1.446126 13 C 4.043301 2.885938 4.883196 1.403625 2.498984 14 C 2.846917 2.998454 5.884552 2.439434 3.848737 15 C 3.707367 3.788000 5.603830 2.962584 5.056895 16 C 1.738852 4.228104 7.167456 2.934337 4.269601 17 C 1.714638 6.342213 9.535100 4.986570 5.937542 18 C 2.542789 6.354906 8.787114 4.081748 5.346803 19 C 8.187503 11.581603 12.263938 7.988136 9.164475 20 C 3.982367 7.639675 9.487283 4.760033 6.053590 21 C 4.699316 8.728358 10.842401 6.081689 7.044730 22 C 6.073509 9.954757 11.640362 6.969223 7.952721 23 C 6.763589 10.223850 11.224153 6.774777 7.998903 24 C 6.296012 9.317573 9.921354 5.619248 7.140761 25 C 4.980798 7.998083 8.982920 4.481669 6.120407 26 C 5.271592 2.374849 3.627171 2.358689 3.019607 27 C 6.430181 3.624458 2.348466 2.649661 3.658479 28 C 7.599209 4.078678 1.344208 4.035442 4.679354 29 C 7.844599 3.617063 2.352815 4.948649 5.158909 30 C 6.930423 2.343666 3.610038 4.798939 4.726250 31 C 5.610682 1.354531 4.068608 3.686846 3.695617 32 H 8.010048 6.952211 6.835122 4.791639 3.126918 33 H 6.811394 3.452275 5.017852 4.282941 2.135633 34 H 4.112243 4.779384 5.743720 0.977062 3.221076 35 H 2.841562 2.281850 6.238352 3.357266 4.117422 36 H 2.449544 7.254141 10.614973 6.051059 6.864654 37 H 4.424200 8.736797 11.369905 6.582516 7.294958 38 H 6.770265 10.815459 12.687732 7.989714 8.799578 39 H 7.121100 9.759004 9.762122 5.807876 7.468709 40 H 4.924573 7.380906 7.975787 3.635725 5.626663 41 H 6.568508 4.513729 2.589879 2.250667 3.766896 42 H 8.877680 4.504698 2.597116 5.993037 6.128356 43 H 7.370331 2.555290 4.509932 5.768379 5.459875 44 H 4.173490 2.330298 6.150662 3.362542 2.075016 45 H 3.517325 3.851040 6.769906 2.725428 2.042428 46 H 4.202105 4.633912 5.476581 2.629506 5.185500 47 H 3.451005 4.365276 6.579305 3.945326 5.961585 48 H 4.602908 3.441722 4.888874 3.363468 5.259438 6 7 8 9 10 6 N 0.000000 7 N 2.261452 0.000000 8 N 4.438425 6.427244 0.000000 9 N 9.171027 11.249250 7.632306 0.000000 10 C 1.321623 1.358350 5.729700 9.935003 0.000000 11 C 2.203252 1.322282 5.665611 11.331281 2.088296 12 C 2.432416 3.604125 3.376860 10.045973 3.473484 13 C 3.304405 4.410795 2.973871 10.017210 4.294321 14 C 4.612418 5.897684 2.481083 10.055900 5.730529 15 C 5.747544 6.929925 3.183938 10.383279 6.787471 16 C 4.711628 6.432648 1.304576 8.893365 5.983422 17 C 6.035050 8.052964 2.307478 7.758666 7.352711 18 C 5.240847 7.369066 1.378897 6.861856 6.545091 19 C 8.236480 10.374012 6.486030 1.163269 9.086168 20 C 5.625290 7.862472 2.462987 5.392477 6.844284 21 C 6.531514 8.786886 3.731793 4.831618 7.707613 22 C 7.254633 9.505236 4.877015 3.509456 8.320755 23 C 7.183290 9.387799 5.089386 2.592056 8.153433 24 C 6.366749 8.525194 4.252713 3.511265 7.337463 25 C 5.536853 7.724533 2.872387 4.833467 6.642822 26 C 4.039527 4.373283 4.431677 11.354784 4.667668 27 C 4.413364 4.470090 5.190605 11.525640 4.787139 28 C 5.503053 5.053525 6.540003 12.840644 5.641778 29 C 6.198754 5.525943 7.213651 13.930027 6.324618 30 C 5.940434 5.444921 6.693066 13.799374 6.235416 31 C 4.930709 4.890421 5.367034 12.578000 5.458254 32 H 2.101502 2.151651 6.347157 9.631769 1.081970 33 H 3.231955 2.149725 6.162429 12.277791 3.148191 34 H 3.236161 5.007253 1.920220 8.170124 4.368939 35 H 5.086519 6.136376 3.321875 10.947089 6.146712 36 H 6.906972 8.947452 3.351229 7.713315 8.209896 37 H 6.896673 9.110657 4.071887 5.635110 8.099371 38 H 8.082010 10.315139 5.834843 3.491918 9.117066 39 H 6.630251 8.670939 4.893160 3.495628 7.478527 40 H 5.133834 7.211098 2.527656 5.647886 6.215154 41 H 4.198481 4.524275 4.934969 10.719425 4.580566 42 H 7.147519 6.253652 8.287025 14.932561 7.151929 43 H 6.738829 6.124426 7.453201 14.711342 7.009384 44 H 3.258864 3.967472 4.088650 10.974805 4.122291 45 H 2.512844 4.187568 2.766181 9.219268 3.746011 46 H 5.652938 6.960586 3.005200 9.663379 6.674344 47 H 6.644786 7.920316 3.483063 10.566181 7.747712 48 H 6.092718 6.937600 4.189885 11.347311 6.990561 11 12 13 14 15 11 C 0.000000 12 C 2.526585 0.000000 13 C 3.379063 1.554862 0.000000 14 C 4.794838 2.546386 1.566811 0.000000 15 C 5.885946 3.919869 2.563231 1.534330 0.000000 16 C 5.455702 2.975326 2.524916 1.504810 2.483212 17 C 7.230951 4.802388 4.824516 3.916171 4.673563 18 C 6.680299 4.392921 4.275392 3.672874 4.355106 19 C 10.369453 8.968317 8.932533 8.923774 9.280660 20 C 7.390405 5.370285 5.287958 4.936771 5.491306 21 C 8.378046 6.410048 6.531298 6.147704 6.781233 22 C 9.254574 7.488778 7.598115 7.346690 7.899416 23 C 9.254057 7.680672 7.633599 7.547069 7.950704 24 C 8.369321 6.839268 6.604475 6.604600 6.890662 25 C 7.395958 5.642984 5.349961 5.242825 5.579061 26 C 3.301522 2.518091 1.525119 2.538951 2.994803 27 C 3.709907 3.584086 2.535177 3.627342 3.668492 28 C 4.378059 4.726496 3.810417 4.774155 4.657718 29 C 4.697065 5.088496 4.354522 5.126815 5.089535 30 C 4.376645 4.402214 3.851776 4.422265 4.623988 31 C 3.685230 3.118019 2.564519 3.124007 3.602660 32 H 3.133261 4.459878 5.221124 6.634373 7.640101 33 H 1.080994 2.862811 3.580909 4.869427 5.903544 34 H 4.370485 2.652322 1.921954 2.480844 3.087749 35 H 4.913356 2.738217 2.169941 1.093307 2.153545 36 H 8.154579 5.762719 5.884625 4.952322 5.671294 37 H 8.622035 6.561917 6.821590 6.312125 7.056022 38 H 10.090924 8.348252 8.558644 8.276549 8.877190 39 H 8.617428 7.297112 6.946866 7.081676 7.234089 40 H 6.848695 5.159424 4.636479 4.621136 4.808646 41 H 3.990290 3.822404 2.726736 3.869507 3.828010 42 H 5.530090 6.136623 5.438484 6.177644 6.053164 43 H 5.031849 5.084646 4.700964 5.095498 5.332742 44 H 2.733676 1.090925 2.190475 2.816545 4.225731 45 H 3.304858 1.091002 2.178266 2.734091 4.181164 46 H 6.067923 4.228555 2.787446 2.169955 1.092416 47 H 6.839517 4.712807 3.514578 2.171232 1.092870 48 H 5.863559 4.239038 2.828876 2.174735 1.092808 16 17 18 19 20 16 C 0.000000 17 C 2.434187 0.000000 18 C 2.229523 1.371755 0.000000 19 C 7.739264 6.609375 5.698597 0.000000 20 C 3.597019 2.535165 1.469482 4.229213 0.000000 21 C 4.721842 3.029241 2.503024 3.717368 1.403408 22 C 5.978342 4.406281 3.774301 2.452150 2.424736 23 C 6.326822 5.205595 4.269818 1.428789 2.800424 24 C 5.545263 4.943035 3.764547 2.452264 2.425396 25 C 4.162062 3.762618 2.486950 3.717871 1.402993 26 C 3.867368 6.253121 5.761576 10.298450 6.769635 27 C 4.876679 7.244369 6.559900 10.534363 7.377362 28 C 6.131104 8.536667 7.912489 11.870123 8.757241 29 C 6.581000 8.996007 8.558926 12.919846 9.554693 30 C 5.875011 8.225103 7.970120 12.738254 9.101536 31 C 4.533015 6.863427 6.617307 11.496258 7.772511 32 H 6.766427 7.948231 7.052801 8.876768 7.140931 33 H 5.736840 7.647941 7.230585 11.286343 8.088446 34 H 2.433342 4.187237 3.171454 7.106495 3.783629 35 H 2.118447 4.260989 4.330703 9.801473 5.701168 36 H 3.493268 1.080645 2.215378 6.604235 2.938934 37 H 4.827703 2.743904 2.730136 4.582940 2.163609 38 H 6.865394 5.069872 4.648193 2.675410 3.408023 39 H 6.187626 5.881685 4.634017 2.676101 3.408853 40 H 3.784865 4.032857 2.687532 4.592235 2.152803 41 H 4.894540 7.141964 6.281947 9.771145 6.912917 42 H 7.645256 10.062481 9.635395 13.938152 10.625230 43 H 6.519631 8.785392 8.671608 13.632082 9.877803 44 H 3.389388 5.154819 5.015369 9.881104 6.132684 45 H 2.562174 3.942059 3.545625 8.128030 4.486420 46 H 2.769062 4.800105 4.200122 8.597829 5.102668 47 H 2.692955 4.481373 4.404058 9.454772 5.596043 48 H 3.437841 5.707213 5.410948 10.260396 6.539031 21 22 23 24 25 21 C 0.000000 22 C 1.385094 0.000000 23 C 2.411785 1.403178 0.000000 24 C 2.791419 2.429254 1.402089 0.000000 25 C 2.416579 2.790767 2.411290 1.385987 0.000000 26 C 8.040483 9.082400 9.038730 7.932622 6.722443 27 C 8.707719 9.616395 9.373100 8.153401 7.068777 28 C 10.090978 11.000099 10.732700 9.491052 8.430437 29 C 10.851978 11.860791 11.719883 10.532940 9.390920 30 C 10.333243 11.441836 11.463717 10.371449 9.140678 31 C 8.978538 10.110736 10.193731 9.153799 7.891630 32 H 7.911491 8.356700 8.086310 7.326539 6.823597 33 H 9.104492 10.065444 10.121042 9.218102 8.164799 34 H 5.111582 6.006183 5.853973 4.739594 3.548376 35 H 6.799628 8.070308 8.401712 7.547762 6.173164 36 H 2.932828 4.252091 5.272781 5.285194 4.288348 37 H 1.085034 2.133002 3.389962 3.876214 3.405026 38 H 2.146955 1.084679 2.160153 3.411764 3.875417 39 H 3.876264 3.412118 2.159317 1.084853 2.148201 40 H 3.398385 3.874922 3.394794 2.142691 1.084182 41 H 8.261041 9.055121 8.680476 7.408796 6.425468 42 H 11.929503 12.927455 12.757829 11.550271 10.429928 43 H 11.063123 12.223945 12.328909 11.282489 10.018986 44 H 7.093333 8.250324 8.564394 7.791073 6.557338 45 H 5.423624 6.522703 6.821935 6.105715 4.918221 46 H 6.459387 7.449456 7.330644 6.174410 4.942294 47 H 6.793382 7.952386 8.109761 7.145698 5.831741 48 H 7.843478 8.949185 8.952514 7.841698 6.557729 26 27 28 29 30 26 C 0.000000 27 C 1.396171 0.000000 28 C 2.410779 1.386749 0.000000 29 C 2.829495 2.430455 1.386642 0.000000 30 C 2.446105 2.787276 2.383215 1.391181 0.000000 31 C 1.396628 2.380824 2.724436 2.396599 1.385769 32 H 5.640792 5.624655 6.453135 7.225363 7.239962 33 H 3.138245 3.639248 4.051100 4.061900 3.609462 34 H 3.196345 3.614367 4.999662 5.881190 5.636434 35 H 2.768916 4.049780 5.007971 5.062907 4.106687 36 H 7.307948 8.320941 9.608041 10.036920 9.221637 37 H 8.341815 9.150159 10.520309 11.167539 10.524448 38 H 10.059341 10.639011 12.024926 12.856083 12.390940 39 H 8.157035 8.193209 9.476829 10.611197 10.591409 40 H 5.906303 6.136084 7.474799 8.484203 8.325931 41 H 2.147813 1.082778 2.148151 3.405814 3.869962 42 H 3.913545 3.407042 2.149037 1.084245 2.164613 43 H 3.413225 3.871146 3.381070 2.164444 1.084404 44 H 2.743654 3.990892 4.931457 4.990790 4.059637 45 H 3.462845 4.489209 5.715662 6.141034 5.438437 46 H 3.320296 3.656389 4.732917 5.431466 5.209512 47 H 4.004217 4.730398 5.639078 5.951919 5.390391 48 H 2.660761 3.195838 3.928163 4.225998 3.828406 31 32 33 34 35 31 C 0.000000 32 H 6.498672 0.000000 33 H 3.113300 4.164314 0.000000 34 H 4.434586 5.001561 4.947233 0.000000 35 H 2.833387 7.124608 4.785880 3.481094 0.000000 36 H 7.862218 8.755531 8.577182 5.229814 5.204328 37 H 9.146575 8.369122 9.284230 5.638328 6.810457 38 H 11.043853 9.109908 10.905970 7.028506 8.937170 39 H 9.450814 7.379810 9.490177 5.028854 8.087737 40 H 7.136346 6.464777 7.577533 2.768506 5.635258 41 H 3.369498 5.275395 4.191634 3.176217 4.530955 42 H 3.390689 8.009364 4.829485 6.935596 6.070041 43 H 2.136533 8.034168 4.127777 6.557056 4.576669 44 H 2.815910 5.158498 2.698035 3.635501 2.562167 45 H 4.110945 4.594014 3.795894 2.546378 3.021185 46 H 4.235278 7.420437 6.238177 2.672415 3.062242 47 H 4.412691 8.597098 6.825797 3.897582 2.510880 48 H 3.045031 7.887893 5.719239 3.760449 2.475047 36 37 38 39 40 36 H 0.000000 37 H 2.317504 0.000000 38 H 4.712993 2.456692 0.000000 39 H 6.298419 4.961030 4.307765 0.000000 40 H 4.759413 4.301759 4.959584 2.472445 0.000000 41 H 8.219217 8.814378 10.099612 7.346797 5.447978 42 H 11.099387 12.250793 13.928043 11.587247 9.502882 43 H 9.732846 11.171098 13.141750 11.554691 9.245802 44 H 6.048529 7.103871 9.055904 8.306969 6.118926 45 H 4.850055 5.525313 7.339836 6.677449 4.609709 46 H 5.809550 6.892112 8.474068 6.402168 4.063930 47 H 5.369419 6.976259 8.880820 7.565558 5.175173 48 H 6.701935 8.119736 9.937294 8.109319 5.722099 41 42 43 44 45 41 H 0.000000 42 H 4.291276 0.000000 43 H 4.953913 2.522622 0.000000 44 H 4.474548 5.990887 4.540368 0.000000 45 H 4.563716 7.200206 6.090755 1.771071 0.000000 46 H 3.504855 6.385748 6.040935 4.768808 4.414448 47 H 4.906651 6.865089 5.964557 4.909219 4.828090 48 H 3.568071 5.122749 4.520177 4.411780 4.738001 46 47 48 46 H 0.000000 47 H 1.775537 0.000000 48 H 1.775107 1.770747 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298003 0.0722912 0.0654021 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.0010680322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000658 0.004748 -0.003754 Rot= 1.000000 -0.000043 -0.000052 -0.000211 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 3.22D-15 for 3176. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2797 370. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3176. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1618 1401. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20975405 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 0.000301024 0.000187862 -0.000062225 2 9 0.000205612 0.000158468 0.000019766 3 9 0.000303414 -0.000107336 -0.000175954 4 8 0.000339520 0.000476929 0.000171911 5 7 0.000831693 0.000064961 0.000316913 6 7 -0.000054454 -0.000446423 0.000179056 7 7 0.000247453 0.000234077 -0.000144066 8 7 0.000381845 0.000237585 0.000002697 9 7 -0.000010956 0.000105020 -0.000109525 10 6 -0.000690233 0.000154080 -0.000383380 11 6 -0.000315886 -0.000109513 0.000278828 12 6 0.000016966 -0.000319615 -0.000333897 13 6 -0.000595520 0.000105242 -0.000147472 14 6 0.000425494 0.000169288 0.000140321 15 6 0.000024046 -0.000049790 0.000078881 16 6 -0.000849064 -0.000039483 -0.000071517 17 6 0.000005811 -0.000103574 -0.000161838 18 6 0.000216947 -0.000010339 0.000002363 19 6 0.000057383 -0.000215400 0.000246031 20 6 0.000151773 -0.000039739 -0.000045432 21 6 0.000018008 -0.000005370 -0.000250110 22 6 0.000252096 -0.000097010 -0.000077705 23 6 -0.000099525 0.000112138 -0.000050057 24 6 -0.000014475 -0.000019686 0.000199335 25 6 -0.000325131 0.000155994 0.000051095 26 6 -0.000085380 -0.000277477 -0.000136131 27 6 0.000086244 0.000050524 0.000094279 28 6 -0.000574774 0.000251542 0.000333690 29 6 0.000306576 -0.000139608 -0.000190013 30 6 -0.000029377 -0.000049491 0.000134734 31 6 -0.000193439 0.000188519 0.000049695 32 1 -0.000050812 -0.000025521 -0.000024262 33 1 0.000082862 0.000054088 -0.000079368 34 1 -0.000151949 -0.000678313 0.000191467 35 1 0.000047891 0.000046100 -0.000001536 36 1 -0.000046084 0.000025206 -0.000060167 37 1 -0.000017354 0.000000634 -0.000024291 38 1 0.000042366 -0.000015612 -0.000022664 39 1 -0.000037498 0.000014121 0.000050398 40 1 -0.000013515 0.000020770 -0.000026814 41 1 0.000003524 -0.000010394 -0.000030902 42 1 -0.000047567 0.000015207 0.000039901 43 1 -0.000000254 0.000004148 -0.000015409 44 1 -0.000022817 0.000176356 -0.000193534 45 1 -0.000079344 -0.000072294 0.000150388 46 1 0.000006943 -0.000047876 -0.000010720 47 1 -0.000038473 -0.000075696 0.000025233 48 1 -0.000011609 -0.000053298 0.000072008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000849064 RMS 0.000214448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000777903 RMS 0.000167679 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= -2.07D-04 DEPred=-2.19D-04 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 2.1213D-01 5.6292D-01 Trust test= 9.44D-01 RLast= 1.88D-01 DXMaxT set to 2.12D-01 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00241 0.00313 0.00484 0.00694 0.00829 Eigenvalues --- 0.01085 0.01168 0.01286 0.01477 0.01625 Eigenvalues --- 0.01694 0.01707 0.01742 0.01792 0.01935 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 0.02551 0.04186 0.04493 Eigenvalues --- 0.04908 0.05380 0.05459 0.05574 0.05617 Eigenvalues --- 0.05901 0.06722 0.07238 0.09588 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 0.16432 0.16575 Eigenvalues --- 0.17515 0.18702 0.20116 0.21888 0.22035 Eigenvalues --- 0.22337 0.22799 0.23154 0.23510 0.23703 Eigenvalues --- 0.23757 0.24230 0.24621 0.24845 0.24989 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25114 Eigenvalues --- 0.25905 0.26306 0.27279 0.29036 0.29470 Eigenvalues --- 0.30435 0.30742 0.33289 0.34238 0.34425 Eigenvalues --- 0.34495 0.34565 0.34620 0.34665 0.35334 Eigenvalues --- 0.35405 0.35415 0.35450 0.35478 0.35496 Eigenvalues --- 0.35585 0.35689 0.35812 0.35842 0.35952 Eigenvalues --- 0.36563 0.39096 0.41037 0.41620 0.42349 Eigenvalues --- 0.42851 0.42971 0.44691 0.45369 0.45764 Eigenvalues --- 0.46624 0.46646 0.46886 0.46907 0.47469 Eigenvalues --- 0.47704 0.48012 0.48107 0.49136 0.51947 Eigenvalues --- 0.52070 0.53631 0.54158 0.56548 0.59064 Eigenvalues --- 0.62324 0.63604 1.26259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.00169549D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.64621 -0.44747 -0.16467 -0.74165 Iteration 1 RMS(Cart)= 0.02843576 RMS(Int)= 0.00015762 Iteration 2 RMS(Cart)= 0.00026218 RMS(Int)= 0.00000668 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28595 -0.00042 -0.00028 -0.00309 -0.00337 3.28258 R2 3.24020 0.00003 -0.00050 0.00029 -0.00021 3.23999 R3 2.55969 -0.00012 -0.00058 -0.00061 -0.00119 2.55850 R4 2.54018 0.00037 0.00106 0.00145 0.00250 2.54269 R5 2.65247 0.00034 0.00096 0.00128 0.00225 2.65471 R6 1.84638 0.00049 0.00045 0.00300 0.00345 1.84983 R7 2.55282 -0.00034 0.00055 -0.00173 -0.00118 2.55164 R8 2.54337 -0.00008 -0.00098 -0.00005 -0.00102 2.54234 R9 2.73278 -0.00000 0.00107 0.00063 0.00169 2.73448 R10 2.49751 0.00004 0.00011 0.00005 0.00015 2.49766 R11 2.56691 -0.00007 0.00014 -0.00010 0.00004 2.56695 R12 2.49875 -0.00018 0.00138 -0.00098 0.00040 2.49915 R13 2.46529 0.00014 0.00023 0.00103 0.00126 2.46656 R14 2.60574 -0.00021 0.00019 -0.00020 -0.00002 2.60572 R15 2.19826 -0.00012 0.00024 -0.00006 0.00018 2.19844 R16 2.04463 -0.00006 0.00024 -0.00050 -0.00026 2.04437 R17 2.04278 0.00003 -0.00007 -0.00006 -0.00013 2.04265 R18 2.93826 -0.00037 -0.00008 -0.00127 -0.00135 2.93691 R19 2.06155 0.00017 -0.00036 0.00051 0.00016 2.06171 R20 2.06170 0.00017 -0.00017 0.00014 -0.00003 2.06167 R21 2.96084 -0.00057 -0.00067 -0.00103 -0.00170 2.95915 R22 2.88206 -0.00009 0.00044 -0.00218 -0.00174 2.88032 R23 2.89946 0.00008 -0.00001 0.00027 0.00027 2.89973 R24 2.84368 -0.00048 -0.00012 -0.00023 -0.00035 2.84333 R25 2.06605 -0.00001 -0.00029 0.00007 -0.00022 2.06583 R26 2.06437 0.00003 0.00012 0.00001 0.00013 2.06450 R27 2.06522 0.00008 -0.00020 0.00039 0.00019 2.06542 R28 2.06511 -0.00008 0.00002 -0.00023 -0.00021 2.06490 R29 2.59224 0.00012 0.00010 -0.00012 -0.00002 2.59222 R30 2.04212 -0.00003 0.00013 -0.00023 -0.00010 2.04202 R31 2.77692 -0.00004 -0.00010 0.00014 0.00004 2.77696 R32 2.70002 0.00016 -0.00045 0.00051 0.00006 2.70008 R33 2.65206 -0.00018 0.00046 -0.00059 -0.00014 2.65192 R34 2.65127 -0.00031 0.00054 -0.00094 -0.00040 2.65088 R35 2.61745 0.00014 -0.00008 0.00056 0.00049 2.61794 R36 2.05042 0.00001 -0.00014 -0.00003 -0.00017 2.05025 R37 2.65162 -0.00027 0.00047 -0.00103 -0.00056 2.65106 R38 2.04975 -0.00003 -0.00002 -0.00020 -0.00022 2.04953 R39 2.64956 -0.00013 0.00038 -0.00049 -0.00011 2.64945 R40 2.61914 0.00018 -0.00013 0.00070 0.00057 2.61971 R41 2.05008 -0.00006 0.00003 -0.00032 -0.00029 2.04978 R42 2.04881 0.00002 -0.00001 0.00003 0.00002 2.04883 R43 2.63838 -0.00011 0.00028 -0.00063 -0.00036 2.63802 R44 2.63924 0.00008 0.00004 0.00027 0.00031 2.63955 R45 2.62058 -0.00011 -0.00004 -0.00057 -0.00061 2.61997 R46 2.04615 -0.00000 -0.00003 0.00017 0.00014 2.04629 R47 2.62037 -0.00017 -0.00004 -0.00053 -0.00057 2.61981 R48 2.62895 0.00012 -0.00007 0.00051 0.00045 2.62940 R49 2.04893 -0.00004 0.00004 -0.00018 -0.00014 2.04879 R50 2.61872 -0.00002 0.00011 0.00006 0.00017 2.61889 R51 2.04923 0.00001 -0.00005 0.00002 -0.00003 2.04920 A1 1.56437 -0.00016 0.00012 -0.00014 -0.00002 1.56435 A2 1.85501 0.00029 -0.00171 -0.00135 -0.00306 1.85195 A3 1.91235 0.00035 -0.00058 0.00345 0.00286 1.91521 A4 2.10831 0.00019 0.00135 0.00015 0.00150 2.10981 A5 2.26183 -0.00053 -0.00076 -0.00344 -0.00422 2.25762 A6 1.78929 -0.00053 0.00167 -0.00620 -0.00452 1.78477 A7 1.78609 -0.00038 0.00110 -0.00484 -0.00374 1.78235 A8 1.96070 -0.00009 -0.00070 0.00106 0.00036 1.96106 A9 2.00866 0.00052 -0.00190 0.00678 0.00488 2.01353 A10 2.12249 -0.00028 0.00094 -0.00369 -0.00276 2.11973 A11 2.15201 -0.00024 0.00097 -0.00308 -0.00211 2.14989 A12 1.92838 0.00005 -0.00027 0.00080 0.00052 1.92890 A13 2.14519 0.00009 -0.00033 0.00139 0.00105 2.14623 A14 2.20953 -0.00014 0.00063 -0.00222 -0.00160 2.20793 A15 1.96713 0.00030 -0.00078 0.00287 0.00209 1.96922 A16 1.90142 -0.00020 -0.00066 -0.00238 -0.00303 1.89839 A17 1.85671 -0.00001 0.00131 -0.00106 0.00025 1.85696 A18 1.92934 -0.00003 0.00046 0.00121 0.00167 1.93101 A19 1.91253 -0.00015 0.00028 -0.00184 -0.00156 1.91097 A20 1.89411 0.00008 -0.00058 0.00106 0.00048 1.89459 A21 1.91836 0.00014 -0.00052 -0.00157 -0.00210 1.91626 A22 1.92505 -0.00019 -0.00155 0.00218 0.00062 1.92567 A23 1.87129 -0.00000 0.00144 -0.00116 0.00028 1.87157 A24 1.90791 -0.00024 -0.00080 -0.00013 -0.00094 1.90697 A25 1.91428 -0.00009 0.00014 0.00125 0.00139 1.91567 A26 1.92673 0.00039 0.00135 -0.00057 0.00078 1.92751 A27 1.94581 0.00041 0.00021 0.00133 0.00153 1.94733 A28 1.92960 -0.00064 -0.00218 -0.00041 -0.00259 1.92701 A29 1.88487 0.00008 0.00105 -0.00043 0.00062 1.88549 A30 1.91258 0.00005 0.00025 -0.00128 -0.00104 1.91154 A31 1.90115 -0.00010 0.00016 0.00017 0.00033 1.90147 A32 1.88855 0.00019 0.00059 0.00063 0.00123 1.88978 A33 1.92451 0.00004 0.00065 0.00053 0.00117 1.92568 A34 1.92580 0.00001 -0.00073 0.00026 -0.00048 1.92533 A35 1.93071 0.00004 0.00021 -0.00028 -0.00008 1.93063 A36 1.89684 -0.00004 -0.00022 -0.00045 -0.00067 1.89618 A37 1.89625 -0.00003 0.00043 0.00000 0.00041 1.89666 A38 1.88885 -0.00002 -0.00030 -0.00008 -0.00039 1.88846 A39 1.98133 0.00025 0.00036 0.00000 0.00033 1.98166 A40 2.13917 0.00053 0.00080 0.00299 0.00375 2.14292 A41 2.16232 -0.00078 -0.00100 -0.00301 -0.00404 2.15828 A42 1.92783 0.00014 -0.00019 0.00114 0.00094 1.92877 A43 2.10677 -0.00014 -0.00030 -0.00122 -0.00153 2.10524 A44 2.24827 0.00001 0.00052 0.00019 0.00071 2.24898 A45 1.99046 -0.00014 0.00045 -0.00210 -0.00165 1.98880 A46 2.08851 0.00001 -0.00019 0.00129 0.00110 2.08961 A47 2.20412 0.00013 -0.00024 0.00081 0.00056 2.20469 A48 2.11521 0.00003 -0.00029 -0.00033 -0.00062 2.11459 A49 2.09313 0.00004 -0.00011 0.00101 0.00090 2.09403 A50 2.07484 -0.00007 0.00040 -0.00067 -0.00027 2.07457 A51 2.10855 0.00006 -0.00023 0.00049 0.00026 2.10881 A52 2.09880 -0.00006 0.00049 -0.00048 0.00000 2.09881 A53 2.07569 -0.00000 -0.00024 -0.00002 -0.00026 2.07542 A54 2.09018 0.00005 -0.00043 0.00023 -0.00020 2.08997 A55 2.09902 0.00002 -0.00051 0.00016 -0.00035 2.09867 A56 2.09395 -0.00007 0.00094 -0.00039 0.00055 2.09450 A57 2.09378 0.00005 -0.00032 0.00035 0.00003 2.09380 A58 2.09526 0.00008 -0.00059 0.00032 -0.00027 2.09499 A59 2.09414 -0.00013 0.00091 -0.00067 0.00025 2.09439 A60 2.08972 0.00009 -0.00069 0.00043 -0.00026 2.08945 A61 2.09395 -0.00008 0.00091 -0.00045 0.00047 2.09442 A62 2.09951 -0.00001 -0.00022 0.00002 -0.00020 2.09931 A63 2.10891 0.00001 0.00005 0.00019 0.00024 2.10915 A64 2.08290 -0.00003 0.00052 0.00016 0.00068 2.08359 A65 2.09134 0.00002 -0.00057 -0.00036 -0.00092 2.09042 A66 2.10051 -0.00013 0.00064 -0.00139 -0.00076 2.09975 A67 2.14117 0.00008 -0.00020 0.00054 0.00032 2.14149 A68 2.04145 0.00005 -0.00040 0.00080 0.00040 2.04185 A69 2.09539 -0.00004 0.00004 -0.00066 -0.00062 2.09477 A70 2.08664 0.00005 0.00042 0.00056 0.00097 2.08761 A71 2.10115 -0.00001 -0.00044 0.00010 -0.00035 2.10080 A72 2.07017 -0.00009 -0.00040 -0.00076 -0.00117 2.06900 A73 2.07656 -0.00004 0.00010 -0.00016 -0.00006 2.07650 A74 2.13645 0.00013 0.00030 0.00092 0.00122 2.13768 A75 2.06250 -0.00008 -0.00028 -0.00057 -0.00085 2.06165 A76 2.10076 0.00009 0.00060 0.00102 0.00162 2.10237 A77 2.11992 -0.00001 -0.00031 -0.00045 -0.00077 2.11916 A78 2.08248 0.00003 0.00005 0.00025 0.00030 2.08279 A79 2.11942 -0.00003 -0.00036 -0.00043 -0.00079 2.11862 A80 2.08129 -0.00000 0.00031 0.00018 0.00049 2.08178 A81 2.08308 0.00004 -0.00033 0.00005 -0.00028 2.08280 A82 2.05202 0.00005 0.00005 0.00069 0.00073 2.05275 A83 2.14808 -0.00009 0.00029 -0.00074 -0.00045 2.14763 A84 3.13997 0.00013 0.00102 0.00427 0.00529 3.14527 A85 3.14412 -0.00014 -0.00146 -0.00173 -0.00319 3.14093 D1 0.00346 -0.00014 -0.00060 -0.00370 -0.00430 -0.00083 D2 3.11684 -0.00003 0.00183 -0.00450 -0.00269 3.11415 D3 0.00479 0.00013 0.00039 0.00467 0.00506 0.00985 D4 -3.11233 0.00003 -0.00043 0.00030 -0.00012 -3.11245 D5 1.25424 0.00019 0.00937 0.02135 0.03073 1.28497 D6 -0.85067 0.00053 0.01171 0.02113 0.03285 -0.81782 D7 -2.94921 0.00017 0.01010 0.02129 0.03138 -2.91782 D8 0.00250 0.00003 -0.00010 0.00073 0.00062 0.00311 D9 3.10767 0.00005 -0.00017 0.00478 0.00465 3.11232 D10 -0.00388 -0.00001 0.00050 -0.00118 -0.00068 -0.00456 D11 -3.13222 -0.00002 0.00108 0.00068 0.00175 -3.13047 D12 -3.10487 -0.00005 0.00046 -0.00581 -0.00534 -3.11021 D13 0.04997 -0.00006 0.00104 -0.00396 -0.00291 0.04706 D14 -1.57635 0.00007 0.00161 0.01008 0.01169 -1.56465 D15 2.55868 0.00005 0.00205 0.00828 0.01033 2.56901 D16 0.51998 0.00005 0.00235 0.00880 0.01116 0.53113 D17 1.52071 0.00011 0.00158 0.01522 0.01681 1.53751 D18 -0.62745 0.00009 0.00202 0.01342 0.01544 -0.61201 D19 -2.66615 0.00010 0.00232 0.01394 0.01627 -2.64988 D20 -0.00040 -0.00005 -0.00031 -0.00008 -0.00038 -0.00078 D21 3.13273 0.00001 -0.00007 0.00049 0.00043 3.13315 D22 -0.00182 0.00004 0.00060 -0.00059 0.00000 -0.00182 D23 -3.13479 -0.00001 0.00035 -0.00117 -0.00082 -3.13561 D24 0.00334 -0.00002 -0.00062 0.00102 0.00040 0.00374 D25 3.13108 -0.00000 -0.00123 -0.00088 -0.00211 3.12897 D26 -0.01076 0.00012 0.00064 0.00162 0.00227 -0.00849 D27 -3.12371 -0.00002 -0.00180 0.00233 0.00050 -3.12320 D28 0.01475 -0.00002 -0.00034 0.00210 0.00175 0.01650 D29 -3.14111 -0.00002 0.00017 0.00250 0.00267 -3.13844 D30 0.91999 0.00016 0.01143 -0.01731 -0.00588 0.91412 D31 3.03522 -0.00015 0.00865 -0.01569 -0.00703 3.02819 D32 -1.13322 0.00013 0.00990 -0.01570 -0.00580 -1.13901 D33 3.05250 0.00009 0.01036 -0.01746 -0.00710 3.04540 D34 -1.11546 -0.00022 0.00759 -0.01585 -0.00826 -1.12371 D35 0.99929 0.00006 0.00883 -0.01586 -0.00702 0.99227 D36 -1.14389 0.00008 0.01010 -0.01656 -0.00647 -1.15035 D37 0.97134 -0.00023 0.00732 -0.01495 -0.00762 0.96372 D38 3.08609 0.00005 0.00857 -0.01496 -0.00638 3.07970 D39 -1.06037 0.00008 -0.00234 0.00562 0.00328 -1.05710 D40 1.07177 -0.00002 -0.00344 0.00462 0.00118 1.07295 D41 3.13488 -0.00010 -0.00332 0.00489 0.00156 3.13644 D42 3.11165 0.00018 -0.00018 0.00628 0.00609 3.11774 D43 -1.03940 0.00009 -0.00128 0.00528 0.00400 -1.03540 D44 1.02371 0.00000 -0.00117 0.00555 0.00438 1.02809 D45 1.00448 0.00020 -0.00069 0.00518 0.00449 1.00896 D46 3.13662 0.00010 -0.00179 0.00418 0.00239 3.13901 D47 -1.08346 0.00002 -0.00167 0.00445 0.00277 -1.08068 D48 -0.02007 0.00006 0.00428 0.01411 0.01839 -0.00168 D49 3.13302 0.00016 0.00379 0.01863 0.02242 -3.12774 D50 2.06229 0.00017 0.00457 0.01223 0.01680 2.07910 D51 -1.06780 0.00028 0.00408 0.01676 0.02083 -1.04697 D52 -2.11753 0.00006 0.00451 0.01251 0.01703 -2.10051 D53 1.03556 0.00017 0.00402 0.01703 0.02105 1.05661 D54 1.01005 -0.00026 0.00008 -0.00092 -0.00083 1.00922 D55 3.10563 -0.00028 -0.00023 -0.00097 -0.00121 3.10442 D56 -1.08795 -0.00027 -0.00097 -0.00108 -0.00205 -1.09000 D57 -1.13188 0.00024 0.00255 -0.00041 0.00215 -1.12972 D58 0.96371 0.00021 0.00224 -0.00046 0.00177 0.96548 D59 3.05331 0.00022 0.00150 -0.00057 0.00093 3.05424 D60 3.08832 0.00004 0.00161 -0.00053 0.00108 3.08940 D61 -1.09928 0.00001 0.00129 -0.00059 0.00070 -1.09858 D62 0.99032 0.00002 0.00056 -0.00070 -0.00014 0.99018 D63 2.37690 -0.00009 0.00487 0.00650 0.01137 2.38827 D64 -0.79586 0.00005 0.00756 0.00568 0.01323 -0.78263 D65 -1.75477 0.00004 0.00382 0.00703 0.01085 -1.74392 D66 1.35565 0.00018 0.00650 0.00621 0.01271 1.36836 D67 0.31603 0.00006 0.00449 0.00688 0.01137 0.32741 D68 -2.85673 0.00020 0.00717 0.00606 0.01323 -2.84350 D69 -0.01185 -0.00009 -0.00011 -0.00483 -0.00494 -0.01680 D70 -3.13807 -0.00009 -0.00067 -0.00526 -0.00594 3.13918 D71 3.10273 0.00001 0.00076 -0.00003 0.00074 3.10347 D72 -0.02349 0.00001 0.00020 -0.00046 -0.00025 -0.02374 D73 2.85826 0.00003 0.00020 0.00139 0.00159 2.85985 D74 -0.28466 0.00004 0.00060 0.00254 0.00314 -0.28152 D75 -0.29950 0.00003 0.00079 0.00182 0.00261 -0.29688 D76 2.84077 0.00004 0.00119 0.00297 0.00417 2.84494 D77 3.12946 0.00001 0.00054 0.00208 0.00261 3.13207 D78 -0.03105 0.00001 0.00117 0.00152 0.00269 -0.02837 D79 -0.01082 0.00001 0.00014 0.00094 0.00107 -0.00975 D80 3.11185 0.00000 0.00077 0.00038 0.00115 3.11300 D81 -3.13275 -0.00001 -0.00060 -0.00185 -0.00246 -3.13521 D82 -0.00014 -0.00000 -0.00083 -0.00159 -0.00243 -0.00256 D83 0.00754 -0.00000 -0.00021 -0.00073 -0.00094 0.00661 D84 3.14016 0.00001 -0.00044 -0.00047 -0.00091 3.13925 D85 0.00670 -0.00000 0.00010 -0.00039 -0.00029 0.00641 D86 3.13863 -0.00001 0.00028 -0.00074 -0.00047 3.13816 D87 -3.11622 -0.00000 -0.00054 0.00017 -0.00037 -3.11659 D88 0.01571 -0.00000 -0.00036 -0.00019 -0.00054 0.01517 D89 3.13904 -0.00000 -0.00025 -0.00113 -0.00138 3.13767 D90 0.00081 0.00000 -0.00027 -0.00037 -0.00064 0.00017 D91 0.00709 -0.00000 -0.00041 -0.00078 -0.00120 0.00589 D92 -3.13115 0.00000 -0.00043 -0.00002 -0.00046 -3.13160 D93 3.14092 0.00001 0.00018 0.00134 0.00151 -3.14076 D94 0.00333 0.00000 0.00047 0.00077 0.00124 0.00458 D95 -0.00404 -0.00000 0.00020 0.00058 0.00078 -0.00326 D96 3.14156 -0.00001 0.00050 0.00001 0.00051 -3.14111 D97 -0.00021 0.00000 0.00004 -0.00002 0.00002 -0.00019 D98 -3.13279 -0.00001 0.00027 -0.00029 -0.00002 -3.13280 D99 3.13736 0.00001 -0.00026 0.00055 0.00029 3.13765 D100 0.00478 -0.00000 -0.00003 0.00029 0.00025 0.00504 D101 -3.12852 0.00002 -0.00041 0.00175 0.00132 -3.12720 D102 0.01279 0.00006 0.00084 0.00277 0.00361 0.01641 D103 0.00222 -0.00008 0.00005 -0.00253 -0.00248 -0.00027 D104 -3.13966 -0.00005 0.00131 -0.00151 -0.00019 -3.13985 D105 -0.01167 0.00009 0.00068 0.00133 0.00200 -0.00967 D106 3.12832 -0.00002 0.00041 -0.00102 -0.00062 3.12771 D107 3.14106 0.00019 0.00018 0.00572 0.00591 -3.13622 D108 -0.00213 0.00008 -0.00009 0.00338 0.00329 0.00116 D109 3.14034 0.00003 -0.00019 0.00072 0.00052 3.14086 D110 -0.00095 0.00002 0.00001 0.00000 0.00001 -0.00094 D111 -0.00097 -0.00001 -0.00148 -0.00032 -0.00179 -0.00276 D112 3.14093 -0.00001 -0.00128 -0.00103 -0.00230 3.13863 D113 3.14135 0.00003 0.00016 0.00113 0.00130 -3.14054 D114 0.00049 -0.00001 0.00033 -0.00037 -0.00004 0.00045 D115 -0.00055 0.00004 -0.00004 0.00184 0.00181 0.00126 D116 -3.14141 -0.00001 0.00012 0.00034 0.00047 -3.14093 D117 0.00068 -0.00004 0.00000 -0.00105 -0.00105 -0.00037 D118 -3.13963 -0.00007 -0.00008 -0.00225 -0.00233 3.14123 D119 3.14153 0.00001 -0.00017 0.00046 0.00030 -3.14136 D120 0.00122 -0.00002 -0.00025 -0.00073 -0.00098 0.00024 D121 3.14071 -0.00013 -0.00020 -0.00390 -0.00411 3.13660 D122 0.00069 -0.00002 0.00006 -0.00160 -0.00154 -0.00084 D123 -0.00214 -0.00010 -0.00012 -0.00274 -0.00286 -0.00500 D124 3.14103 0.00001 0.00014 -0.00043 -0.00029 3.14074 Item Value Threshold Converged? Maximum Force 0.000778 0.000002 NO RMS Force 0.000168 0.000001 NO Maximum Displacement 0.125914 0.000006 NO RMS Displacement 0.028468 0.000004 NO Predicted change in Energy=-4.163084D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.982301 7.932734 6.677460 2 9 0 -1.984084 10.849735 2.806919 3 9 0 2.367450 9.341241 -0.056306 4 8 0 1.072067 8.411662 4.463928 5 7 0 1.122141 11.180707 5.110445 6 7 0 2.118625 10.890440 5.974152 7 7 0 2.724571 12.587933 4.602388 8 7 0 -0.493803 7.383364 6.483135 9 7 0 3.797605 4.289317 11.984813 10 6 0 3.051906 11.760132 5.628433 11 6 0 1.500358 12.187616 4.302327 12 6 0 -0.110348 10.422546 5.116451 13 6 0 -0.062953 9.187231 4.174577 14 6 0 -1.365148 8.339455 4.368598 15 6 0 -1.389105 7.120761 3.436498 16 6 0 -1.485722 7.882408 5.797047 17 6 0 -2.195415 7.237732 8.032962 18 6 0 -0.868861 7.020600 7.759483 19 6 0 3.003305 4.753674 11.272863 20 6 0 0.125301 6.443114 8.674681 21 6 0 -0.113554 6.373063 10.055764 22 6 0 0.823779 5.817027 10.911000 23 6 0 2.031224 5.323743 10.394453 24 6 0 2.285658 5.394762 9.017532 25 6 0 1.338320 5.950082 8.171385 26 6 0 0.061725 9.647516 2.726897 27 6 0 1.170417 9.278166 1.963256 28 6 0 1.286189 9.714315 0.652319 29 6 0 0.331520 10.517587 0.047916 30 6 0 -0.778792 10.893882 0.797351 31 6 0 -0.892733 10.458026 2.107942 32 1 0 4.002942 11.801732 6.142402 33 1 0 0.859586 12.598198 3.534711 34 1 0 0.882173 7.957455 5.310014 35 1 0 -2.222123 8.978368 4.139584 36 1 0 -2.747076 7.014352 8.934877 37 1 0 -1.032560 6.771682 10.472462 38 1 0 0.630779 5.770586 11.977241 39 1 0 3.219049 5.012962 8.618057 40 1 0 1.530669 5.998014 7.105466 41 1 0 1.935691 8.649075 2.400485 42 1 0 0.454969 10.839316 -0.980032 43 1 0 -1.557294 11.521266 0.377557 44 1 0 -0.931640 11.085467 4.840204 45 1 0 -0.262822 10.090786 6.144526 46 1 0 -0.512190 6.492749 3.610121 47 1 0 -2.287159 6.523984 3.615219 48 1 0 -1.391694 7.436448 2.390397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.948375 0.000000 3 F 8.714777 5.423049 0.000000 4 O 4.644028 4.246167 4.793188 0.000000 5 N 5.463635 3.881290 5.624033 2.843959 0.000000 6 N 5.938191 5.183169 6.231240 3.085514 1.350268 7 N 7.651483 5.330710 5.689638 4.493459 2.192302 8 N 2.555816 5.267944 7.401645 2.754368 4.349180 9 N 9.349311 12.676780 13.136051 8.999222 10.094865 10 C 7.222263 5.843883 6.215768 4.060552 2.080394 11 C 6.621141 4.020884 5.277440 3.803600 1.345351 12 C 4.109018 3.004549 5.836619 2.422301 1.447022 13 C 4.044846 2.885334 4.881696 1.404814 2.500848 14 C 2.848060 3.020501 5.875002 2.440147 3.848331 15 C 3.701541 3.828265 5.589447 2.963007 5.058816 16 C 1.737069 4.241965 7.157994 2.932508 4.260416 17 C 1.714528 6.356317 9.522644 4.979213 5.924047 18 C 2.543499 6.358765 8.771867 4.069759 5.318645 19 C 8.188506 11.563227 12.239288 7.966942 9.100600 20 C 3.983096 7.635342 9.468712 4.743626 6.011843 21 C 4.698428 8.722685 10.826792 6.068791 7.006894 22 C 6.073330 9.944264 11.622600 6.954029 7.905980 23 C 6.764489 10.209308 11.201416 6.754729 7.940479 24 C 6.298304 9.303717 9.895248 5.595517 7.077872 25 C 4.983019 7.988896 8.958458 4.458195 6.064282 26 C 5.273852 2.374251 3.627174 2.359110 3.025964 27 C 6.424871 3.623875 2.348510 2.648369 3.677879 28 C 7.595812 4.077519 1.345533 4.033747 4.695967 29 C 7.849441 3.617242 2.353649 4.948181 5.166625 30 C 6.942588 2.343724 3.610854 4.799050 4.722139 31 C 5.623512 1.353902 4.069395 3.687643 3.687412 32 H 8.003065 6.919265 6.866792 4.785381 3.122439 33 H 6.812013 3.416616 5.077089 4.293678 2.135686 34 H 4.099351 4.779770 5.737447 0.978890 3.238328 35 H 2.848164 2.309691 6.229073 3.358280 4.120312 36 H 2.448405 7.269401 10.602555 6.043816 6.852418 37 H 4.421716 8.734785 11.358594 6.574304 7.268663 38 H 6.768819 10.804169 12.671695 7.976208 8.755782 39 H 7.123744 9.742168 9.731587 5.780786 7.398746 40 H 4.928816 7.373614 7.947852 3.607455 5.568420 41 H 6.556852 4.513616 2.588693 2.249446 3.796697 42 H 8.882580 4.504452 2.599054 5.992580 6.136414 43 H 7.388977 2.556345 4.510473 5.769021 5.449365 44 H 4.185743 2.301621 6.156471 3.362389 2.073672 45 H 3.512374 3.831236 6.777202 2.725031 2.043373 46 H 4.193277 4.668504 5.463417 2.630795 5.186421 47 H 3.441674 4.411045 6.563720 3.945635 5.961887 48 H 4.599482 3.489261 4.872961 3.364623 5.266640 6 7 8 9 10 6 N 0.000000 7 N 2.265036 0.000000 8 N 4.402661 6.401771 0.000000 9 N 9.084154 11.158792 7.632677 0.000000 10 C 1.321703 1.358371 5.697251 9.837312 0.000000 11 C 2.204522 1.322493 5.640340 11.255268 2.085330 12 C 2.433700 3.604154 3.354324 10.003149 3.471471 13 C 3.301313 4.417927 2.961252 9.994662 4.293700 14 C 4.606734 5.901697 2.478834 10.053077 5.727005 15 C 5.740587 6.940576 3.186304 10.391955 6.786083 16 C 4.697972 6.426176 1.305245 8.894509 5.971201 17 C 6.015972 8.037397 2.306221 7.760577 7.332683 18 C 5.204627 7.339973 1.378887 6.862159 6.509759 19 C 8.155912 10.293131 6.487413 1.163363 8.997356 20 C 5.571796 7.816558 2.463784 5.392739 6.790826 21 C 6.484511 8.741789 3.732154 4.833259 7.657801 22 C 7.196431 9.447580 4.878055 3.511497 8.257758 23 C 7.108785 9.316502 5.090796 2.592177 8.073651 24 C 6.284310 8.451501 4.254775 3.508952 7.251970 25 C 5.462952 7.662930 2.874222 4.832025 6.569601 26 C 4.039846 4.387968 4.420896 11.330318 4.671535 27 C 4.425586 4.509432 5.175829 11.498797 4.809749 28 C 5.513449 5.092118 6.526877 12.812620 5.662582 29 C 6.201051 5.545831 7.205315 13.903043 6.331397 30 C 5.932479 5.442579 6.688281 13.773997 6.226073 31 C 4.919638 4.882996 5.362369 12.554076 5.445137 32 H 2.099860 2.150346 6.313381 9.519049 1.081833 33 H 3.233031 2.149002 6.141609 12.209574 3.145202 34 H 3.251506 5.033536 1.897131 8.155239 4.389702 35 H 5.085642 6.141085 3.320145 10.944037 6.145752 36 H 6.889485 8.931640 3.350291 7.717564 8.190433 37 H 6.865051 9.077587 4.071749 5.637361 8.064249 38 H 8.028927 10.259076 5.835318 3.496142 9.057808 39 H 6.538036 8.587799 4.895096 3.491910 7.381740 40 H 5.055828 7.149673 2.530805 5.645058 6.139852 41 H 4.222355 4.580973 4.916554 10.692687 4.619985 42 H 7.150597 6.274725 8.279048 14.905130 7.159874 43 H 6.725488 6.109120 7.451935 14.686879 6.990957 44 H 3.260060 3.960030 4.073879 10.936126 4.116445 45 H 2.517888 4.187893 2.738274 9.178947 3.747064 46 H 5.643537 6.972265 3.007947 9.672896 6.672457 47 H 6.636372 7.928646 3.489930 10.586227 7.744411 48 H 6.090623 6.955166 4.190410 11.352800 6.994619 11 12 13 14 15 11 C 0.000000 12 C 2.524409 0.000000 13 C 3.385641 1.554147 0.000000 14 C 4.798318 2.544224 1.565912 0.000000 15 C 5.896751 3.919087 2.563931 1.534471 0.000000 16 C 5.448456 2.967687 2.521754 1.504625 2.482264 17 C 7.216490 4.795475 4.820278 3.915444 4.668116 18 C 6.653058 4.374265 4.265598 3.672026 4.355329 19 C 10.301006 8.929297 8.913138 8.922448 9.290048 20 C 7.348983 5.343445 5.274140 4.935574 5.494651 21 C 8.337612 6.387107 6.520005 6.146303 6.782387 22 C 9.204169 7.460577 7.584456 7.345548 7.903466 23 C 9.192854 7.644699 7.615706 7.545912 7.958711 24 C 8.306186 6.799845 6.584301 6.603953 6.901515 25 C 7.341845 5.606620 5.330776 5.242044 5.588246 26 C 3.317190 2.517985 1.524199 2.538144 2.998822 27 C 3.747668 3.590627 2.533656 3.618831 3.657320 28 C 4.414254 4.730790 3.808452 4.767658 4.651384 29 C 4.717541 5.088647 4.353710 5.127498 5.097202 30 C 4.376428 4.395862 3.851070 4.429754 4.644784 31 C 3.678816 3.108779 2.564066 3.134020 3.626125 32 H 3.130129 4.458013 5.219143 6.629489 7.635940 33 H 1.080926 2.859394 3.590989 4.876648 5.921872 34 H 4.392248 2.664439 1.922194 2.466301 3.060854 35 H 4.917583 2.738524 2.169531 1.093190 2.153823 36 H 8.140262 5.757473 5.881018 4.951416 5.664590 37 H 8.591774 6.547224 6.814570 6.310759 7.053635 38 H 10.041849 8.322285 8.546127 8.274917 8.879595 39 H 8.547226 7.253256 6.923913 7.080842 7.247514 40 H 6.794827 5.121093 4.615284 4.621531 4.821511 41 H 4.040766 3.835094 2.726095 3.855500 3.803070 42 H 5.551042 6.136806 5.437612 6.178186 6.060858 43 H 5.019669 5.075229 4.700865 5.107763 5.361888 44 H 2.723721 1.091008 2.191113 2.819738 4.230669 45 H 3.301393 1.090986 2.176478 2.726940 4.174085 46 H 6.079556 4.227743 2.789384 2.170979 1.092486 47 H 6.847929 4.710731 3.514664 2.171087 1.092971 48 H 5.881584 4.241461 2.830917 2.174720 1.092699 16 17 18 19 20 16 C 0.000000 17 C 2.432815 0.000000 18 C 2.230332 1.371744 0.000000 19 C 7.741117 6.610158 5.698813 0.000000 20 C 3.598296 2.535536 1.469502 4.229381 0.000000 21 C 4.722037 3.028782 2.502539 3.717333 1.403336 22 C 5.979307 4.406477 3.774345 2.451937 2.425074 23 C 6.328650 5.206195 4.269999 1.428819 2.800563 24 C 5.548262 4.944283 3.765240 2.452046 2.425641 25 C 4.164921 3.763573 2.487432 3.717894 1.402783 26 C 3.864715 6.249486 5.752704 10.277943 6.756357 27 C 4.868385 7.234192 6.546106 10.511864 7.360231 28 C 6.124345 8.528126 7.900134 11.847042 8.741093 29 C 6.580201 8.994655 8.552082 12.898084 9.542795 30 C 5.879260 8.229723 7.967541 12.717813 9.092802 31 C 4.538165 6.868270 6.614860 11.476695 7.763889 32 H 6.753207 7.926155 7.014887 8.774738 7.082607 33 H 5.732130 7.635568 7.207346 11.225466 8.052548 34 H 2.418628 4.171810 3.153367 7.093588 3.766573 35 H 2.119104 4.264848 4.332187 9.799838 5.701317 36 H 3.491491 1.080592 2.215690 6.606340 2.940165 37 H 4.826859 2.742370 2.729288 4.582707 2.163473 38 H 6.865432 5.069242 4.647681 2.675657 3.408036 39 H 6.190855 5.882886 4.634520 2.676149 3.408785 40 H 3.789658 4.034953 2.689083 4.591758 2.153046 41 H 4.881648 7.126200 6.263889 9.748490 6.892700 42 H 7.644501 10.061313 9.628824 13.916267 10.613612 43 H 6.528191 8.795515 8.673106 13.612753 9.872234 44 H 3.388531 5.157121 5.004925 9.846547 6.113246 45 H 2.548168 3.929507 3.521564 8.090253 4.456213 46 H 2.767953 4.790592 4.197981 8.608177 5.104765 47 H 2.692209 4.475970 4.408301 9.474309 5.605770 48 H 3.437003 5.702982 5.410487 10.267010 6.540658 21 22 23 24 25 21 C 0.000000 22 C 1.385352 0.000000 23 C 2.411609 1.402880 0.000000 24 C 2.791275 2.429119 1.402031 0.000000 25 C 2.416141 2.790690 2.411317 1.386289 0.000000 26 C 8.029014 9.068237 9.020275 7.912262 6.703966 27 C 8.693497 9.600092 9.352194 8.129416 7.045935 28 C 10.077104 10.983771 10.711740 9.467538 8.408835 29 C 10.841227 11.846696 11.701105 10.512660 9.373713 30 C 10.324658 11.429287 11.446703 10.353867 9.126867 31 C 8.970057 10.098471 10.177262 9.136808 7.878102 32 H 7.856869 8.286332 7.995746 7.229433 6.742313 33 H 9.067715 10.019741 10.067100 9.164307 8.119444 34 H 5.101365 5.996324 5.840230 4.720473 3.524920 35 H 6.799623 8.069925 8.400634 7.546967 6.172738 36 H 2.933101 4.253195 5.274531 5.287563 4.290227 37 H 1.084945 2.132998 3.389600 3.875990 3.404563 38 H 2.146878 1.084562 2.160123 3.411707 3.875226 39 H 3.875967 3.411954 2.159421 1.084698 2.148221 40 H 3.398293 3.874861 3.394501 2.142410 1.084195 41 H 8.245177 9.038016 8.658550 7.382300 6.398805 42 H 11.918869 12.913406 12.739115 11.530216 10.413133 43 H 11.056947 12.213160 12.313609 11.267276 10.008317 44 H 7.076587 8.227547 8.533798 7.757912 6.528526 45 H 5.398290 6.493458 6.785958 6.066429 4.880291 46 H 6.459067 7.452802 7.339121 6.186568 4.952171 47 H 6.799115 7.962798 8.126933 7.167342 5.850821 48 H 7.843614 8.951622 8.957947 7.849225 6.563694 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.409906 1.386429 0.000000 29 C 2.829621 2.430729 1.386342 0.000000 30 C 2.446027 2.787345 2.382554 1.391417 0.000000 31 C 1.396790 2.381091 2.723903 2.397092 1.385858 32 H 5.642651 5.644187 6.471404 7.229878 7.229021 33 H 3.161593 3.686286 4.099629 4.094574 3.616920 34 H 3.194047 3.609453 4.994387 5.877684 5.634318 35 H 2.767563 4.041734 5.001089 5.062809 4.113748 36 H 7.304925 8.311143 9.599885 10.036358 9.227363 37 H 8.334366 9.140140 10.510513 11.160810 10.519729 38 H 10.046057 10.624228 12.009847 12.842600 12.378408 39 H 8.133483 8.165490 9.449425 10.587069 10.570307 40 H 5.886300 6.109951 7.450756 8.466021 8.312367 41 H 2.148297 1.082852 2.147713 3.405772 3.870092 42 H 3.913611 3.407639 2.149680 1.084171 2.164309 43 H 3.413438 3.871220 3.380231 2.164175 1.084390 44 H 2.742361 3.995224 4.933276 4.988396 4.050276 45 H 3.461503 4.494168 5.718873 6.140363 5.431710 46 H 3.325961 3.647174 4.728768 5.440632 5.229984 47 H 4.007846 4.719039 5.632567 5.960872 5.414016 48 H 2.667298 3.184145 3.921817 4.236756 3.855813 31 32 33 34 35 31 C 0.000000 32 H 6.484601 0.000000 33 H 3.112334 4.161142 0.000000 34 H 4.433555 5.021009 4.968773 0.000000 35 H 2.843278 7.122787 4.792282 3.471142 0.000000 36 H 7.867942 8.733823 8.564411 5.215413 5.208433 37 H 9.141875 8.331092 9.255317 5.632329 6.811011 38 H 11.031602 9.043868 10.860246 7.021219 8.936318 39 H 9.430645 7.268476 9.430974 5.007412 8.086255 40 H 7.123189 6.381439 7.534127 2.735617 5.635816 41 H 3.370144 5.311753 4.247357 3.170741 4.518885 42 H 3.390763 8.015200 4.862128 6.931977 6.069631 43 H 2.136903 8.014258 4.119310 6.555980 4.589245 44 H 2.803650 5.153528 2.683498 3.646245 2.568284 45 H 4.101909 4.596094 3.789201 2.560962 3.015979 46 H 4.257321 7.415131 6.258112 2.641826 3.063088 47 H 4.437679 8.591080 6.841386 3.869346 2.510616 48 H 3.075496 7.888937 5.746423 3.737122 2.475235 36 37 38 39 40 36 H 0.000000 37 H 2.315734 0.000000 38 H 4.713050 2.456267 0.000000 39 H 6.300840 4.960655 4.307813 0.000000 40 H 4.762226 4.301787 4.959407 2.471616 0.000000 41 H 8.203591 8.802951 10.084778 7.316183 5.415627 42 H 11.099048 12.244101 13.914520 11.563297 9.485284 43 H 9.744515 11.168751 13.130523 11.535914 9.236156 44 H 6.052778 7.095157 9.034733 8.268960 6.089052 45 H 4.839631 5.508174 7.313222 6.635215 4.570645 46 H 5.798259 6.887693 8.475647 6.418047 4.078660 47 H 5.361972 6.975468 8.888497 7.591437 5.199450 48 H 6.696674 8.117306 9.938464 8.118866 5.730722 41 42 43 44 45 41 H 0.000000 42 H 4.291571 0.000000 43 H 4.954055 2.521371 0.000000 44 H 4.484398 5.988191 4.527315 0.000000 45 H 4.574914 7.199642 6.081107 1.771429 0.000000 46 H 3.479236 6.395119 6.068582 4.773060 4.408091 47 H 4.880990 6.874423 5.998998 4.913771 4.818445 48 H 3.541476 5.133173 4.556828 4.419111 4.734274 46 47 48 46 H 0.000000 47 H 1.775252 0.000000 48 H 1.775337 1.770491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293133 0.0726794 0.0656531 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.7968441008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.007472 -0.007488 0.012343 Rot= 1.000000 0.000363 -0.000040 -0.000211 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 3.11D-15 for 1906. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1656 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3232 2720. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20975273 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 -0.000068234 -0.000176322 -0.000075919 2 9 -0.000465584 -0.000140344 0.000066924 3 9 -0.000430050 0.000169395 0.000204161 4 8 -0.000766921 -0.000324909 0.000507748 5 7 -0.001462913 -0.000994923 -0.000418364 6 7 0.000165870 0.000980711 -0.000847171 7 7 -0.000309142 -0.000891641 0.000516348 8 7 -0.000182618 -0.000205271 -0.000127072 9 7 -0.000358047 0.000139218 -0.000110065 10 6 0.001616487 0.000265614 0.000699982 11 6 -0.000322032 0.000387973 0.000026146 12 6 0.000254431 0.000359929 0.000236113 13 6 0.000473310 -0.000039549 0.000088524 14 6 0.000416271 -0.000029865 0.000141022 15 6 -0.000159056 -0.000031931 0.000009737 16 6 -0.000004391 -0.000094758 0.000162560 17 6 -0.000034757 0.000247160 0.000274531 18 6 -0.000028853 -0.000158723 -0.000291472 19 6 0.000577043 -0.000235141 0.000096447 20 6 0.000063379 -0.000016706 -0.000012476 21 6 0.000131169 -0.000094942 -0.000051515 22 6 -0.000108064 0.000088789 -0.000321617 23 6 -0.000043326 -0.000010751 0.000122265 24 6 -0.000318488 0.000130267 0.000052696 25 6 -0.000017406 -0.000013822 0.000053412 26 6 0.000091105 0.000221032 -0.000240339 27 6 -0.000055477 -0.000140706 -0.000080143 28 6 0.000448343 -0.000161606 -0.000419819 29 6 -0.000013819 0.000022517 0.000043869 30 6 0.000010550 -0.000045347 0.000084522 31 6 0.000359000 0.000024090 -0.000242399 32 1 0.000145727 0.000041232 0.000054504 33 1 -0.000080472 -0.000090968 -0.000111877 34 1 0.000491324 0.000428567 -0.000211894 35 1 -0.000096998 0.000260369 -0.000115031 36 1 0.000006811 0.000014217 0.000021317 37 1 -0.000049327 0.000051746 0.000003513 38 1 0.000064241 -0.000038213 0.000051548 39 1 0.000051697 -0.000023509 0.000041028 40 1 -0.000034660 0.000016847 -0.000000736 41 1 -0.000067446 0.000126219 0.000047765 42 1 0.000054154 -0.000030649 0.000007701 43 1 -0.000048959 0.000008345 0.000028769 44 1 0.000047779 -0.000066952 -0.000072733 45 1 -0.000006270 0.000064000 0.000115025 46 1 0.000005109 0.000050740 -0.000015378 47 1 -0.000001670 -0.000031776 0.000014335 48 1 0.000061179 -0.000009651 -0.000006489 ------------------------------------------------------------------- Cartesian Forces: Max 0.001616487 RMS 0.000317004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001260683 RMS 0.000218533 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= 1.32D-06 DEPred=-4.16D-05 R=-3.18D-02 Trust test=-3.18D-02 RLast= 9.27D-02 DXMaxT set to 1.06D-01 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00246 0.00313 0.00553 0.00749 0.00820 Eigenvalues --- 0.01090 0.01168 0.01299 0.01479 0.01666 Eigenvalues --- 0.01700 0.01706 0.01789 0.01804 0.01993 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 0.02245 Eigenvalues --- 0.02252 0.02259 0.02264 0.02382 0.02464 Eigenvalues --- 0.02501 0.02516 0.02551 0.04219 0.04493 Eigenvalues --- 0.04985 0.05370 0.05485 0.05573 0.05620 Eigenvalues --- 0.05901 0.06685 0.07217 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 0.16022 0.16325 0.16458 Eigenvalues --- 0.17364 0.18711 0.20773 0.21950 0.22007 Eigenvalues --- 0.22372 0.22958 0.23105 0.23531 0.23660 Eigenvalues --- 0.23830 0.24033 0.24568 0.24899 0.24979 Eigenvalues --- 0.24998 0.24999 0.25000 0.25028 0.25188 Eigenvalues --- 0.26108 0.27261 0.28517 0.29035 0.29413 Eigenvalues --- 0.30396 0.31926 0.33235 0.34356 0.34433 Eigenvalues --- 0.34495 0.34568 0.34598 0.34761 0.35334 Eigenvalues --- 0.35368 0.35414 0.35450 0.35456 0.35493 Eigenvalues --- 0.35507 0.35682 0.35812 0.35834 0.35947 Eigenvalues --- 0.36643 0.39077 0.40963 0.41616 0.42349 Eigenvalues --- 0.42870 0.43025 0.44834 0.45298 0.45375 Eigenvalues --- 0.46621 0.46635 0.46884 0.46964 0.47445 Eigenvalues --- 0.47676 0.47995 0.48097 0.49068 0.51948 Eigenvalues --- 0.52432 0.53592 0.54137 0.56500 0.59227 Eigenvalues --- 0.62908 0.64106 1.26173 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-7.11743989D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49062 1.37332 -0.20548 -0.17513 -0.19998 RFO-DIIS coefs: -0.28334 Iteration 1 RMS(Cart)= 0.01942523 RMS(Int)= 0.00005826 Iteration 2 RMS(Cart)= 0.00011370 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28258 0.00009 0.00114 -0.00073 0.00042 3.28300 R2 3.23999 0.00001 -0.00018 0.00042 0.00024 3.24023 R3 2.55850 0.00037 0.00015 0.00050 0.00065 2.55915 R4 2.54269 -0.00050 -0.00038 -0.00065 -0.00102 2.54167 R5 2.65471 -0.00022 -0.00029 -0.00050 -0.00079 2.65392 R6 1.84983 -0.00048 -0.00100 0.00007 -0.00092 1.84891 R7 2.55164 0.00063 0.00070 -0.00019 0.00051 2.55214 R8 2.54234 -0.00009 -0.00006 0.00031 0.00025 2.54260 R9 2.73448 -0.00037 0.00003 -0.00120 -0.00117 2.73330 R10 2.49766 0.00015 -0.00001 0.00011 0.00010 2.49776 R11 2.56695 -0.00027 0.00006 -0.00039 -0.00033 2.56662 R12 2.49915 0.00057 0.00054 -0.00060 -0.00005 2.49910 R13 2.46656 -0.00026 -0.00030 -0.00017 -0.00047 2.46609 R14 2.60572 -0.00012 0.00018 -0.00052 -0.00034 2.60538 R15 2.19844 -0.00037 0.00007 -0.00034 -0.00028 2.19816 R16 2.04437 0.00016 0.00021 -0.00004 0.00017 2.04454 R17 2.04265 0.00009 -0.00001 0.00023 0.00021 2.04287 R18 2.93691 0.00016 0.00075 -0.00085 -0.00010 2.93681 R19 2.06171 -0.00006 -0.00030 0.00043 0.00014 2.06184 R20 2.06167 0.00009 -0.00018 0.00061 0.00043 2.06210 R21 2.95915 0.00018 0.00110 -0.00162 -0.00052 2.95863 R22 2.88032 0.00048 0.00079 0.00015 0.00094 2.88126 R23 2.89973 0.00002 -0.00010 0.00015 0.00005 2.89978 R24 2.84333 0.00004 0.00054 -0.00112 -0.00059 2.84274 R25 2.06583 0.00025 -0.00005 0.00056 0.00051 2.06634 R26 2.06450 -0.00003 -0.00001 -0.00003 -0.00004 2.06445 R27 2.06542 0.00002 -0.00018 0.00029 0.00011 2.06553 R28 2.06490 0.00000 0.00011 -0.00016 -0.00005 2.06485 R29 2.59222 0.00007 -0.00002 0.00018 0.00016 2.59238 R30 2.04202 0.00001 0.00010 -0.00012 -0.00002 2.04200 R31 2.77696 -0.00007 -0.00002 -0.00014 -0.00016 2.77680 R32 2.70008 0.00018 -0.00028 0.00073 0.00045 2.70052 R33 2.65192 -0.00012 0.00032 -0.00069 -0.00037 2.65155 R34 2.65088 -0.00016 0.00048 -0.00095 -0.00047 2.65040 R35 2.61794 -0.00008 -0.00022 0.00015 -0.00007 2.61786 R36 2.05025 0.00006 -0.00001 0.00018 0.00017 2.05041 R37 2.65106 -0.00006 0.00048 -0.00073 -0.00026 2.65080 R38 2.04953 0.00004 0.00007 0.00001 0.00008 2.04961 R39 2.64945 -0.00011 0.00024 -0.00053 -0.00029 2.64917 R40 2.61971 -0.00008 -0.00029 0.00025 -0.00004 2.61966 R41 2.04978 0.00004 0.00013 -0.00007 0.00005 2.04984 R42 2.04883 -0.00001 -0.00003 0.00006 0.00003 2.04886 R43 2.63802 0.00005 0.00027 -0.00028 -0.00002 2.63801 R44 2.63955 0.00004 -0.00011 0.00011 0.00000 2.63955 R45 2.61997 0.00015 0.00021 0.00002 0.00022 2.62020 R46 2.04629 -0.00010 -0.00006 -0.00011 -0.00017 2.04613 R47 2.61981 -0.00005 0.00021 -0.00026 -0.00005 2.61976 R48 2.62940 0.00001 -0.00021 0.00024 0.00003 2.62942 R49 2.04879 -0.00001 0.00008 -0.00011 -0.00003 2.04875 R50 2.61889 -0.00011 0.00000 -0.00020 -0.00020 2.61869 R51 2.04920 0.00003 -0.00002 0.00008 0.00007 2.04927 A1 1.56435 0.00000 0.00028 -0.00056 -0.00028 1.56407 A2 1.85195 0.00048 0.00039 0.00245 0.00284 1.85478 A3 1.91521 -0.00077 -0.00135 -0.00015 -0.00151 1.91370 A4 2.10981 0.00064 -0.00001 0.00099 0.00097 2.11078 A5 2.25762 0.00013 0.00132 -0.00076 0.00056 2.25818 A6 1.78477 0.00121 0.00245 -0.00000 0.00245 1.78722 A7 1.78235 0.00094 0.00183 0.00021 0.00204 1.78439 A8 1.96106 -0.00001 -0.00022 -0.00003 -0.00025 1.96081 A9 2.01353 -0.00126 -0.00264 -0.00005 -0.00270 2.01083 A10 2.11973 0.00067 0.00143 0.00009 0.00152 2.12125 A11 2.14989 0.00059 0.00121 -0.00003 0.00119 2.15108 A12 1.92890 -0.00012 -0.00028 0.00001 -0.00028 1.92863 A13 2.14623 -0.00003 -0.00054 0.00045 -0.00010 2.14613 A14 2.20793 0.00015 0.00084 -0.00040 0.00042 2.20835 A15 1.96922 -0.00019 -0.00104 0.00052 -0.00051 1.96871 A16 1.89839 0.00003 0.00081 -0.00092 -0.00011 1.89827 A17 1.85696 0.00007 0.00028 0.00029 0.00057 1.85753 A18 1.93101 -0.00003 -0.00018 -0.00099 -0.00117 1.92984 A19 1.91097 0.00015 0.00064 0.00031 0.00095 1.91192 A20 1.89459 -0.00002 -0.00049 0.00086 0.00038 1.89497 A21 1.91626 -0.00027 0.00053 -0.00023 0.00029 1.91655 A22 1.92567 0.00027 0.00043 -0.00047 -0.00004 1.92562 A23 1.87157 0.00019 -0.00008 0.00136 0.00128 1.87285 A24 1.90697 0.00020 0.00040 -0.00094 -0.00054 1.90643 A25 1.91567 0.00014 -0.00050 0.00037 -0.00014 1.91553 A26 1.92751 -0.00053 -0.00077 -0.00005 -0.00082 1.92669 A27 1.94733 0.00000 -0.00044 0.00082 0.00037 1.94771 A28 1.92701 0.00069 0.00222 -0.00206 0.00015 1.92716 A29 1.88549 -0.00038 -0.00069 -0.00036 -0.00104 1.88445 A30 1.91154 -0.00052 0.00055 -0.00134 -0.00080 1.91073 A31 1.90147 0.00017 -0.00077 0.00149 0.00072 1.90219 A32 1.88978 0.00003 -0.00093 0.00156 0.00063 1.89040 A33 1.92568 -0.00005 -0.00006 -0.00065 -0.00071 1.92497 A34 1.92533 0.00003 -0.00021 0.00071 0.00050 1.92583 A35 1.93063 0.00002 0.00007 0.00013 0.00019 1.93082 A36 1.89618 0.00001 0.00016 -0.00008 0.00008 1.89626 A37 1.89666 -0.00002 0.00007 -0.00049 -0.00042 1.89624 A38 1.88846 0.00001 -0.00002 0.00038 0.00036 1.88882 A39 1.98166 0.00004 -0.00029 0.00066 0.00036 1.98202 A40 2.14292 0.00002 -0.00148 0.00159 0.00009 2.14301 A41 2.15828 -0.00006 0.00174 -0.00218 -0.00045 2.15783 A42 1.92877 -0.00015 -0.00051 0.00035 -0.00017 1.92861 A43 2.10524 0.00008 0.00046 -0.00021 0.00025 2.10549 A44 2.24898 0.00006 -0.00000 -0.00015 -0.00015 2.24883 A45 1.98880 0.00012 0.00076 -0.00039 0.00037 1.98917 A46 2.08961 -0.00010 -0.00041 -0.00004 -0.00045 2.08916 A47 2.20469 -0.00002 -0.00036 0.00044 0.00008 2.20477 A48 2.11459 0.00005 0.00007 0.00025 0.00032 2.11491 A49 2.09403 -0.00002 -0.00036 0.00021 -0.00015 2.09388 A50 2.07457 -0.00002 0.00030 -0.00046 -0.00016 2.07440 A51 2.10881 -0.00000 -0.00022 0.00029 0.00007 2.10887 A52 2.09881 -0.00002 0.00028 -0.00059 -0.00031 2.09849 A53 2.07542 0.00003 -0.00005 0.00029 0.00024 2.07566 A54 2.08997 0.00009 -0.00016 0.00056 0.00040 2.09038 A55 2.09867 0.00004 -0.00015 0.00057 0.00042 2.09909 A56 2.09450 -0.00013 0.00031 -0.00113 -0.00082 2.09368 A57 2.09380 0.00013 -0.00016 0.00056 0.00039 2.09419 A58 2.09499 0.00004 -0.00025 0.00065 0.00040 2.09539 A59 2.09439 -0.00017 0.00041 -0.00121 -0.00079 2.09359 A60 2.08945 0.00012 -0.00029 0.00091 0.00061 2.09007 A61 2.09442 -0.00012 0.00033 -0.00111 -0.00078 2.09364 A62 2.09931 0.00000 -0.00004 0.00021 0.00016 2.09947 A63 2.10915 -0.00002 -0.00004 -0.00008 -0.00013 2.10902 A64 2.08359 -0.00003 0.00005 -0.00048 -0.00043 2.08316 A65 2.09042 0.00005 -0.00001 0.00057 0.00056 2.09098 A66 2.09975 0.00022 0.00056 -0.00013 0.00043 2.10018 A67 2.14149 -0.00015 -0.00017 -0.00020 -0.00038 2.14111 A68 2.04185 -0.00008 -0.00034 0.00031 -0.00003 2.04182 A69 2.09477 0.00003 0.00025 -0.00015 0.00011 2.09488 A70 2.08761 -0.00009 -0.00016 -0.00030 -0.00047 2.08714 A71 2.10080 0.00006 -0.00008 0.00045 0.00037 2.10117 A72 2.06900 0.00012 0.00023 0.00023 0.00046 2.06947 A73 2.07650 -0.00006 0.00009 -0.00029 -0.00020 2.07630 A74 2.13768 -0.00006 -0.00032 0.00006 -0.00026 2.13742 A75 2.06165 0.00002 0.00018 -0.00002 0.00017 2.06182 A76 2.10237 -0.00007 -0.00030 -0.00023 -0.00053 2.10184 A77 2.11916 0.00005 0.00012 0.00025 0.00037 2.11952 A78 2.08279 0.00002 -0.00009 0.00008 -0.00001 2.08277 A79 2.11862 0.00004 0.00011 0.00023 0.00034 2.11896 A80 2.08178 -0.00006 -0.00002 -0.00031 -0.00033 2.08145 A81 2.08280 0.00001 -0.00003 0.00012 0.00009 2.08288 A82 2.05275 -0.00007 -0.00027 0.00017 -0.00011 2.05264 A83 2.14763 0.00006 0.00031 -0.00029 0.00003 2.14766 A84 3.14527 -0.00034 -0.00304 -0.00589 -0.00893 3.13633 A85 3.14093 0.00006 0.00217 -0.00256 -0.00039 3.14054 D1 -0.00083 0.00015 0.00314 -0.00128 0.00186 0.00102 D2 3.11415 0.00001 0.00036 0.00151 0.00185 3.11600 D3 0.00985 -0.00019 -0.00318 0.00015 -0.00303 0.00681 D4 -3.11245 -0.00003 -0.00069 0.00068 -0.00002 -3.11246 D5 1.28497 -0.00021 -0.00781 -0.00098 -0.00879 1.27618 D6 -0.81782 -0.00045 -0.00891 0.00063 -0.00828 -0.82610 D7 -2.91782 -0.00008 -0.00817 0.00013 -0.00804 -2.92586 D8 0.00311 -0.00004 -0.00056 -0.00003 -0.00059 0.00252 D9 3.11232 -0.00000 -0.00202 0.00220 0.00019 3.11251 D10 -0.00456 0.00009 0.00053 0.00117 0.00170 -0.00286 D11 -3.13047 -0.00004 0.00029 -0.00213 -0.00184 -3.13231 D12 -3.11021 0.00003 0.00217 -0.00135 0.00083 -3.10937 D13 0.04706 -0.00009 0.00193 -0.00464 -0.00271 0.04435 D14 -1.56465 -0.00009 -0.00340 0.00131 -0.00209 -1.56674 D15 2.56901 0.00006 -0.00304 0.00288 -0.00016 2.56885 D16 0.53113 0.00003 -0.00303 0.00218 -0.00084 0.53029 D17 1.53751 -0.00006 -0.00522 0.00405 -0.00117 1.53634 D18 -0.61201 0.00009 -0.00487 0.00562 0.00075 -0.61126 D19 -2.64988 0.00006 -0.00485 0.00492 0.00007 -2.64981 D20 -0.00078 -0.00001 0.00044 -0.00114 -0.00069 -0.00148 D21 3.13315 0.00002 -0.00019 0.00053 0.00034 3.13349 D22 -0.00182 0.00005 -0.00014 0.00181 0.00167 -0.00015 D23 -3.13561 0.00003 0.00050 0.00011 0.00061 -3.13500 D24 0.00374 -0.00008 -0.00023 -0.00171 -0.00195 0.00179 D25 3.12897 0.00005 0.00001 0.00174 0.00175 3.13071 D26 -0.00849 -0.00007 -0.00218 0.00205 -0.00013 -0.00862 D27 -3.12320 0.00007 0.00072 -0.00083 -0.00013 -3.12333 D28 0.01650 -0.00008 -0.00035 -0.00196 -0.00231 0.01419 D29 -3.13844 -0.00006 -0.00059 -0.00113 -0.00172 -3.14016 D30 0.91412 0.00006 0.00617 0.00240 0.00857 0.92269 D31 3.02819 0.00035 0.00727 0.00109 0.00836 3.03655 D32 -1.13901 -0.00010 0.00626 0.00066 0.00692 -1.13210 D33 3.04540 -0.00005 0.00635 0.00085 0.00720 3.05260 D34 -1.12371 0.00023 0.00745 -0.00046 0.00699 -1.11672 D35 0.99227 -0.00021 0.00644 -0.00089 0.00555 0.99782 D36 -1.15035 -0.00000 0.00605 0.00150 0.00754 -1.14281 D37 0.96372 0.00028 0.00714 0.00019 0.00733 0.97105 D38 3.07970 -0.00016 0.00613 -0.00024 0.00589 3.08559 D39 -1.05710 -0.00010 -0.00532 0.00064 -0.00468 -1.06178 D40 1.07295 -0.00027 -0.00340 -0.00195 -0.00534 1.06761 D41 3.13644 -0.00007 -0.00367 -0.00145 -0.00512 3.13132 D42 3.11774 -0.00006 -0.00649 0.00182 -0.00467 3.11307 D43 -1.03540 -0.00023 -0.00456 -0.00077 -0.00533 -1.04073 D44 1.02809 -0.00003 -0.00483 -0.00027 -0.00511 1.02299 D45 1.00896 -0.00003 -0.00563 0.00200 -0.00364 1.00532 D46 3.13901 -0.00020 -0.00371 -0.00059 -0.00430 3.13471 D47 -1.08068 0.00000 -0.00398 -0.00009 -0.00408 -1.08476 D48 -0.00168 -0.00003 -0.01002 -0.00246 -0.01247 -0.01415 D49 -3.12774 -0.00014 -0.01324 -0.00069 -0.01392 3.14152 D50 2.07910 -0.00017 -0.00971 -0.00174 -0.01145 2.06765 D51 -1.04697 -0.00027 -0.01293 0.00004 -0.01290 -1.05986 D52 -2.10051 -0.00017 -0.01003 -0.00270 -0.01273 -2.11324 D53 1.05661 -0.00027 -0.01325 -0.00092 -0.01418 1.04244 D54 1.00922 0.00027 0.00224 -0.00411 -0.00187 1.00735 D55 3.10442 0.00027 0.00228 -0.00418 -0.00190 3.10252 D56 -1.09000 0.00032 0.00216 -0.00317 -0.00100 -1.09101 D57 -1.12972 -0.00024 -0.00064 -0.00111 -0.00176 -1.13148 D58 0.96548 -0.00024 -0.00061 -0.00118 -0.00179 0.96369 D59 3.05424 -0.00020 -0.00073 -0.00017 -0.00089 3.05335 D60 3.08940 -0.00008 0.00063 -0.00310 -0.00247 3.08694 D61 -1.09858 -0.00008 0.00067 -0.00317 -0.00250 -1.10108 D62 0.99018 -0.00003 0.00055 -0.00215 -0.00160 0.98858 D63 2.38827 -0.00014 -0.00413 -0.00358 -0.00770 2.38057 D64 -0.78263 -0.00029 -0.00724 -0.00045 -0.00770 -0.79033 D65 -1.74392 -0.00002 -0.00284 -0.00483 -0.00768 -1.75159 D66 1.36836 -0.00018 -0.00596 -0.00171 -0.00767 1.36069 D67 0.32741 -0.00010 -0.00401 -0.00289 -0.00690 0.32050 D68 -2.84350 -0.00025 -0.00713 0.00023 -0.00690 -2.85040 D69 -0.01680 0.00019 0.00270 0.00095 0.00365 -0.01314 D70 3.13918 0.00017 0.00295 0.00006 0.00302 -3.14098 D71 3.10347 0.00001 -0.00005 0.00037 0.00032 3.10379 D72 -0.02374 -0.00001 0.00021 -0.00052 -0.00031 -0.02405 D73 2.85985 -0.00001 -0.00069 0.00056 -0.00013 2.85972 D74 -0.28152 -0.00003 -0.00125 0.00045 -0.00081 -0.28232 D75 -0.29688 0.00001 -0.00095 0.00149 0.00054 -0.29634 D76 2.84494 -0.00001 -0.00151 0.00138 -0.00013 2.84480 D77 3.13207 -0.00003 -0.00083 -0.00014 -0.00097 3.13110 D78 -0.02837 -0.00003 -0.00050 -0.00081 -0.00130 -0.02967 D79 -0.00975 -0.00001 -0.00027 -0.00003 -0.00030 -0.01005 D80 3.11300 -0.00001 0.00006 -0.00069 -0.00063 3.11237 D81 -3.13521 0.00003 0.00074 0.00024 0.00098 -3.13423 D82 -0.00256 0.00002 0.00047 0.00062 0.00109 -0.00147 D83 0.00661 0.00001 0.00019 0.00012 0.00031 0.00692 D84 3.13925 -0.00000 -0.00008 0.00051 0.00043 3.13969 D85 0.00641 -0.00000 0.00016 -0.00019 -0.00004 0.00637 D86 3.13816 0.00000 0.00032 -0.00030 0.00003 3.13819 D87 -3.11659 0.00000 -0.00018 0.00047 0.00029 -3.11629 D88 0.01517 0.00001 -0.00001 0.00037 0.00036 0.01552 D89 3.13767 0.00002 0.00037 0.00024 0.00062 3.13828 D90 0.00017 0.00001 0.00005 0.00033 0.00037 0.00054 D91 0.00589 0.00001 0.00021 0.00034 0.00055 0.00644 D92 -3.13160 0.00000 -0.00012 0.00042 0.00030 -3.13130 D93 -3.14076 -0.00002 -0.00046 -0.00015 -0.00061 -3.14136 D94 0.00458 -0.00001 -0.00016 -0.00047 -0.00063 0.00395 D95 -0.00326 -0.00001 -0.00013 -0.00023 -0.00036 -0.00362 D96 -3.14111 -0.00000 0.00016 -0.00055 -0.00039 -3.14150 D97 -0.00019 0.00000 0.00001 0.00001 0.00002 -0.00017 D98 -3.13280 0.00001 0.00028 -0.00038 -0.00010 -3.13290 D99 3.13765 -0.00000 -0.00029 0.00032 0.00004 3.13769 D100 0.00504 0.00000 -0.00001 -0.00006 -0.00007 0.00497 D101 -3.12720 -0.00003 -0.00114 0.00049 -0.00066 -3.12785 D102 0.01641 -0.00009 -0.00168 -0.00053 -0.00220 0.01421 D103 -0.00027 0.00007 0.00190 -0.00119 0.00071 0.00044 D104 -3.13985 0.00001 0.00136 -0.00221 -0.00084 -3.14069 D105 -0.00967 -0.00014 -0.00075 -0.00177 -0.00253 -0.01220 D106 3.12771 0.00005 0.00095 -0.00011 0.00084 3.12854 D107 -3.13622 -0.00025 -0.00388 -0.00005 -0.00393 -3.14015 D108 0.00116 -0.00006 -0.00219 0.00162 -0.00057 0.00059 D109 3.14086 -0.00003 -0.00061 0.00039 -0.00022 3.14064 D110 -0.00094 -0.00002 -0.00036 0.00016 -0.00020 -0.00113 D111 -0.00276 0.00003 -0.00008 0.00142 0.00134 -0.00143 D112 3.13863 0.00004 0.00017 0.00119 0.00136 3.13999 D113 -3.14054 -0.00003 -0.00076 0.00030 -0.00046 -3.14100 D114 0.00045 0.00002 0.00025 -0.00012 0.00013 0.00059 D115 0.00126 -0.00003 -0.00101 0.00052 -0.00049 0.00077 D116 -3.14093 0.00001 -0.00000 0.00011 0.00011 -3.14083 D117 -0.00037 0.00004 0.00076 -0.00013 0.00063 0.00026 D118 3.14123 0.00009 0.00145 -0.00006 0.00140 -3.14056 D119 -3.14136 -0.00000 -0.00026 0.00029 0.00003 -3.14133 D120 0.00024 0.00004 0.00043 0.00036 0.00080 0.00104 D121 3.13660 0.00019 0.00253 0.00068 0.00321 3.13980 D122 -0.00084 0.00000 0.00086 -0.00096 -0.00010 -0.00095 D123 -0.00500 0.00015 0.00185 0.00060 0.00245 -0.00255 D124 3.14074 -0.00004 0.00018 -0.00104 -0.00086 3.13988 Item Value Threshold Converged? Maximum Force 0.001261 0.000002 NO RMS Force 0.000219 0.000001 NO Maximum Displacement 0.079831 0.000006 NO RMS Displacement 0.019426 0.000004 NO Predicted change in Energy=-3.437455D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976738 7.951687 6.688400 2 9 0 -1.998171 10.817809 2.791650 3 9 0 2.389380 9.354312 -0.039696 4 8 0 1.074377 8.420186 4.477391 5 7 0 1.116208 11.198048 5.101229 6 7 0 2.117635 10.920668 5.963871 7 7 0 2.710070 12.609673 4.579150 8 7 0 -0.492551 7.384080 6.487559 9 7 0 3.781926 4.247072 11.980050 10 6 0 3.046119 11.792589 5.610725 11 6 0 1.486761 12.201925 4.285603 12 6 0 -0.111407 10.433316 5.116235 13 6 0 -0.059927 9.193319 4.180840 14 6 0 -1.361917 8.345938 4.375748 15 6 0 -1.386133 7.125723 3.445602 16 6 0 -1.482513 7.890162 5.804274 17 6 0 -2.190518 7.253952 8.043048 18 6 0 -0.866958 7.024450 7.764789 19 6 0 2.995986 4.717869 11.263305 20 6 0 0.125126 6.437908 8.676340 21 6 0 -0.109117 6.369453 10.058094 22 6 0 0.825859 5.803767 10.909514 23 6 0 2.026464 5.298735 10.388763 24 6 0 2.276089 5.368572 9.011057 25 6 0 1.331312 5.933598 8.168515 26 6 0 0.066690 9.646746 2.730644 27 6 0 1.183852 9.287382 1.974637 28 6 0 1.300335 9.716822 0.661425 29 6 0 0.337855 10.503381 0.047558 30 6 0 -0.781372 10.868907 0.789046 31 6 0 -0.895792 10.439937 2.101755 32 1 0 3.998504 11.843220 6.121566 33 1 0 0.842348 12.602589 3.515639 34 1 0 0.888057 7.975404 5.328696 35 1 0 -2.218379 8.985650 4.145761 36 1 0 -2.740885 7.035529 8.946953 37 1 0 -1.022593 6.777272 10.478261 38 1 0 0.636786 5.758443 11.976551 39 1 0 3.204453 4.977975 8.608310 40 1 0 1.519989 5.980722 7.101887 41 1 0 1.955620 8.672463 2.420311 42 1 0 0.462331 10.820029 -0.981825 43 1 0 -1.566983 11.482049 0.361435 44 1 0 -0.937212 11.089718 4.837602 45 1 0 -0.259237 10.107136 6.147013 46 1 0 -0.508177 6.499280 3.619490 47 1 0 -2.283264 6.528020 3.626222 48 1 0 -1.389645 7.439525 2.398965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.935272 0.000000 3 F 8.719510 5.423002 0.000000 4 O 4.638921 4.246277 4.796446 0.000000 5 N 5.459870 3.895907 5.607980 2.847357 0.000000 6 N 5.940743 5.197444 6.210486 3.090376 1.350536 7 N 7.647585 5.345415 5.659854 4.498627 2.192179 8 N 2.556110 5.264706 7.402189 2.751282 4.365360 9 N 9.349078 12.689003 13.133825 9.001977 10.136088 10 C 7.224176 5.860226 6.189003 4.067593 2.082696 11 C 6.615194 4.036388 5.256599 3.808989 1.345484 12 C 4.103695 3.018511 5.831107 2.422168 1.446401 13 C 4.041942 2.885413 4.882412 1.404394 2.499870 14 C 2.848059 3.004053 5.880917 2.439543 3.847331 15 C 3.705129 3.799177 5.600751 2.965524 5.058325 16 C 1.737289 4.232366 7.161513 2.929032 4.264942 17 C 1.714656 6.349429 9.524585 4.973284 5.928290 18 C 2.543532 6.356204 8.771658 4.064953 5.333518 19 C 8.189064 11.572373 12.232023 7.965448 9.137695 20 C 3.983088 7.636851 9.465809 4.739375 6.035113 21 C 4.699101 8.726833 10.822071 6.062212 7.027607 22 C 6.073805 9.950652 11.616202 6.948353 7.932133 23 C 6.764826 10.216359 11.195185 6.752351 7.974238 24 C 6.297571 9.308303 9.890151 5.595586 7.114413 25 C 4.982240 7.990723 8.955195 4.457974 6.096634 26 C 5.272524 2.374608 3.627009 2.360298 3.021209 27 C 6.427608 3.624222 2.348471 2.650998 3.664805 28 C 7.598256 4.078012 1.344992 4.036573 4.683994 29 C 7.848469 3.617448 2.353026 4.950312 5.160232 30 C 6.937737 2.343851 3.610330 4.800409 4.722719 31 C 5.617743 1.354246 4.068999 3.688442 3.690491 32 H 8.007455 6.935411 6.837038 4.792806 3.124895 33 H 6.803141 3.431930 5.058163 4.297825 2.135844 34 H 4.097072 4.779768 5.742386 0.978400 3.238708 35 H 2.847666 2.288868 6.235816 3.357375 4.114255 36 H 2.448680 7.262577 10.604538 6.037424 6.855167 37 H 4.422779 8.738517 11.353859 6.565584 7.282184 38 H 6.769964 10.812150 12.664598 7.969552 8.780045 39 H 7.122931 9.747025 9.726493 5.783644 7.439738 40 H 4.927091 7.372449 7.946015 3.610752 5.602336 41 H 6.562336 4.513631 2.589343 2.252068 3.777634 42 H 8.881832 4.504797 2.597971 5.994738 6.129764 43 H 7.381149 2.555990 4.510097 5.769998 5.453973 44 H 4.175208 2.320665 6.153526 3.361941 2.073106 45 H 3.510538 3.845440 6.771801 2.722493 2.043429 46 H 4.197795 4.642747 5.471443 2.632556 5.187735 47 H 3.447415 4.379507 6.577271 3.946966 5.961646 48 H 4.602219 3.455041 4.888201 3.369415 5.263841 6 7 8 9 10 6 N 0.000000 7 N 2.263000 0.000000 8 N 4.426599 6.419161 0.000000 9 N 9.137896 11.218524 7.634096 0.000000 10 C 1.321757 1.358199 5.720662 9.901743 0.000000 11 C 2.203680 1.322464 5.654903 11.302742 2.086889 12 C 2.434055 3.603570 3.365062 10.026944 3.473055 13 C 3.302228 4.416221 2.963353 10.002643 4.295149 14 C 4.610710 5.899312 2.478046 10.054114 5.730214 15 C 5.746275 6.938121 3.180996 10.384231 6.790601 16 C 4.708556 6.430588 1.304998 8.895314 5.981213 17 C 6.027269 8.043513 2.306419 7.759600 7.344235 18 C 5.227965 7.357862 1.378706 6.862533 6.533553 19 C 8.205499 10.346025 6.487397 1.163217 9.055706 20 C 5.605597 7.845991 2.463235 5.393185 6.826624 21 C 6.514188 8.769663 3.731650 4.831006 7.690579 22 C 7.232616 9.483887 4.877426 3.508230 8.298957 23 C 7.155006 9.363158 5.090531 2.592264 8.126467 24 C 6.335315 8.500804 4.253902 3.512866 7.309117 25 C 5.509049 7.704186 2.873324 4.835047 6.618959 26 C 4.035221 4.379882 4.421178 11.336267 4.666531 27 C 4.410619 4.488924 5.176808 11.500565 4.792206 28 C 5.498469 5.069961 6.526865 12.813576 5.643771 29 C 6.192294 5.531654 7.203696 13.906380 6.320252 30 C 5.931757 5.439239 6.685842 13.780818 6.225068 31 C 4.922173 4.883388 5.360610 12.562377 5.448046 32 H 2.100866 2.150944 6.339358 9.595321 1.081923 33 H 3.232500 2.149300 6.151999 12.251613 3.146760 34 H 3.254211 5.035673 1.897025 8.155699 4.394050 35 H 5.084372 6.132779 3.320772 10.946865 6.143287 36 H 6.899152 8.936537 3.350390 7.715065 8.200576 37 H 6.885382 9.096658 4.071224 5.633887 8.087072 38 H 8.061873 10.293658 5.834992 3.489435 9.096128 39 H 6.594683 8.644152 4.894361 3.498045 7.446445 40 H 5.104442 7.191904 2.529255 5.649635 6.191158 41 H 4.199701 4.553175 4.918941 10.691496 4.593813 42 H 7.140928 6.259361 8.277031 14.907504 7.147277 43 H 6.728956 6.111778 7.448298 14.695166 6.995155 44 H 3.260238 3.959763 4.080666 10.959317 4.118092 45 H 2.518907 4.187800 2.754168 9.203024 3.748831 46 H 5.651520 6.972443 3.001488 9.663145 6.679607 47 H 6.642882 7.926409 3.482347 10.572402 7.749598 48 H 6.093269 6.949194 4.186222 11.346104 6.995754 11 12 13 14 15 11 C 0.000000 12 C 2.524296 0.000000 13 C 3.384514 1.554094 0.000000 14 C 4.794969 2.543471 1.565637 0.000000 15 C 5.892958 3.918688 2.564050 1.534498 0.000000 16 C 5.451078 2.970011 2.521410 1.504315 2.481328 17 C 7.219641 4.795550 4.818424 3.915112 4.669045 18 C 6.667157 4.382473 4.266144 3.671092 4.351457 19 C 10.342977 8.950346 8.917935 8.921471 9.279935 20 C 7.372687 5.356639 5.275988 4.934264 5.487951 21 C 8.359798 6.398200 6.520641 6.145328 6.777002 22 C 9.233061 7.474842 7.586088 7.344324 7.896230 23 C 9.230053 7.663809 7.619654 7.544728 7.949289 24 C 8.345518 6.820660 6.589131 6.601960 6.890118 25 C 7.375168 5.625416 5.335061 5.240033 5.577775 26 C 3.311109 2.518225 1.524695 2.537594 2.996234 27 C 3.731873 3.586153 2.534396 3.623891 3.666242 28 C 4.398313 4.727760 3.809285 4.771070 4.656453 29 C 4.708085 5.089031 4.354138 5.126111 5.091897 30 C 4.375760 4.400359 3.851278 4.423442 4.629736 31 C 3.681081 3.114867 2.564239 3.126203 3.609761 32 H 3.131818 4.459808 5.221040 6.634227 7.642636 33 H 1.081038 2.859598 3.588832 4.870076 5.913298 34 H 4.394312 2.661841 1.923425 2.471394 3.072449 35 H 4.908365 2.734390 2.168703 1.093459 2.154573 36 H 8.142041 5.756172 5.878727 4.951226 5.666423 37 H 8.606552 6.553491 6.813334 6.310033 7.050664 38 H 10.069340 8.335356 8.547332 8.274186 8.873485 39 H 8.591957 7.276693 6.930209 7.078806 7.234629 40 H 6.829051 5.140998 4.620544 4.618599 4.808845 41 H 4.019483 3.826383 2.726386 3.864764 3.822426 42 H 5.541200 6.137187 5.438019 6.176779 6.055314 43 H 5.024208 5.081994 4.700782 5.098230 5.340634 44 H 2.723482 1.091080 2.190273 2.814607 4.225216 45 H 3.301742 1.091215 2.177298 2.730404 4.178079 46 H 6.078129 4.227802 2.788169 2.170470 1.092462 47 H 6.844055 4.710461 3.514918 2.171520 1.093031 48 H 5.874825 4.240310 2.831787 2.174862 1.092673 16 17 18 19 20 16 C 0.000000 17 C 2.432723 0.000000 18 C 2.229795 1.371828 0.000000 19 C 7.740892 6.610719 5.699321 0.000000 20 C 3.597541 2.535586 1.469417 4.229984 0.000000 21 C 4.721626 3.029024 2.502517 3.717785 1.403140 22 C 5.978720 4.406608 3.774253 2.452304 2.424918 23 C 6.328187 5.206553 4.270272 1.429056 2.800928 24 C 5.546977 4.943913 3.764818 2.452405 2.425315 25 C 4.163578 3.763292 2.487034 3.718449 1.402533 26 C 3.864300 6.248367 5.752456 10.280122 6.756578 27 C 4.871123 7.235110 6.546185 10.509216 7.358887 28 C 6.126160 8.528783 7.899608 11.843337 8.739065 29 C 6.578939 8.993293 8.550450 12.896930 9.540923 30 C 5.875120 8.226429 7.965436 12.720605 9.092024 31 C 4.533679 6.864822 6.613346 11.481376 7.764256 32 H 6.765271 7.940874 7.042261 8.843819 7.123716 33 H 5.731474 7.635681 7.217523 11.262028 8.071588 34 H 2.419306 4.167232 3.149434 7.090449 3.762004 35 H 2.119495 4.264786 4.332437 9.801173 5.701679 36 H 3.491465 1.080582 2.215680 6.606718 2.940137 37 H 4.826614 2.742542 2.729148 4.583275 2.163180 38 H 6.865322 5.069777 4.647898 2.675320 3.408058 39 H 6.189596 5.882628 4.634218 2.675838 3.408561 40 H 3.787450 4.034199 2.688182 4.592468 2.152571 41 H 4.887122 7.128661 6.264690 9.742675 6.890707 42 H 7.643146 10.059962 9.626873 13.913985 10.611166 43 H 6.521755 8.790493 8.670056 13.617106 9.871384 44 H 3.386586 5.153519 5.009967 9.867125 6.124035 45 H 2.555161 3.932614 3.534046 8.112775 4.473082 46 H 2.767158 4.792459 4.193808 8.595376 5.096721 47 H 2.690826 4.477045 4.402284 9.458973 5.595726 48 H 3.436252 5.703639 5.407177 10.257568 6.534769 21 22 23 24 25 21 C 0.000000 22 C 1.385314 0.000000 23 C 2.411739 1.402744 0.000000 24 C 2.790565 2.428312 1.401879 0.000000 25 C 2.415639 2.790236 2.411595 1.386266 0.000000 26 C 8.028890 9.068557 9.021791 7.913773 6.705011 27 C 8.690705 9.596653 9.349696 8.127807 7.045121 28 C 10.074167 10.980003 10.708309 9.464446 8.406554 29 C 10.839741 11.845109 11.699585 10.510344 9.371223 30 C 10.325322 11.430779 11.448377 10.353898 9.125638 31 C 8.971679 10.101226 10.180670 9.138819 7.878620 32 H 7.894994 8.334573 8.057803 7.296365 6.799084 33 H 9.086308 10.044582 10.098923 9.197077 8.146396 34 H 5.093195 5.988772 5.836506 4.720379 3.525622 35 H 6.800673 8.070943 8.401614 7.546827 6.172348 36 H 2.933342 4.253298 5.274741 5.287048 4.289873 37 H 1.085033 2.133182 3.389813 3.875361 3.404054 38 H 2.147133 1.084606 2.159538 3.410787 3.874814 39 H 3.875285 3.411038 2.158833 1.084727 2.148324 40 H 3.397684 3.874423 3.394876 2.142742 1.084212 41 H 8.240311 9.031741 8.653513 7.379453 6.397889 42 H 11.916963 12.911196 12.736620 11.526742 10.409662 43 H 11.058445 12.215995 12.316393 11.267642 10.006793 44 H 7.086620 8.241226 8.551857 7.776538 6.544215 45 H 5.411965 6.509826 6.807172 6.089714 4.902523 46 H 6.452265 7.443644 7.327262 6.172489 4.939366 47 H 6.791247 7.952203 8.112760 7.150417 5.835317 48 H 7.838818 8.945032 8.949283 7.838763 6.554321 26 27 28 29 30 26 C 0.000000 27 C 1.395972 0.000000 28 C 2.410075 1.386548 0.000000 29 C 2.829542 2.430638 1.386318 0.000000 30 C 2.445954 2.787284 2.382665 1.391432 0.000000 31 C 1.396791 2.381063 2.724045 2.397006 1.385753 32 H 5.637554 5.625975 6.450956 7.217278 7.227190 33 H 3.155134 3.671771 4.084598 4.085189 3.616135 34 H 3.196546 3.613654 4.998594 5.880801 5.636291 35 H 2.767877 4.047221 5.005653 5.062915 4.108428 36 H 7.303659 8.311894 9.600561 10.035132 9.224203 37 H 8.333426 9.136775 10.507484 11.159493 10.520483 38 H 10.046427 10.620309 12.005879 12.841522 12.380964 39 H 8.135720 8.164523 9.446445 10.584611 10.570278 40 H 5.887238 6.110293 7.448909 8.462591 8.309186 41 H 2.147927 1.082763 2.147968 3.405787 3.869950 42 H 3.913509 3.407385 2.149322 1.084154 2.164525 43 H 3.413264 3.871185 3.380463 2.164420 1.084425 44 H 2.743950 3.992981 4.932740 4.991404 4.057567 45 H 3.462624 4.490348 5.716318 6.141408 5.436978 46 H 3.320702 3.652672 4.730058 5.432062 5.213414 47 H 4.006345 4.728922 5.639208 5.956560 5.398940 48 H 2.665098 3.196485 3.929519 4.230909 3.836990 31 32 33 34 35 31 C 0.000000 32 H 6.487081 0.000000 33 H 3.114043 4.162790 0.000000 34 H 4.434996 5.026283 4.969920 0.000000 35 H 2.835868 7.121738 4.779890 3.474173 0.000000 36 H 7.864547 8.747346 8.563345 5.210026 5.208400 37 H 9.143142 8.357993 9.267709 5.621754 6.812297 38 H 11.035251 9.088812 10.884467 7.012276 8.938014 39 H 9.432937 7.344795 9.468346 5.010603 8.085970 40 H 7.121932 6.439950 7.561051 2.742681 5.634152 41 H 3.369865 5.284540 4.229066 3.175577 4.527420 42 H 3.390787 8.000601 4.852743 6.935115 6.069868 43 H 2.136635 8.017743 4.124256 6.557245 4.580114 44 H 2.812257 5.155349 2.683878 3.643039 2.558737 45 H 4.108537 4.598151 3.790106 2.555427 3.016783 46 H 4.240582 7.424840 6.251806 2.655145 3.063297 47 H 4.421784 8.598762 6.832428 3.879513 2.512783 48 H 3.055273 7.891922 5.734630 3.749456 2.475600 36 37 38 39 40 36 H 0.000000 37 H 2.316059 0.000000 38 H 4.713605 2.456913 0.000000 39 H 6.300417 4.960051 4.306633 0.000000 40 H 4.761506 4.301060 4.959012 2.472293 0.000000 41 H 8.205716 8.797276 10.077329 7.314381 5.417785 42 H 11.097913 12.242649 13.912929 11.559391 9.480714 43 H 9.739646 11.170562 13.134960 11.536053 9.231884 44 H 6.047847 7.100811 9.047903 8.290057 6.104643 45 H 4.840766 5.516377 7.327858 6.660588 4.593988 46 H 5.801242 6.883650 8.467599 6.402055 4.063181 47 H 5.364435 6.971503 8.879579 7.572244 5.181169 48 H 6.698150 8.114698 9.932905 8.106845 5.719401 41 42 43 44 45 41 H 0.000000 42 H 4.291443 0.000000 43 H 4.953935 2.522049 0.000000 44 H 4.478269 5.991426 4.537247 0.000000 45 H 4.566419 7.200640 6.088801 1.771913 0.000000 46 H 3.497292 6.386146 6.046815 4.768646 4.412139 47 H 4.901122 6.869770 5.976144 4.907993 4.822982 48 H 3.565304 5.127120 4.530450 4.413111 4.737282 46 47 48 46 H 0.000000 47 H 1.775333 0.000000 48 H 1.775029 1.770751 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2292386 0.0725262 0.0656032 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.3825055810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.002771 0.004719 -0.006960 Rot= 1.000000 -0.000212 0.000077 0.000134 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 3.55D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3099 766. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1517. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3114 1483. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20978326 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 0.000104541 -0.000033127 0.000027161 2 9 -0.000051415 0.000139776 0.000038193 3 9 -0.000101051 0.000036356 0.000052121 4 8 -0.000078801 0.000165449 -0.000188300 5 7 -0.000208928 -0.000291113 -0.000016150 6 7 -0.000001290 0.000224804 -0.000155714 7 7 -0.000147447 -0.000068665 0.000205572 8 7 -0.000094338 -0.000216948 0.000145431 9 7 0.000074459 -0.000072627 -0.000189947 10 6 0.000388550 -0.000027263 0.000032555 11 6 -0.000032215 0.000137251 -0.000090238 12 6 0.000045214 0.000199348 0.000035063 13 6 0.000229175 -0.000201833 0.000142009 14 6 0.000034235 -0.000043402 0.000095729 15 6 -0.000068622 -0.000002071 -0.000004704 16 6 -0.000183163 0.000025421 -0.000028155 17 6 -0.000020893 -0.000030465 0.000128582 18 6 -0.000075692 0.000076916 -0.000030373 19 6 -0.000210375 0.000154768 0.000361678 20 6 -0.000026418 0.000015778 -0.000007160 21 6 0.000030879 -0.000034011 0.000104201 22 6 -0.000128699 0.000050806 0.000022999 23 6 0.000206846 -0.000112147 -0.000218357 24 6 -0.000096347 0.000048991 -0.000065555 25 6 0.000110402 -0.000042577 -0.000043262 26 6 0.000078854 0.000054661 -0.000046494 27 6 -0.000013134 0.000007951 0.000049297 28 6 0.000144815 -0.000052934 -0.000156209 29 6 -0.000032044 0.000034609 0.000041452 30 6 -0.000010056 0.000004442 0.000037018 31 6 0.000083961 -0.000094345 -0.000126666 32 1 0.000021557 0.000003222 0.000020468 33 1 -0.000002934 -0.000035211 -0.000019239 34 1 0.000052600 0.000060748 -0.000141005 35 1 0.000025560 -0.000086884 0.000000410 36 1 -0.000016543 -0.000005073 0.000014071 37 1 0.000005619 -0.000007037 0.000019468 38 1 -0.000014391 -0.000001861 0.000021736 39 1 0.000024424 -0.000011873 -0.000025424 40 1 0.000009337 -0.000009337 0.000003446 41 1 -0.000018508 0.000004057 0.000027750 42 1 0.000015263 -0.000006315 -0.000004868 43 1 -0.000009901 0.000000751 0.000008163 44 1 -0.000031563 -0.000002179 -0.000047959 45 1 -0.000058238 0.000033115 -0.000013833 46 1 0.000017018 0.000012147 0.000008190 47 1 0.000025252 0.000018216 0.000005506 48 1 0.000004448 -0.000020285 -0.000028656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388550 RMS 0.000100530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000508774 RMS 0.000091517 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= -3.05D-05 DEPred=-3.44D-05 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 5.03D-02 DXNew= 1.7838D-01 1.5091D-01 Trust test= 8.88D-01 RLast= 5.03D-02 DXMaxT set to 1.51D-01 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00239 0.00311 0.00605 0.00715 0.00763 Eigenvalues --- 0.01075 0.01168 0.01293 0.01483 0.01633 Eigenvalues --- 0.01704 0.01744 0.01791 0.01960 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 0.02226 0.02230 0.02243 0.02248 Eigenvalues --- 0.02259 0.02263 0.02264 0.02376 0.02459 Eigenvalues --- 0.02494 0.02524 0.03253 0.04171 0.04495 Eigenvalues --- 0.05025 0.05390 0.05523 0.05583 0.05612 Eigenvalues --- 0.05907 0.06824 0.07311 0.09601 0.12718 Eigenvalues --- 0.15650 0.15852 0.15990 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16040 0.16147 0.16734 Eigenvalues --- 0.18074 0.18733 0.20686 0.21895 0.21975 Eigenvalues --- 0.22358 0.22843 0.23223 0.23531 0.23639 Eigenvalues --- 0.23815 0.24077 0.24543 0.24911 0.24969 Eigenvalues --- 0.24990 0.24999 0.24999 0.25169 0.25378 Eigenvalues --- 0.26072 0.27248 0.28441 0.29047 0.29440 Eigenvalues --- 0.30332 0.31430 0.33307 0.34392 0.34444 Eigenvalues --- 0.34518 0.34578 0.34606 0.34750 0.35326 Eigenvalues --- 0.35414 0.35418 0.35448 0.35484 0.35496 Eigenvalues --- 0.35632 0.35738 0.35817 0.35858 0.35963 Eigenvalues --- 0.37300 0.38547 0.40955 0.41606 0.42346 Eigenvalues --- 0.42877 0.43030 0.44404 0.45361 0.46007 Eigenvalues --- 0.46610 0.46632 0.46874 0.46920 0.47438 Eigenvalues --- 0.47634 0.47995 0.48209 0.49344 0.51974 Eigenvalues --- 0.52203 0.53503 0.54148 0.56359 0.59290 Eigenvalues --- 0.63055 0.64134 1.25939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.61656630D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67696 0.14296 2.79267 -0.84033 -0.56824 RFO-DIIS coefs: -0.44306 -0.76097 Iteration 1 RMS(Cart)= 0.00654887 RMS(Int)= 0.00001618 Iteration 2 RMS(Cart)= 0.00001941 RMS(Int)= 0.00000843 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28300 0.00003 0.00040 -0.00070 -0.00029 3.28271 R2 3.24023 -0.00001 -0.00014 0.00034 0.00020 3.24043 R3 2.55915 0.00010 -0.00011 0.00037 0.00025 2.55941 R4 2.54167 -0.00012 0.00010 -0.00058 -0.00048 2.54118 R5 2.65392 -0.00022 0.00005 -0.00100 -0.00095 2.65297 R6 1.84891 -0.00016 -0.00020 0.00025 0.00005 1.84896 R7 2.55214 0.00009 0.00016 -0.00012 0.00004 2.55218 R8 2.54260 0.00007 -0.00009 0.00021 0.00012 2.54271 R9 2.73330 -0.00002 0.00030 -0.00093 -0.00063 2.73267 R10 2.49776 0.00005 -0.00004 0.00010 0.00006 2.49782 R11 2.56662 -0.00004 0.00013 -0.00025 -0.00013 2.56650 R12 2.49910 0.00009 0.00022 -0.00042 -0.00020 2.49890 R13 2.46609 0.00009 -0.00002 0.00012 0.00010 2.46619 R14 2.60538 0.00005 0.00016 -0.00020 -0.00004 2.60534 R15 2.19816 -0.00004 0.00011 -0.00024 -0.00013 2.19803 R16 2.04454 0.00003 0.00004 0.00000 0.00004 2.04458 R17 2.04287 0.00000 -0.00006 0.00014 0.00007 2.04294 R18 2.93681 0.00011 0.00028 -0.00058 -0.00030 2.93652 R19 2.06184 0.00004 -0.00015 0.00027 0.00011 2.06195 R20 2.06210 -0.00002 -0.00017 0.00033 0.00016 2.06226 R21 2.95863 0.00043 0.00042 -0.00111 -0.00069 2.95793 R22 2.88126 0.00012 0.00008 -0.00013 -0.00005 2.88120 R23 2.89978 0.00001 -0.00007 -0.00004 -0.00011 2.89967 R24 2.84274 0.00032 0.00029 -0.00019 0.00010 2.84285 R25 2.06634 -0.00007 -0.00017 0.00031 0.00014 2.06648 R26 2.06445 0.00001 0.00001 -0.00001 0.00000 2.06446 R27 2.06553 -0.00003 -0.00011 0.00012 0.00001 2.06554 R28 2.06485 0.00002 0.00006 0.00001 0.00007 2.06492 R29 2.59238 -0.00005 -0.00004 -0.00002 -0.00006 2.59232 R30 2.04200 0.00002 0.00005 -0.00005 0.00000 2.04201 R31 2.77680 -0.00001 0.00003 -0.00011 -0.00009 2.77671 R32 2.70052 -0.00002 -0.00025 0.00039 0.00014 2.70067 R33 2.65155 0.00008 0.00024 -0.00034 -0.00010 2.65145 R34 2.65040 0.00008 0.00034 -0.00047 -0.00013 2.65027 R35 2.61786 -0.00010 -0.00008 -0.00005 -0.00013 2.61773 R36 2.05041 0.00000 -0.00005 0.00012 0.00007 2.05048 R37 2.65080 0.00010 0.00028 -0.00034 -0.00006 2.65075 R38 2.04961 0.00002 0.00001 0.00005 0.00005 2.04966 R39 2.64917 0.00005 0.00019 -0.00026 -0.00007 2.64910 R40 2.61966 -0.00008 -0.00012 0.00006 -0.00006 2.61961 R41 2.04984 0.00003 0.00004 0.00001 0.00005 2.04989 R42 2.04886 -0.00000 -0.00002 0.00005 0.00004 2.04890 R43 2.63801 -0.00001 0.00012 -0.00024 -0.00012 2.63788 R44 2.63955 0.00004 -0.00006 0.00009 0.00003 2.63958 R45 2.62020 0.00007 0.00003 0.00010 0.00012 2.62032 R46 2.04613 -0.00000 0.00002 -0.00002 0.00000 2.04613 R47 2.61976 0.00001 0.00011 -0.00011 0.00000 2.61976 R48 2.62942 -0.00001 -0.00010 0.00017 0.00007 2.62949 R49 2.04875 0.00000 0.00004 -0.00006 -0.00002 2.04873 R50 2.61869 -0.00005 0.00006 -0.00018 -0.00012 2.61858 R51 2.04927 0.00000 -0.00003 0.00006 0.00003 2.04930 A1 1.56407 0.00017 0.00015 0.00008 0.00024 1.56431 A2 1.85478 0.00005 -0.00069 -0.00111 -0.00180 1.85298 A3 1.91370 -0.00015 -0.00014 -0.00023 -0.00037 1.91333 A4 2.11078 0.00017 -0.00032 0.00094 0.00062 2.11140 A5 2.25818 -0.00002 0.00044 -0.00064 -0.00021 2.25797 A6 1.78722 0.00024 0.00034 0.00030 0.00064 1.78786 A7 1.78439 0.00019 0.00022 0.00041 0.00063 1.78503 A8 1.96081 0.00008 -0.00009 0.00028 0.00020 1.96101 A9 2.01083 -0.00024 -0.00037 -0.00041 -0.00078 2.01005 A10 2.12125 0.00012 0.00018 0.00021 0.00039 2.12164 A11 2.15108 0.00012 0.00018 0.00020 0.00038 2.15146 A12 1.92863 -0.00003 -0.00005 -0.00007 -0.00012 1.92850 A13 2.14613 -0.00000 -0.00021 0.00019 -0.00004 2.14610 A14 2.20835 0.00004 0.00028 -0.00010 0.00017 2.20852 A15 1.96871 0.00004 -0.00036 0.00002 -0.00033 1.96838 A16 1.89827 -0.00002 0.00046 -0.00030 0.00016 1.89844 A17 1.85753 0.00003 -0.00001 0.00046 0.00045 1.85798 A18 1.92984 -0.00003 0.00022 -0.00079 -0.00058 1.92926 A19 1.91192 -0.00001 0.00000 0.00025 0.00025 1.91217 A20 1.89497 -0.00000 -0.00033 0.00043 0.00010 1.89507 A21 1.91655 0.00009 0.00021 0.00033 0.00053 1.91708 A22 1.92562 0.00012 -0.00020 -0.00068 -0.00090 1.92473 A23 1.87285 -0.00017 -0.00027 0.00035 0.00009 1.87294 A24 1.90643 -0.00005 0.00017 -0.00017 -0.00001 1.90642 A25 1.91553 -0.00005 -0.00015 0.00016 0.00002 1.91555 A26 1.92669 0.00005 0.00026 0.00001 0.00027 1.92696 A27 1.94771 -0.00015 -0.00030 -0.00028 -0.00060 1.94710 A28 1.92716 0.00051 0.00023 -0.00114 -0.00093 1.92624 A29 1.88445 -0.00013 0.00032 -0.00007 0.00025 1.88470 A30 1.91073 -0.00020 0.00058 -0.00047 0.00007 1.91080 A31 1.90219 0.00011 -0.00031 0.00081 0.00049 1.90268 A32 1.89040 -0.00014 -0.00047 0.00124 0.00078 1.89118 A33 1.92497 -0.00004 0.00014 -0.00082 -0.00069 1.92428 A34 1.92583 -0.00001 -0.00022 0.00061 0.00039 1.92621 A35 1.93082 0.00005 0.00001 0.00010 0.00010 1.93092 A36 1.89626 0.00002 0.00005 0.00009 0.00014 1.89640 A37 1.89624 -0.00001 0.00017 -0.00031 -0.00016 1.89608 A38 1.88882 -0.00001 -0.00010 0.00034 0.00023 1.88905 A39 1.98202 -0.00020 -0.00013 -0.00008 -0.00024 1.98178 A40 2.14301 -0.00014 -0.00056 0.00152 0.00090 2.14391 A41 2.15783 0.00034 0.00083 -0.00141 -0.00064 2.15719 A42 1.92861 -0.00013 -0.00016 -0.00005 -0.00022 1.92839 A43 2.10549 0.00006 0.00014 0.00000 0.00014 2.10564 A44 2.24883 0.00007 0.00003 0.00003 0.00006 2.24889 A45 1.98917 0.00007 0.00026 -0.00023 0.00002 1.98919 A46 2.08916 -0.00005 -0.00008 0.00007 -0.00001 2.08916 A47 2.20477 -0.00002 -0.00018 0.00017 -0.00000 2.20476 A48 2.11491 0.00001 -0.00005 -0.00006 -0.00011 2.11479 A49 2.09388 -0.00004 -0.00013 0.00024 0.00011 2.09399 A50 2.07440 0.00003 0.00019 -0.00018 0.00000 2.07440 A51 2.10887 -0.00001 -0.00011 0.00017 0.00005 2.10893 A52 2.09849 0.00003 0.00020 -0.00032 -0.00012 2.09838 A53 2.07566 -0.00002 -0.00008 0.00014 0.00006 2.07572 A54 2.09038 -0.00002 -0.00018 0.00027 0.00009 2.09046 A55 2.09909 0.00000 -0.00018 0.00035 0.00017 2.09926 A56 2.09368 0.00002 0.00036 -0.00062 -0.00026 2.09342 A57 2.09419 -0.00010 -0.00019 0.00005 -0.00014 2.09405 A58 2.09539 0.00008 -0.00021 0.00061 0.00040 2.09579 A59 2.09359 0.00003 0.00040 -0.00066 -0.00025 2.09334 A60 2.09007 0.00000 -0.00029 0.00056 0.00026 2.09033 A61 2.09364 0.00001 0.00036 -0.00064 -0.00028 2.09336 A62 2.09947 -0.00001 -0.00006 0.00008 0.00002 2.09949 A63 2.10902 -0.00003 0.00001 -0.00016 -0.00015 2.10887 A64 2.08316 0.00003 0.00013 -0.00010 0.00003 2.08319 A65 2.09098 0.00000 -0.00014 0.00025 0.00012 2.09109 A66 2.10018 -0.00009 0.00016 -0.00014 0.00000 2.10018 A67 2.14111 0.00012 0.00002 -0.00018 -0.00018 2.14093 A68 2.04182 -0.00003 -0.00012 0.00031 0.00017 2.04199 A69 2.09488 0.00003 0.00008 -0.00014 -0.00006 2.09482 A70 2.08714 -0.00005 0.00007 -0.00038 -0.00032 2.08682 A71 2.10117 0.00002 -0.00013 0.00052 0.00038 2.10154 A72 2.06947 0.00003 -0.00002 0.00023 0.00021 2.06968 A73 2.07630 0.00001 0.00010 -0.00018 -0.00008 2.07622 A74 2.13742 -0.00004 -0.00007 -0.00006 -0.00013 2.13729 A75 2.06182 0.00002 0.00005 0.00010 0.00015 2.06197 A76 2.10184 -0.00003 0.00000 -0.00025 -0.00025 2.10159 A77 2.11952 0.00001 -0.00005 0.00015 0.00010 2.11962 A78 2.08277 0.00001 -0.00004 -0.00001 -0.00005 2.08272 A79 2.11896 0.00001 -0.00004 0.00018 0.00014 2.11911 A80 2.08145 -0.00002 0.00008 -0.00017 -0.00009 2.08136 A81 2.08288 0.00006 -0.00006 -0.00003 -0.00009 2.08280 A82 2.05264 -0.00008 -0.00007 0.00023 0.00016 2.05280 A83 2.14766 0.00002 0.00013 -0.00021 -0.00008 2.14758 A84 3.13633 0.00045 0.00169 0.01294 0.01463 3.15097 A85 3.14054 0.00009 0.00067 0.00407 0.00474 3.14528 D1 0.00102 0.00002 0.00022 0.00131 0.00152 0.00255 D2 3.11600 -0.00002 0.00025 0.00235 0.00258 3.11857 D3 0.00681 -0.00002 0.00003 -0.00112 -0.00110 0.00571 D4 -3.11246 0.00000 -0.00012 -0.00044 -0.00056 -3.11302 D5 1.27618 0.00006 -0.00056 0.00004 -0.00052 1.27566 D6 -0.82610 -0.00001 -0.00076 0.00047 -0.00028 -0.82638 D7 -2.92586 -0.00005 -0.00078 0.00063 -0.00015 -2.92601 D8 0.00252 -0.00002 0.00003 -0.00051 -0.00049 0.00204 D9 3.11251 0.00000 -0.00098 0.00161 0.00066 3.11318 D10 -0.00286 -0.00002 -0.00032 -0.00014 -0.00047 -0.00332 D11 -3.13231 0.00000 0.00055 -0.00169 -0.00115 -3.13347 D12 -3.10937 -0.00005 0.00075 -0.00253 -0.00176 -3.11113 D13 0.04435 -0.00003 0.00162 -0.00408 -0.00245 0.04190 D14 -1.56674 -0.00000 -0.00103 0.00116 0.00013 -1.56661 D15 2.56885 0.00003 -0.00139 0.00237 0.00098 2.56983 D16 0.53029 0.00003 -0.00124 0.00178 0.00054 0.53083 D17 1.53634 0.00003 -0.00223 0.00376 0.00153 1.53787 D18 -0.61126 0.00006 -0.00259 0.00497 0.00238 -0.60888 D19 -2.64981 0.00005 -0.00244 0.00438 0.00194 -2.64787 D20 -0.00148 0.00006 0.00028 0.00103 0.00131 -0.00017 D21 3.13349 -0.00001 -0.00020 -0.00015 -0.00035 3.13314 D22 -0.00015 -0.00007 -0.00046 -0.00111 -0.00158 -0.00173 D23 -3.13500 0.00000 0.00002 0.00009 0.00011 -3.13488 D24 0.00179 0.00005 0.00046 0.00071 0.00117 0.00296 D25 3.13071 0.00003 -0.00045 0.00233 0.00188 3.13260 D26 -0.00862 -0.00002 -0.00040 -0.00111 -0.00150 -0.01012 D27 -3.12333 0.00003 -0.00034 -0.00222 -0.00259 -3.12592 D28 0.01419 0.00001 0.00042 0.00022 0.00063 0.01482 D29 -3.14016 -0.00001 0.00017 0.00120 0.00137 -3.13878 D30 0.92269 -0.00009 0.00019 0.00129 0.00147 0.92416 D31 3.03655 0.00009 0.00014 0.00055 0.00070 3.03724 D32 -1.13210 0.00009 0.00048 0.00056 0.00104 -1.13106 D33 3.05260 -0.00011 0.00069 0.00034 0.00103 3.05363 D34 -1.11672 0.00007 0.00065 -0.00040 0.00025 -1.11647 D35 0.99782 0.00007 0.00098 -0.00039 0.00059 0.99841 D36 -1.14281 -0.00014 0.00042 0.00053 0.00095 -1.14186 D37 0.97105 0.00004 0.00037 -0.00020 0.00017 0.97122 D38 3.08559 0.00004 0.00071 -0.00019 0.00051 3.08611 D39 -1.06178 0.00010 0.00244 0.00121 0.00364 -1.05814 D40 1.06761 0.00010 0.00304 -0.00039 0.00267 1.07028 D41 3.13132 0.00014 0.00281 0.00042 0.00323 3.13456 D42 3.11307 -0.00006 0.00223 0.00133 0.00355 3.11662 D43 -1.04073 -0.00006 0.00284 -0.00027 0.00258 -1.03815 D44 1.02299 -0.00002 0.00260 0.00055 0.00314 1.02613 D45 1.00532 0.00001 0.00214 0.00123 0.00336 1.00869 D46 3.13471 0.00000 0.00275 -0.00037 0.00239 3.13710 D47 -1.08476 0.00005 0.00251 0.00045 0.00296 -1.08180 D48 -0.01415 0.00008 0.00033 -0.00156 -0.00122 -0.01537 D49 3.14152 0.00009 -0.00027 -0.00062 -0.00090 3.14062 D50 2.06765 0.00006 0.00034 -0.00086 -0.00052 2.06713 D51 -1.05986 0.00007 -0.00027 0.00007 -0.00020 -1.06006 D52 -2.11324 -0.00000 0.00062 -0.00096 -0.00035 -2.11358 D53 1.04244 0.00001 0.00001 -0.00003 -0.00002 1.04241 D54 1.00735 0.00020 0.00090 -0.00244 -0.00153 1.00582 D55 3.10252 0.00018 0.00092 -0.00246 -0.00154 3.10097 D56 -1.09101 0.00020 0.00063 -0.00158 -0.00095 -1.09195 D57 -1.13148 -0.00021 0.00046 -0.00047 -0.00000 -1.13148 D58 0.96369 -0.00022 0.00048 -0.00049 -0.00002 0.96367 D59 3.05335 -0.00021 0.00019 0.00039 0.00058 3.05393 D60 3.08694 0.00001 0.00090 -0.00217 -0.00127 3.08566 D61 -1.10108 0.00000 0.00092 -0.00220 -0.00129 -1.10237 D62 0.98858 0.00002 0.00063 -0.00131 -0.00069 0.98789 D63 2.38057 -0.00002 0.00144 -0.00034 0.00109 2.38166 D64 -0.79033 -0.00008 0.00143 0.00084 0.00227 -0.78807 D65 -1.75159 -0.00001 0.00154 -0.00178 -0.00023 -1.75183 D66 1.36069 -0.00007 0.00153 -0.00059 0.00094 1.36163 D67 0.32050 -0.00008 0.00120 -0.00034 0.00085 0.32136 D68 -2.85040 -0.00013 0.00119 0.00084 0.00203 -2.84837 D69 -0.01314 0.00001 -0.00024 0.00076 0.00052 -0.01262 D70 -3.14098 0.00003 0.00002 -0.00029 -0.00028 -3.14126 D71 3.10379 -0.00001 -0.00009 0.00002 -0.00007 3.10372 D72 -0.02405 0.00001 0.00017 -0.00104 -0.00087 -0.02492 D73 2.85972 0.00002 -0.00024 0.00003 -0.00021 2.85951 D74 -0.28232 0.00001 -0.00022 0.00032 0.00010 -0.28222 D75 -0.29634 -0.00000 -0.00051 0.00114 0.00063 -0.29571 D76 2.84480 -0.00001 -0.00049 0.00143 0.00094 2.84574 D77 3.13110 -0.00001 -0.00003 0.00028 0.00024 3.13134 D78 -0.02967 -0.00001 0.00018 -0.00026 -0.00008 -0.02975 D79 -0.01005 -0.00000 -0.00005 -0.00000 -0.00006 -0.01011 D80 3.11237 0.00000 0.00016 -0.00055 -0.00038 3.11198 D81 -3.13423 0.00001 -0.00000 -0.00027 -0.00027 -3.13451 D82 -0.00147 0.00001 -0.00010 -0.00003 -0.00013 -0.00160 D83 0.00692 -0.00000 0.00001 0.00001 0.00003 0.00695 D84 3.13969 -0.00000 -0.00008 0.00026 0.00017 3.13986 D85 0.00637 0.00000 0.00009 -0.00001 0.00008 0.00645 D86 3.13819 0.00000 0.00013 -0.00023 -0.00010 3.13808 D87 -3.11629 -0.00000 -0.00014 0.00053 0.00040 -3.11589 D88 0.01552 -0.00000 -0.00009 0.00031 0.00022 0.01574 D89 3.13828 0.00000 -0.00002 -0.00014 -0.00015 3.13813 D90 0.00054 -0.00000 -0.00007 0.00001 -0.00006 0.00048 D91 0.00644 0.00000 -0.00005 0.00008 0.00003 0.00647 D92 -3.13130 -0.00000 -0.00011 0.00023 0.00012 -3.13118 D93 -3.14136 -0.00000 -0.00003 0.00015 0.00012 -3.14124 D94 0.00395 -0.00000 0.00009 -0.00014 -0.00005 0.00389 D95 -0.00362 0.00000 0.00003 -0.00000 0.00003 -0.00360 D96 -3.14150 0.00000 0.00014 -0.00029 -0.00015 3.14154 D97 -0.00017 0.00000 -0.00000 -0.00001 -0.00001 -0.00019 D98 -3.13290 0.00001 0.00010 -0.00025 -0.00015 -3.13305 D99 3.13769 -0.00000 -0.00013 0.00028 0.00016 3.13785 D100 0.00497 0.00000 -0.00002 0.00004 0.00002 0.00499 D101 -3.12785 -0.00001 -0.00017 0.00027 0.00009 -3.12776 D102 0.01421 0.00001 0.00009 -0.00046 -0.00037 0.01384 D103 0.00044 -0.00002 0.00041 -0.00062 -0.00022 0.00022 D104 -3.14069 -0.00001 0.00066 -0.00135 -0.00067 -3.14136 D105 -0.01220 0.00006 0.00046 -0.00092 -0.00046 -0.01266 D106 3.12854 -0.00001 0.00003 -0.00008 -0.00006 3.12849 D107 -3.14015 0.00007 -0.00015 -0.00001 -0.00015 -3.14030 D108 0.00059 0.00000 -0.00058 0.00083 0.00026 0.00085 D109 3.14064 0.00001 -0.00013 0.00013 0.00000 3.14064 D110 -0.00113 0.00002 -0.00001 0.00019 0.00018 -0.00096 D111 -0.00143 -0.00000 -0.00041 0.00087 0.00046 -0.00096 D112 3.13999 0.00001 -0.00030 0.00093 0.00064 3.14063 D113 -3.14100 0.00000 -0.00011 0.00013 0.00002 -3.14098 D114 0.00059 -0.00000 0.00005 0.00007 0.00012 0.00071 D115 0.00077 -0.00000 -0.00023 0.00007 -0.00016 0.00061 D116 -3.14083 -0.00001 -0.00007 0.00001 -0.00006 -3.14088 D117 0.00026 -0.00001 0.00006 0.00012 0.00018 0.00044 D118 -3.14056 -0.00002 0.00008 0.00013 0.00021 -3.14035 D119 -3.14133 -0.00000 -0.00011 0.00018 0.00008 -3.14125 D120 0.00104 -0.00001 -0.00009 0.00019 0.00011 0.00115 D121 3.13980 -0.00006 -0.00008 0.00024 0.00016 3.13996 D122 -0.00095 0.00001 0.00035 -0.00059 -0.00024 -0.00119 D123 -0.00255 -0.00005 -0.00010 0.00023 0.00013 -0.00242 D124 3.13988 0.00002 0.00033 -0.00060 -0.00027 3.13961 Item Value Threshold Converged? Maximum Force 0.000509 0.000002 NO RMS Force 0.000092 0.000001 NO Maximum Displacement 0.026369 0.000006 NO RMS Displacement 0.006555 0.000004 NO Predicted change in Energy=-2.225303D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979881 7.947585 6.684983 2 9 0 -1.997346 10.819568 2.795310 3 9 0 2.388652 9.359163 -0.040039 4 8 0 1.070738 8.412329 4.473744 5 7 0 1.117588 11.188963 5.104447 6 7 0 2.120001 10.908407 5.964944 7 7 0 2.711275 12.602070 4.586397 8 7 0 -0.495506 7.382008 6.484451 9 7 0 3.793020 4.256634 11.969438 10 6 0 3.048999 11.780680 5.613910 11 6 0 1.487822 12.195665 4.292062 12 6 0 -0.110741 10.425997 5.118527 13 6 0 -0.061326 9.188755 4.179638 14 6 0 -1.364239 8.342973 4.372352 15 6 0 -1.387351 7.123011 3.441939 16 6 0 -1.485857 7.886917 5.800761 17 6 0 -2.192548 7.253613 8.041051 18 6 0 -0.869011 7.024494 7.762516 19 6 0 2.998143 4.731514 11.265467 20 6 0 0.124135 6.441183 8.674910 21 6 0 -0.109587 6.375538 10.056835 22 6 0 0.826373 5.813194 10.909272 23 6 0 2.027627 5.308767 10.389513 24 6 0 2.276597 5.375915 9.011592 25 6 0 1.330873 5.937564 8.167904 26 6 0 0.066142 9.646134 2.730789 27 6 0 1.182975 9.287582 1.974029 28 6 0 1.300235 9.720754 0.662042 29 6 0 0.338843 10.510477 0.050534 30 6 0 -0.780089 10.875252 0.792901 31 6 0 -0.895211 10.442594 2.104271 32 1 0 4.001885 11.829266 6.124063 33 1 0 0.843189 12.598674 3.523452 34 1 0 0.881896 7.966407 5.323926 35 1 0 -2.219878 8.983534 4.141314 36 1 0 -2.742358 7.036456 8.945602 37 1 0 -1.023461 6.783301 10.476281 38 1 0 0.637839 5.770051 11.976523 39 1 0 3.205573 4.985882 8.609637 40 1 0 1.519263 5.982664 7.101118 41 1 0 1.953893 8.670740 2.418517 42 1 0 0.464028 10.829965 -0.977874 43 1 0 -1.564959 11.490596 0.367052 44 1 0 -0.935980 11.083949 4.841646 45 1 0 -0.258669 10.097289 6.148576 46 1 0 -0.509119 6.497259 3.616920 47 1 0 -2.284332 6.524724 3.621409 48 1 0 -1.389513 7.436958 2.395303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.933885 0.000000 3 F 8.720070 5.423004 0.000000 4 O 4.638219 4.245596 4.796627 0.000000 5 N 5.458377 3.895045 5.606202 2.847750 0.000000 6 N 5.940851 5.196828 6.207427 3.091122 1.350556 7 N 7.645754 5.343820 5.659014 4.500887 2.192050 8 N 2.555819 5.261378 7.402464 2.749113 4.358829 9 N 9.349907 12.679317 13.123856 8.992555 10.116483 10 C 7.224072 5.859509 6.186028 4.069310 2.083275 11 C 6.613065 4.034886 5.255886 3.810591 1.345545 12 C 4.102228 3.018528 5.830600 2.422085 1.446066 13 C 4.041686 2.885150 4.882325 1.403889 2.499188 14 C 2.848665 3.003567 5.880988 2.438073 3.846438 15 C 3.705862 3.801942 5.602030 2.961277 5.056740 16 C 1.737135 4.230224 7.162001 2.928004 4.262192 17 C 1.714762 6.346017 9.524954 4.971653 5.921792 18 C 2.543413 6.352076 8.771711 4.062602 5.324915 19 C 8.189061 11.565590 12.231152 7.961834 9.121037 20 C 3.982960 7.631555 9.465357 4.736166 6.023004 21 C 4.698862 8.720251 10.820816 6.059091 7.014354 22 C 6.073534 9.943518 11.614733 6.944871 7.917051 23 C 6.764764 10.209860 11.194266 6.748633 7.958442 24 C 6.297393 9.302801 9.889936 5.591598 7.099339 25 C 4.982152 7.985973 8.955253 4.454094 6.083375 26 C 5.272474 2.374678 3.626829 2.359954 3.019952 27 C 6.427912 3.624352 2.348457 2.650894 3.663201 28 C 7.598641 4.078268 1.344737 4.036548 4.682303 29 C 7.848456 3.617612 2.352753 4.950019 5.158374 30 C 6.937359 2.344026 3.610157 4.800016 4.721125 31 C 5.617280 1.354381 4.068863 3.687998 3.689103 32 H 8.007942 6.934757 6.833746 4.794855 3.125504 33 H 6.800278 3.429876 5.057802 4.298874 2.135912 34 H 4.094649 4.777495 5.743013 0.978426 3.238609 35 H 2.849746 2.287415 6.234048 3.356328 4.114635 36 H 2.448871 7.258999 10.604903 6.035747 6.848136 37 H 4.422338 8.731392 11.352117 6.562762 7.269838 38 H 6.769781 10.804466 12.662734 7.966224 8.764713 39 H 7.122908 9.742108 9.726759 5.779591 7.424571 40 H 4.927107 7.369000 7.946867 3.606597 5.590491 41 H 6.562607 4.513505 2.589872 2.251820 3.775589 42 H 8.881892 4.505041 2.597494 5.994431 6.127858 43 H 7.380460 2.556105 4.509963 5.769536 5.452517 44 H 4.172793 2.320320 6.152960 3.361521 2.072977 45 H 3.509124 3.845657 6.771417 2.722402 2.043536 46 H 4.197752 4.644591 5.473657 2.626326 5.183725 47 H 3.448740 4.382977 6.578527 3.942844 5.960502 48 H 4.603408 3.459989 4.888792 3.365130 5.263322 6 7 8 9 10 6 N 0.000000 7 N 2.262409 0.000000 8 N 4.421114 6.413665 0.000000 9 N 9.115867 11.194899 7.631809 0.000000 10 C 1.321789 1.358132 5.715739 9.877124 0.000000 11 C 2.203456 1.322359 5.649022 11.282033 2.087287 12 C 2.434204 3.603086 3.358520 10.011762 3.473403 13 C 3.301924 4.416275 2.960576 9.993137 4.295269 14 C 4.610610 5.898774 2.477723 10.050433 5.730268 15 C 5.744240 6.937478 3.181092 10.381262 6.789149 16 C 4.707288 6.428317 1.305052 8.893710 5.980069 17 C 6.022110 8.036672 2.306392 7.761516 7.338881 18 C 5.220176 7.349526 1.378686 6.862490 6.525996 19 C 8.186616 10.326564 6.487590 1.163149 9.035122 20 C 5.593164 7.833630 2.463173 5.393226 6.814307 21 C 6.500886 8.755150 3.731467 4.835095 7.676706 22 C 7.216720 9.466807 4.877252 3.513947 8.282018 23 C 7.137318 9.345362 5.090583 2.592250 8.107728 24 C 6.317836 8.484610 4.253870 3.507304 7.291218 25 C 5.494090 7.690796 2.873342 4.831082 6.604306 26 C 4.033786 4.379220 4.419468 11.326473 4.665417 27 C 4.408231 4.488429 5.176139 11.490473 4.790232 28 C 5.495754 5.068883 6.526474 12.803429 5.641141 29 C 6.189598 5.529670 7.202690 13.896121 6.317398 30 C 5.929726 5.437107 6.684121 13.770781 6.222849 31 C 4.920699 4.881703 5.358444 12.552574 5.446543 32 H 2.101140 2.151120 6.335180 9.568532 1.081946 33 H 3.232357 2.149327 6.145992 12.232163 3.147177 34 H 3.255637 5.037851 1.893561 8.148613 4.396489 35 H 5.085795 6.132550 3.320939 10.944316 6.144399 36 H 6.893392 8.928652 3.350376 7.718948 8.194367 37 H 6.873864 9.082789 4.070859 5.640217 8.074737 38 H 8.046029 10.275679 5.834872 3.499379 9.078778 39 H 6.576410 8.627694 4.894468 3.487859 7.427529 40 H 5.090650 7.180616 2.529375 5.643553 6.178097 41 H 4.196652 4.552876 4.918556 10.681143 4.591462 42 H 7.138006 6.257123 8.276195 14.897106 7.144057 43 H 6.727129 6.109371 7.446260 14.685146 6.993016 44 H 3.260618 3.958827 4.073965 10.944455 4.118481 45 H 2.519862 4.187469 2.746207 9.187593 3.749713 46 H 5.646567 6.969903 3.000949 9.658848 6.675531 47 H 6.641309 7.925997 3.483079 10.572039 7.748520 48 H 6.091796 6.949513 4.186096 11.341833 6.994837 11 12 13 14 15 11 C 0.000000 12 C 2.523921 0.000000 13 C 3.384376 1.553937 0.000000 14 C 4.794157 2.543034 1.565270 0.000000 15 C 5.892466 3.917958 2.563171 1.534441 0.000000 16 C 5.448325 2.967038 2.520340 1.504370 2.481390 17 C 7.212761 4.789477 4.816368 3.915629 4.670892 18 C 6.658809 4.374458 4.263028 3.671083 4.352674 19 C 10.325842 8.937403 8.912706 8.921213 9.282209 20 C 7.360915 5.346192 5.271719 4.933971 5.489396 21 C 8.346149 6.386948 6.515977 6.144778 6.778513 22 C 9.217425 7.462497 7.580924 7.343697 7.897928 23 C 9.214101 7.651271 7.614498 7.544361 7.951247 24 C 8.330974 6.808720 6.584179 6.601641 6.891872 25 C 7.362786 5.614533 5.330547 5.239831 5.579316 26 C 3.310416 2.518088 1.524667 2.537509 2.997421 27 C 3.731375 3.585744 2.534317 3.623884 3.666975 28 C 4.397433 4.727418 3.809245 4.771174 4.658242 29 C 4.706440 5.088597 4.353916 5.126078 5.094733 30 C 4.373904 4.400102 3.851088 4.423363 4.633085 31 C 3.679475 3.114708 2.564102 3.126113 3.612643 32 H 3.132249 4.460264 5.221376 6.634607 7.641105 33 H 1.081077 2.859156 3.588352 4.868713 5.913108 34 H 4.395283 2.660282 1.921769 2.468281 3.066377 35 H 4.907907 2.735709 2.168625 1.093534 2.154942 36 H 8.134328 5.749860 5.876627 4.951849 5.668672 37 H 8.593299 6.542768 6.808791 6.309251 7.051935 38 H 10.052956 8.322879 8.542118 8.273551 8.875304 39 H 8.577476 7.265028 6.925436 7.078688 7.236531 40 H 6.818590 5.131354 4.616528 4.618636 4.810237 41 H 4.019016 3.825401 2.725984 3.864569 3.821880 42 H 5.539451 6.136746 5.437784 6.176780 6.058371 43 H 5.022180 5.081794 4.700552 5.098063 5.344368 44 H 2.722641 1.091138 2.189756 2.813644 4.225156 45 H 3.301524 1.091299 2.177405 2.730363 4.176857 46 H 6.075807 4.224750 2.785915 2.169923 1.092463 47 H 6.843866 4.710179 3.514320 2.171754 1.093038 48 H 5.875547 4.240939 2.831383 2.174908 1.092710 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229968 1.371797 0.000000 19 C 7.741178 6.610683 5.699412 0.000000 20 C 3.597632 2.535516 1.469371 4.230116 0.000000 21 C 4.721499 3.028717 2.502352 3.717741 1.403086 22 C 5.978597 4.406290 3.774076 2.452242 2.424847 23 C 6.328354 5.206494 4.270285 1.429133 2.800984 24 C 5.547128 4.943780 3.764685 2.452720 2.425128 25 C 4.163810 3.763319 2.487015 3.718769 1.402463 26 C 3.863713 6.246977 5.750287 10.275742 6.753344 27 C 4.871181 7.234635 6.545136 10.506351 7.356965 28 C 6.126312 8.528546 7.898872 11.840947 8.737554 29 C 6.578580 8.992412 8.549016 12.893527 9.538612 30 C 5.874258 8.224778 7.963152 12.715943 9.088710 31 C 4.532591 6.862801 6.610585 11.476156 7.760390 32 H 6.764758 7.936148 7.035339 8.821543 7.111624 33 H 5.728110 7.628504 7.209215 11.246103 8.060351 34 H 2.416597 4.164499 3.146363 7.088368 3.758937 35 H 2.120170 4.266301 4.333104 9.801071 5.701881 36 H 3.491719 1.080583 2.215686 6.606655 2.940137 37 H 4.826206 2.741953 2.728836 4.583224 2.163089 38 H 6.865220 5.069515 4.647803 2.674920 3.408072 39 H 6.189936 5.882653 4.634197 2.676035 3.408434 40 H 3.787856 4.034393 2.688254 4.592850 2.152544 41 H 4.887313 7.128401 6.263964 9.740456 6.889223 42 H 7.642871 10.059260 9.625645 13.910869 10.609109 43 H 6.520579 8.788410 8.667370 13.611853 9.867629 44 H 3.382791 5.146515 5.001514 9.853742 6.113348 45 H 2.552001 3.925282 3.524116 8.098206 4.460495 46 H 2.766645 4.793635 4.194457 8.597617 5.097785 47 H 2.691228 4.480283 4.404733 9.463180 5.598711 48 H 3.436407 5.705520 5.408145 10.259180 6.535761 21 22 23 24 25 21 C 0.000000 22 C 1.385245 0.000000 23 C 2.411713 1.402714 0.000000 24 C 2.790278 2.428075 1.401841 0.000000 25 C 2.415533 2.790177 2.411720 1.386237 0.000000 26 C 8.024876 9.064049 9.017551 7.910081 6.701885 27 C 8.688064 9.593597 9.346912 8.125543 7.043336 28 C 10.071752 10.977217 10.705999 9.462869 8.405441 29 C 10.836276 11.841215 11.696336 10.508054 9.369491 30 C 10.320729 11.425678 11.443949 10.350503 9.122916 31 C 8.966683 10.095704 10.175676 9.134696 7.875175 32 H 7.881246 8.317164 8.037952 7.277374 6.784080 33 H 9.073053 10.029624 10.084068 9.183822 8.135057 34 H 5.090612 5.986276 5.834031 4.717491 3.522215 35 H 6.800615 8.070686 8.401500 7.546709 6.172455 36 H 2.933110 4.253024 5.274708 5.286933 4.289940 37 H 1.085067 2.133184 3.389825 3.875104 3.403933 38 H 2.147199 1.084634 2.159374 3.410526 3.874782 39 H 3.875024 3.410771 2.158649 1.084753 2.148331 40 H 3.397612 3.874385 3.395013 2.142804 1.084232 41 H 8.238312 9.029385 8.651304 7.377577 6.396394 42 H 11.913679 12.907499 12.733655 11.524821 10.408279 43 H 11.053226 12.210232 12.311433 11.263878 10.003764 44 H 7.074620 8.228173 8.538999 7.764711 6.533597 45 H 5.398902 6.495769 6.792837 6.075838 4.889544 46 H 6.453444 7.445125 7.329093 6.174149 4.940677 47 H 6.794591 7.955860 8.116573 7.153734 5.838243 48 H 7.839891 8.946197 8.950611 7.839869 6.555273 26 27 28 29 30 26 C 0.000000 27 C 1.395909 0.000000 28 C 2.410034 1.386614 0.000000 29 C 2.829350 2.430610 1.386319 0.000000 30 C 2.445863 2.787361 2.382800 1.391466 0.000000 31 C 1.396808 2.381150 2.724162 2.396943 1.385690 32 H 5.636528 5.623984 6.448132 7.214211 7.224867 33 H 3.154300 3.671444 4.083991 4.083638 3.614018 34 H 3.195512 3.613580 4.998590 5.880125 5.635047 35 H 2.766679 4.045860 5.004001 5.060938 4.106514 36 H 7.302191 8.311356 9.600280 10.034185 9.222439 37 H 8.329208 9.133897 10.504641 11.155443 10.515281 38 H 10.041636 10.616972 12.002679 12.837066 12.375257 39 H 8.132333 8.162526 9.445295 10.582890 10.567476 40 H 5.884926 6.109224 7.448690 8.461987 8.307709 41 H 2.147675 1.082764 2.148256 3.405931 3.870033 42 H 3.913304 3.407281 2.149167 1.084143 2.164607 43 H 3.413177 3.871277 3.380635 2.164550 1.084443 44 H 2.743589 3.992510 4.932347 4.990872 4.057117 45 H 3.462703 4.490079 5.716119 6.141162 5.436944 46 H 3.321381 3.653516 4.732440 5.435446 5.216832 47 H 4.007635 4.729637 5.641062 5.959734 5.402805 48 H 2.666823 3.196870 3.931242 4.234581 3.841999 31 32 33 34 35 31 C 0.000000 32 H 6.485610 0.000000 33 H 3.112040 4.163234 0.000000 34 H 4.433484 5.029536 4.970020 0.000000 35 H 2.834279 7.123189 4.778428 3.471904 0.000000 36 H 7.862412 8.741677 8.555356 5.207356 5.210114 37 H 9.137692 8.346116 9.254446 5.619331 6.812067 38 H 11.029245 9.070952 10.868609 7.010035 8.937758 39 H 9.429312 7.324213 9.455408 5.007884 8.085954 40 H 7.119630 6.426570 7.551712 2.738592 5.634434 41 H 3.369808 5.282199 4.228854 3.175950 4.526172 42 H 3.390753 7.997034 4.851189 6.934498 6.067845 43 H 2.136539 8.015461 4.121878 6.555730 4.578136 44 H 2.811800 5.155832 2.682811 3.640925 2.559414 45 H 4.108628 4.599203 3.789762 2.553741 3.019254 46 H 4.242976 7.420594 6.250180 2.647109 3.063209 47 H 4.425050 8.597556 6.832559 3.873243 2.514002 48 H 3.059882 7.890703 5.735939 3.743854 2.475875 36 37 38 39 40 36 H 0.000000 37 H 2.315529 0.000000 38 H 4.713384 2.457095 0.000000 39 H 6.300445 4.959818 4.306286 0.000000 40 H 4.761724 4.300952 4.959001 2.472417 0.000000 41 H 8.205394 8.795147 10.074794 7.312650 5.416771 42 H 11.097162 12.238700 13.908607 11.558104 9.480505 43 H 9.737409 11.164602 13.128471 11.532974 9.230243 44 H 6.040500 7.088888 9.034427 8.278686 6.095616 45 H 4.833297 5.504221 7.313937 6.647125 4.582414 46 H 5.802839 6.884562 8.469197 6.403938 4.064329 47 H 5.368304 6.974663 8.883498 7.575586 5.183583 48 H 6.700523 8.115631 9.934209 8.108054 5.720196 41 42 43 44 45 41 H 0.000000 42 H 4.291553 0.000000 43 H 4.954030 2.522310 0.000000 44 H 4.477331 5.990939 4.536846 0.000000 45 H 4.565502 7.200375 6.088819 1.772093 0.000000 46 H 3.496658 6.389953 6.050608 4.766538 4.408199 47 H 4.900498 6.873281 5.980654 4.908519 4.822147 48 H 3.563863 5.130929 4.536140 4.414842 4.737428 46 47 48 46 H 0.000000 47 H 1.775431 0.000000 48 H 1.774958 1.770935 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2292470 0.0726485 0.0656569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.1173830539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.004268 -0.000305 -0.000384 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 3.77D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2280 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3119 1641. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20977555 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 0.000058538 0.000080090 0.000080235 2 9 0.000027188 0.000143043 -0.000031066 3 9 0.000059429 -0.000025277 -0.000028752 4 8 0.000166844 0.000109157 -0.000085132 5 7 0.000144261 0.000002033 0.000020164 6 7 0.000006736 -0.000049309 -0.000026159 7 7 0.000113801 0.000008671 -0.000083339 8 7 -0.000096342 -0.000169749 0.000187512 9 7 -0.000093859 0.000130128 0.000391579 10 6 -0.000061079 0.000068024 0.000057779 11 6 -0.000068275 0.000128502 -0.000008599 12 6 -0.000070883 0.000150883 0.000040483 13 6 0.000092742 -0.000092745 -0.000064289 14 6 -0.000172438 -0.000109211 0.000081636 15 6 -0.000065605 -0.000025056 -0.000034659 16 6 -0.000226545 -0.000089564 -0.000000080 17 6 -0.000052417 -0.000073392 0.000006480 18 6 -0.000056939 0.000074210 -0.000037082 19 6 0.000254344 -0.000294445 -0.000813622 20 6 -0.000060328 0.000026221 -0.000001453 21 6 -0.000075384 0.000013267 0.000141663 22 6 -0.000108755 0.000066117 0.000020128 23 6 -0.000184930 0.000156173 0.000373542 24 6 0.000151343 -0.000044924 -0.000084218 25 6 0.000109917 -0.000062790 -0.000020766 26 6 -0.000027665 0.000114943 -0.000028359 27 6 0.000005949 0.000029936 0.000030898 28 6 -0.000006482 0.000004008 -0.000023985 29 6 -0.000051708 0.000029246 0.000045439 30 6 -0.000022508 0.000033087 0.000005449 31 6 0.000033503 -0.000152255 -0.000078410 32 1 -0.000004638 -0.000014440 -0.000000149 33 1 0.000008031 0.000007633 0.000037923 34 1 0.000264430 -0.000015948 -0.000001389 35 1 0.000037862 -0.000163603 0.000074577 36 1 -0.000025210 -0.000008040 -0.000002193 37 1 0.000017165 -0.000030327 0.000013820 38 1 -0.000040560 0.000015982 0.000000827 39 1 0.000010040 -0.000002627 -0.000036013 40 1 0.000025514 -0.000031915 0.000027281 41 1 -0.000010641 -0.000019100 -0.000009444 42 1 0.000000075 0.000003775 -0.000013917 43 1 0.000009604 -0.000000206 -0.000003014 44 1 0.000011231 0.000009776 -0.000002799 45 1 -0.000025079 0.000071061 -0.000088574 46 1 -0.000014330 -0.000025307 -0.000019722 47 1 0.000024605 0.000039534 -0.000001384 48 1 -0.000010548 -0.000015273 -0.000008848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813622 RMS 0.000114769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000852426 RMS 0.000135927 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= 7.71D-06 DEPred=-2.23D-07 R=-3.47D+01 Trust test=-3.47D+01 RLast= 2.07D-02 DXMaxT set to 7.55D-02 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00234 0.00310 0.00578 0.00731 0.00804 Eigenvalues --- 0.01015 0.01168 0.01252 0.01468 0.01592 Eigenvalues --- 0.01704 0.01771 0.01791 0.01989 0.02058 Eigenvalues --- 0.02069 0.02130 0.02137 0.02138 0.02164 Eigenvalues --- 0.02172 0.02174 0.02189 0.02203 0.02209 Eigenvalues --- 0.02227 0.02230 0.02232 0.02247 0.02251 Eigenvalues --- 0.02258 0.02263 0.02333 0.02443 0.02462 Eigenvalues --- 0.02512 0.02847 0.04135 0.04431 0.04966 Eigenvalues --- 0.05254 0.05415 0.05534 0.05611 0.05888 Eigenvalues --- 0.06645 0.06861 0.07768 0.09576 0.12700 Eigenvalues --- 0.15318 0.15783 0.15991 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16008 0.16011 0.16069 0.16223 0.16770 Eigenvalues --- 0.18184 0.18656 0.20719 0.21305 0.22024 Eigenvalues --- 0.22206 0.22457 0.23010 0.23463 0.23536 Eigenvalues --- 0.23825 0.24255 0.24512 0.24847 0.24990 Eigenvalues --- 0.24999 0.25000 0.25128 0.25314 0.25677 Eigenvalues --- 0.26316 0.27284 0.28790 0.29049 0.29210 Eigenvalues --- 0.30120 0.30918 0.33346 0.34386 0.34466 Eigenvalues --- 0.34540 0.34570 0.34602 0.34756 0.35299 Eigenvalues --- 0.35354 0.35414 0.35449 0.35484 0.35494 Eigenvalues --- 0.35640 0.35761 0.35820 0.35889 0.35972 Eigenvalues --- 0.36092 0.38324 0.40994 0.41597 0.42351 Eigenvalues --- 0.42858 0.43054 0.44347 0.45396 0.46440 Eigenvalues --- 0.46614 0.46708 0.46882 0.46956 0.47435 Eigenvalues --- 0.47622 0.47995 0.48380 0.49596 0.51955 Eigenvalues --- 0.52219 0.53471 0.54190 0.56216 0.59284 Eigenvalues --- 0.63106 0.64261 1.25856 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.74854602D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.45247 0.68858 -0.00133 2.91362 -1.02002 RFO-DIIS coefs: -0.70073 -0.45662 -0.87597 Iteration 1 RMS(Cart)= 0.00397480 RMS(Int)= 0.00001341 Iteration 2 RMS(Cart)= 0.00001067 RMS(Int)= 0.00000978 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28271 0.00006 0.00004 -0.00013 -0.00008 3.28263 R2 3.24043 -0.00007 -0.00006 0.00002 -0.00004 3.24039 R3 2.55941 0.00000 -0.00008 0.00003 -0.00005 2.55936 R4 2.54118 0.00007 0.00018 -0.00015 0.00003 2.54122 R5 2.65297 0.00028 0.00044 -0.00052 -0.00008 2.65289 R6 1.84896 -0.00004 -0.00004 0.00019 0.00015 1.84911 R7 2.55218 -0.00003 -0.00002 -0.00001 -0.00003 2.55215 R8 2.54271 0.00011 -0.00007 0.00005 -0.00002 2.54269 R9 2.73267 0.00019 0.00014 -0.00006 0.00008 2.73275 R10 2.49782 0.00002 -0.00001 0.00002 0.00000 2.49782 R11 2.56650 0.00003 0.00002 0.00003 0.00005 2.56655 R12 2.49890 0.00006 0.00007 -0.00004 0.00003 2.49893 R13 2.46619 0.00010 -0.00011 0.00023 0.00013 2.46632 R14 2.60534 0.00004 -0.00008 0.00015 0.00007 2.60541 R15 2.19803 0.00012 0.00002 0.00002 0.00004 2.19807 R16 2.04458 -0.00001 -0.00001 0.00002 0.00000 2.04459 R17 2.04294 -0.00003 0.00000 -0.00003 -0.00003 2.04291 R18 2.93652 0.00027 -0.00010 0.00018 0.00008 2.93659 R19 2.06195 -0.00000 0.00001 -0.00005 -0.00004 2.06192 R20 2.06226 -0.00010 0.00005 -0.00013 -0.00008 2.06217 R21 2.95793 0.00082 -0.00025 0.00045 0.00020 2.95813 R22 2.88120 0.00018 0.00010 -0.00013 -0.00002 2.88118 R23 2.89967 0.00006 0.00008 -0.00011 -0.00003 2.89965 R24 2.84285 0.00034 -0.00043 0.00067 0.00024 2.84309 R25 2.06648 -0.00014 -0.00000 -0.00011 -0.00012 2.06636 R26 2.06446 0.00000 0.00001 0.00001 0.00001 2.06447 R27 2.06554 -0.00004 0.00003 -0.00009 -0.00006 2.06548 R28 2.06492 0.00000 -0.00007 0.00011 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 2.77671 0.00004 -0.00000 0.00001 0.00001 2.77671 R32 2.70067 -0.00008 0.00002 -0.00014 -0.00012 2.70055 R33 2.65145 0.00012 -0.00005 0.00016 0.00011 2.65156 R34 2.65027 0.00017 -0.00007 0.00024 0.00017 2.65044 R35 2.61773 -0.00004 0.00009 -0.00016 -0.00006 2.61767 R36 2.05048 -0.00002 -0.00001 -0.00001 -0.00002 2.05046 R37 2.65075 0.00017 -0.00007 0.00023 0.00016 2.65091 R38 2.04966 0.00001 -0.00003 0.00004 0.00001 2.04967 R39 2.64910 0.00005 -0.00003 0.00010 0.00007 2.64917 R40 2.61961 -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 2.63788 0.00003 0.00003 -0.00003 0.00001 2.63789 R44 2.63958 0.00005 -0.00000 0.00001 0.00001 2.63960 R45 2.62032 0.00004 -0.00006 0.00010 0.00003 2.62035 R46 2.04613 -0.00000 -0.00002 0.00005 0.00003 2.04616 R47 2.61976 0.00002 -0.00004 0.00009 0.00004 2.61980 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 2.61858 -0.00001 0.00004 -0.00004 -0.00000 2.61857 R51 2.04930 -0.00001 -0.00001 -0.00000 -0.00001 2.04929 A1 1.56431 0.00012 -0.00031 0.00047 0.00017 1.56448 A2 1.85298 0.00045 0.00125 -0.00212 -0.00087 1.85211 A3 1.91333 -0.00001 0.00015 -0.00010 0.00005 1.91338 A4 2.11140 0.00000 -0.00009 0.00015 0.00005 2.11146 A5 2.25797 0.00001 -0.00005 -0.00003 -0.00009 2.25788 A6 1.78786 0.00000 -0.00024 0.00022 -0.00002 1.78784 A7 1.78503 -0.00005 -0.00021 0.00019 -0.00002 1.78501 A8 1.96101 0.00005 -0.00026 0.00030 0.00005 1.96106 A9 2.01005 0.00005 0.00027 -0.00026 0.00001 2.01006 A10 2.12164 -0.00003 -0.00012 0.00008 -0.00004 2.12160 A11 2.15146 -0.00001 -0.00014 0.00017 0.00003 2.15149 A12 1.92850 0.00001 0.00004 -0.00005 -0.00002 1.92849 A13 2.14610 -0.00000 0.00008 -0.00014 -0.00008 2.14602 A14 2.20852 -0.00000 -0.00006 0.00018 0.00010 2.20862 A15 1.96838 0.00015 0.00015 -0.00025 -0.00010 1.96828 A16 1.89844 -0.00008 -0.00022 0.00034 0.00012 1.89856 A17 1.85798 -0.00003 -0.00004 0.00020 0.00017 1.85815 A18 1.92926 -0.00002 0.00010 -0.00011 -0.00001 1.92925 A19 1.91217 -0.00003 -0.00005 0.00004 -0.00001 1.91216 A20 1.89507 0.00000 0.00005 -0.00022 -0.00017 1.89490 A21 1.91708 -0.00003 -0.00030 0.00052 0.00021 1.91729 A22 1.92473 0.00029 -0.00027 0.00018 -0.00011 1.92461 A23 1.87294 -0.00015 0.00050 -0.00072 -0.00021 1.87273 A24 1.90642 0.00003 -0.00040 0.00057 0.00016 1.90659 A25 1.91555 -0.00004 0.00009 -0.00035 -0.00026 1.91529 A26 1.92696 -0.00010 0.00042 -0.00021 0.00021 1.92718 A27 1.94710 -0.00017 0.00047 -0.00075 -0.00030 1.94680 A28 1.92624 0.00075 -0.00096 0.00100 0.00004 1.92627 A29 1.88470 -0.00020 0.00029 -0.00005 0.00025 1.88495 A30 1.91080 -0.00033 -0.00016 0.00048 0.00028 1.91108 A31 1.90268 0.00013 0.00031 -0.00044 -0.00014 1.90255 A32 1.89118 -0.00020 0.00012 -0.00026 -0.00013 1.89105 A33 1.92428 0.00005 0.00027 -0.00031 -0.00004 1.92424 A34 1.92621 -0.00004 -0.00012 0.00009 -0.00003 1.92618 A35 1.93092 0.00002 0.00002 0.00000 0.00001 1.93093 A36 1.89640 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2.07622 0.00003 -0.00000 0.00004 0.00004 2.07626 A74 2.13729 -0.00002 0.00009 -0.00012 -0.00003 2.13725 A75 2.06197 0.00001 -0.00009 0.00013 0.00004 2.06201 A76 2.10159 -0.00000 0.00011 -0.00011 -0.00000 2.10159 A77 2.11962 -0.00000 -0.00002 -0.00002 -0.00004 2.11958 A78 2.08272 0.00001 0.00004 -0.00008 -0.00004 2.08268 A79 2.11911 -0.00001 -0.00005 0.00002 -0.00003 2.11908 A80 2.08136 0.00000 0.00001 0.00006 0.00007 2.08143 A81 2.08280 0.00009 0.00003 -0.00009 -0.00006 2.08274 A82 2.05280 -0.00013 -0.00004 0.00006 0.00002 2.05282 A83 2.14758 0.00004 0.00001 0.00003 0.00004 2.14762 A84 3.15097 -0.00085 -0.00826 -0.00232 -0.01058 3.14039 A85 3.14528 -0.00022 -0.00375 0.00134 -0.00241 3.14287 D1 0.00255 -0.00004 -0.00190 0.00144 -0.00047 0.00208 D2 3.11857 -0.00012 -0.00027 0.00019 -0.00010 3.11847 D3 0.00571 0.00003 0.00134 -0.00059 0.00075 0.00646 D4 -3.11302 0.00003 0.00063 -0.00046 0.00018 -3.11284 D5 1.27566 0.00007 0.00099 -0.00014 0.00085 1.27651 D6 -0.82638 -0.00014 0.00187 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0.00295 D25 3.13260 -0.00003 -0.00073 0.00072 -0.00001 3.13258 D26 -0.01012 0.00004 0.00191 -0.00187 0.00005 -0.01007 D27 -3.12592 0.00013 0.00032 -0.00061 -0.00032 -3.12625 D28 0.01482 -0.00002 -0.00087 0.00143 0.00056 0.01538 D29 -3.13878 -0.00005 -0.00106 0.00147 0.00041 -3.13837 D30 0.92416 -0.00017 0.00064 -0.00051 0.00013 0.92429 D31 3.03724 0.00019 -0.00018 0.00040 0.00023 3.03747 D32 -1.13106 0.00006 0.00015 0.00027 0.00043 -1.13063 D33 3.05363 -0.00018 0.00054 -0.00032 0.00022 3.05384 D34 -1.11647 0.00018 -0.00028 0.00058 0.00031 -1.11617 D35 0.99841 0.00005 0.00005 0.00046 0.00051 0.99892 D36 -1.14186 -0.00021 0.00063 -0.00063 -0.00000 -1.14186 D37 0.97122 0.00015 -0.00019 0.00027 0.00009 0.97131 D38 3.08611 0.00002 0.00014 0.00015 0.00029 3.08640 D39 -1.05814 0.00005 0.00081 0.00021 0.00101 -1.05713 D40 1.07028 0.00005 0.00017 0.00100 0.00119 1.07147 D41 3.13456 0.00011 -0.00003 0.00123 0.00120 3.13576 D42 3.11662 -0.00012 0.00165 -0.00091 0.00073 3.11734 D43 -1.03815 -0.00012 0.00101 -0.00012 0.00090 -1.03725 D44 1.02613 -0.00005 0.00081 0.00011 0.00091 1.02704 D45 1.00869 -0.00002 0.00153 -0.00071 0.00081 1.00949 D46 3.13710 -0.00003 0.00089 0.00009 0.00098 3.13809 D47 -1.08180 0.00004 0.00069 0.00032 0.00100 -1.08081 D48 -0.01537 0.00017 0.00245 0.00060 0.00306 -0.01231 D49 3.14062 0.00018 0.00314 0.00020 0.00334 -3.13923 D50 2.06713 0.00002 0.00242 0.00061 0.00304 2.07016 D51 -1.06006 0.00002 0.00311 0.00021 0.00331 -1.05675 D52 -2.11358 -0.00003 0.00225 0.00095 0.00321 -2.11038 D53 1.04241 -0.00002 0.00294 0.00055 0.00348 1.04590 D54 1.00582 0.00030 -0.00068 0.00090 0.00022 1.00604 D55 3.10097 0.00030 -0.00071 0.00095 0.00023 3.10120 D56 -1.09195 0.00028 -0.00088 0.00107 0.00018 -1.09177 D57 -1.13148 -0.00032 0.00037 -0.00020 0.00019 -1.13129 D58 0.96367 -0.00032 0.00034 -0.00015 0.00020 0.96387 D59 3.05393 -0.00034 0.00017 -0.00003 0.00015 3.05408 D60 3.08566 0.00004 0.00016 0.00009 0.00026 3.08592 D61 -1.10237 0.00004 0.00013 0.00014 0.00027 -1.10210 D62 0.98789 0.00002 -0.00004 0.00026 0.00022 0.98811 D63 2.38166 -0.00005 0.00026 0.00080 0.00105 2.38271 D64 -0.78807 -0.00014 0.00205 -0.00059 0.00145 -0.78662 D65 -1.75183 0.00002 0.00003 0.00084 0.00088 -1.75094 D66 1.36163 -0.00007 0.00183 -0.00055 0.00128 1.36291 D67 0.32136 -0.00013 0.00037 0.00044 0.00080 0.32216 D68 -2.84837 -0.00022 0.00216 -0.00095 0.00120 -2.84717 D69 -0.01262 -0.00002 -0.00058 -0.00032 -0.00089 -0.01351 D70 -3.14126 0.00003 -0.00037 -0.00036 -0.00074 3.14119 D71 3.10372 -0.00002 0.00019 -0.00046 -0.00027 3.10345 D72 -0.02492 0.00002 0.00039 -0.00050 -0.00011 -0.02503 D73 2.85951 0.00003 0.00028 -0.00020 0.00007 2.85958 D74 -0.28222 0.00001 0.00020 0.00003 0.00022 -0.28200 D75 -0.29571 -0.00001 0.00006 -0.00016 -0.00009 -0.29580 D76 2.84574 -0.00003 -0.00002 0.00008 0.00006 2.84581 D77 3.13134 -0.00002 -0.00007 0.00027 0.00019 3.13154 D78 -0.02975 -0.00000 -0.00000 0.00025 0.00025 -0.02950 D79 -0.01011 0.00000 0.00001 0.00004 0.00004 -0.01007 D80 3.11198 0.00001 0.00008 0.00001 0.00009 3.11208 D81 -3.13451 0.00002 0.00011 -0.00032 -0.00022 -3.13472 D82 -0.00160 0.00001 0.00015 -0.00040 -0.00025 -0.00185 D83 0.00695 -0.00000 0.00002 -0.00009 -0.00007 0.00688 D84 3.13986 -0.00001 0.00007 -0.00017 -0.00010 3.13975 D85 0.00645 -0.00000 -0.00006 0.00005 -0.00001 0.00644 D86 3.13808 0.00001 0.00003 0.00002 0.00004 3.13813 D87 -3.11589 -0.00002 -0.00014 0.00008 -0.00006 -3.11595 D88 0.01574 -0.00000 -0.00006 0.00005 -0.00001 0.01573 D89 3.13813 0.00002 0.00012 -0.00006 0.00006 3.13819 D90 0.00048 0.00001 0.00010 -0.00010 -0.00000 0.00048 D91 0.00647 0.00001 0.00004 -0.00003 0.00000 0.00647 D92 -3.13118 -0.00001 0.00002 -0.00007 -0.00006 -3.13124 D93 -3.14124 -0.00002 -0.00009 0.00001 -0.00008 -3.14132 D94 0.00389 -0.00001 -0.00005 0.00005 -0.00000 0.00389 D95 -0.00360 -0.00001 -0.00007 0.00005 -0.00002 -0.00362 D96 3.14154 0.00001 -0.00004 0.00009 0.00006 -3.14159 D97 -0.00019 0.00000 0.00001 0.00005 0.00006 -0.00013 D98 -3.13305 0.00001 -0.00002 0.00012 0.00009 -3.13296 D99 3.13785 -0.00001 -0.00004 0.00001 -0.00002 3.13783 D100 0.00499 0.00000 -0.00007 0.00008 0.00002 0.00500 D101 -3.12776 -0.00001 0.00021 -0.00011 0.00009 -3.12768 D102 0.01384 0.00001 0.00045 -0.00009 0.00037 0.01421 D103 0.00022 -0.00001 -0.00043 0.00027 -0.00017 0.00005 D104 -3.14136 0.00001 -0.00019 0.00029 0.00011 -3.14125 D105 -0.01266 0.00007 0.00013 0.00047 0.00059 -0.01207 D106 3.12849 -0.00001 -0.00017 -0.00002 -0.00020 3.12829 D107 -3.14030 0.00008 0.00076 0.00008 0.00085 -3.13945 D108 0.00085 -0.00000 0.00046 -0.00040 0.00007 0.00091 D109 3.14064 0.00001 0.00018 -0.00011 0.00006 3.14070 D110 -0.00096 0.00001 0.00008 0.00008 0.00016 -0.00080 D111 -0.00096 -0.00001 -0.00010 -0.00014 -0.00022 -0.00118 D112 3.14063 -0.00001 -0.00020 0.00006 -0.00013 3.14050 D113 -3.14098 0.00000 0.00018 -0.00012 0.00007 -3.14091 D114 0.00071 -0.00001 -0.00011 0.00011 0.00002 0.00072 D115 0.00061 -0.00000 0.00028 -0.00032 -0.00003 0.00059 D116 -3.14088 -0.00001 -0.00000 -0.00008 -0.00008 -3.14096 D117 0.00044 -0.00001 -0.00027 0.00018 -0.00008 0.00036 D118 -3.14035 -0.00002 -0.00037 0.00015 -0.00022 -3.14057 D119 -3.14125 -0.00000 0.00001 -0.00005 -0.00003 -3.14128 D120 0.00115 -0.00001 -0.00009 -0.00008 -0.00017 0.00098 D121 3.13996 -0.00006 -0.00041 -0.00030 -0.00071 3.13925 D122 -0.00119 0.00001 -0.00011 0.00018 0.00006 -0.00113 D123 -0.00242 -0.00006 -0.00031 -0.00027 -0.00058 -0.00299 D124 3.13961 0.00002 -0.00001 0.00021 0.00020 3.13981 Item Value Threshold Converged? Maximum Force 0.000852 0.000002 NO RMS Force 0.000136 0.000001 NO Maximum Displacement 0.021330 0.000006 NO RMS Displacement 0.003975 0.000004 NO Predicted change in Energy=-4.807507D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.980616 7.943822 6.683494 2 9 0 -1.993153 10.827669 2.799950 3 9 0 2.383660 9.355866 -0.043677 4 8 0 1.070399 8.409921 4.471232 5 7 0 1.118619 11.186117 5.104773 6 7 0 2.121780 10.904263 5.963952 7 7 0 2.711896 12.599862 4.587244 8 7 0 -0.495695 7.380917 6.483702 9 7 0 3.788852 4.267264 11.980726 10 6 0 3.050490 11.777017 5.613339 11 6 0 1.488146 12.193917 4.293445 12 6 0 -0.109960 10.423476 5.119069 13 6 0 -0.061506 9.187154 4.178851 14 6 0 -1.364619 8.341414 4.371255 15 6 0 -1.387573 7.122058 3.440068 16 6 0 -1.486378 7.884802 5.799607 17 6 0 -2.193256 7.249984 8.039589 18 6 0 -0.869252 7.022965 7.761670 19 6 0 2.999815 4.736584 11.266497 20 6 0 0.124328 6.441186 8.674574 21 6 0 -0.110111 6.375320 10.056428 22 6 0 0.826332 5.814648 10.909382 23 6 0 2.028745 5.312188 10.390170 24 6 0 2.278472 5.379542 9.012357 25 6 0 1.332226 5.939485 8.168177 26 6 0 0.065609 9.646351 2.730560 27 6 0 1.180273 9.285219 1.971823 28 6 0 1.297377 9.720100 0.660370 29 6 0 0.337968 10.514236 0.051417 30 6 0 -0.778711 10.881757 0.795801 31 6 0 -0.893700 10.447262 2.106575 32 1 0 4.003817 11.824823 6.122744 33 1 0 0.842775 12.597948 3.526015 34 1 0 0.880887 7.962839 5.320750 35 1 0 -2.220292 8.981919 4.140484 36 1 0 -2.743258 7.031888 8.943810 37 1 0 -1.024895 6.781525 10.475370 38 1 0 0.637201 5.771295 11.976523 39 1 0 3.208284 4.990995 8.610856 40 1 0 1.521172 5.984655 7.101494 41 1 0 1.949505 8.664817 2.414310 42 1 0 0.462963 10.835022 -0.976619 43 1 0 -1.561818 11.500740 0.371998 44 1 0 -0.935296 11.081832 4.843517 45 1 0 -0.257340 10.093755 6.148826 46 1 0 -0.509413 6.496156 3.614920 47 1 0 -2.284634 6.523769 3.618934 48 1 0 -1.389475 7.436668 2.393605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.936959 0.000000 3 F 8.719183 5.422999 0.000000 4 O 4.639189 4.245473 4.796235 0.000000 5 N 5.459722 3.888936 5.608626 2.847975 0.000000 6 N 5.942760 5.191286 6.209487 3.091173 1.350541 7 N 7.647069 5.335970 5.663628 4.501508 2.192041 8 N 2.555702 5.262368 7.402553 2.749825 4.357408 9 N 9.348981 12.679004 13.132200 8.996893 10.113327 10 C 7.225846 5.852756 6.189384 4.069705 2.083249 11 C 6.614036 4.026985 5.259953 3.811134 1.345535 12 C 4.103264 3.014647 5.831971 2.422260 1.446110 13 C 4.042315 2.885120 4.882320 1.403847 2.499176 14 C 2.848855 3.007577 5.879654 2.438032 3.846668 15 C 3.705792 3.808941 5.598981 2.960325 5.056562 16 C 1.737092 4.232638 7.161368 2.928726 4.262333 17 C 1.714742 6.347730 9.524814 4.972933 5.922398 18 C 2.543285 6.352763 8.771962 4.063604 5.323774 19 C 8.188763 11.563454 12.232639 7.961889 9.116042 20 C 3.982837 7.631262 9.466142 4.736988 6.020504 21 C 4.698583 8.719273 10.821953 6.060331 7.012306 22 C 6.073249 9.941969 11.616152 6.945846 7.914012 23 C 6.764513 10.208214 11.195645 6.748941 7.954043 24 C 6.297391 9.301767 9.891105 5.591462 7.094419 25 C 4.982194 7.985634 8.956100 4.454101 6.079245 26 C 5.272929 2.374622 3.626863 2.359725 3.019370 27 C 6.427456 3.624304 2.348483 2.650521 3.665049 28 C 7.598316 4.078247 1.344753 4.036181 4.683362 29 C 7.848851 3.617568 2.352812 4.949683 5.157252 30 C 6.938644 2.344016 3.610216 4.799789 4.718022 31 C 5.618774 1.354355 4.068885 3.687824 3.685719 32 H 8.009926 6.928126 6.837061 4.795204 3.125472 33 H 6.800653 3.421044 5.062423 4.299397 2.135845 34 H 4.094953 4.777216 5.742467 0.978508 3.239241 35 H 2.850025 2.292469 6.232448 3.356370 4.115419 36 H 2.448875 7.260690 10.604767 6.037127 6.849082 37 H 4.422002 8.730457 11.353230 6.564419 7.269002 38 H 6.769389 10.802554 12.664300 7.967396 8.762021 39 H 7.122949 9.741065 9.727952 5.778936 7.418818 40 H 4.927388 7.369433 7.947479 3.606021 5.586067 41 H 6.561392 4.513447 2.589930 2.251384 3.779672 42 H 8.882263 4.505001 2.597569 5.994095 6.126702 43 H 7.382387 2.556175 4.509997 5.769355 5.448201 44 H 4.173243 2.315130 6.154599 3.361623 2.073089 45 H 3.510600 3.842739 6.772478 2.722592 2.043664 46 H 4.197467 4.650555 5.471119 2.625181 5.183231 47 H 3.448546 4.390815 6.574836 3.942110 5.960482 48 H 4.603486 3.468203 4.884692 3.363739 5.263017 6 7 8 9 10 6 N 0.000000 7 N 2.262437 0.000000 8 N 4.419874 6.412689 0.000000 9 N 9.112104 11.191765 7.633442 0.000000 10 C 1.321791 1.358157 5.714775 9.873458 0.000000 11 C 2.203474 1.322374 5.647816 11.279156 2.087306 12 C 2.434266 3.603105 3.356811 10.009097 3.473445 13 C 3.301785 4.416460 2.960296 9.994990 4.295307 14 C 4.610841 5.899068 2.477906 10.052910 5.730561 15 C 5.743747 6.937435 3.182163 10.386918 6.788826 16 C 4.707755 6.428617 1.305121 8.894991 5.980568 17 C 6.023417 8.037437 2.306434 7.759819 7.340135 18 C 5.219438 7.348700 1.378723 6.862379 6.525390 19 C 8.180965 10.321166 6.487389 1.163170 9.029311 20 C 5.590737 7.831416 2.463218 5.393080 6.812098 21 C 6.499309 8.753320 3.731523 4.832053 7.675204 22 C 7.213850 9.463821 4.877252 3.509801 8.279178 23 C 7.132417 9.340816 5.090474 2.592240 8.102845 24 C 6.311882 8.479534 4.253892 3.511356 7.285397 25 C 5.489173 7.686820 2.873408 4.833928 6.599728 26 C 4.032990 4.378736 4.419653 11.329726 4.664725 27 C 4.409629 4.491453 5.176127 11.496203 4.792432 28 C 5.496350 5.070920 6.526721 12.809814 5.642359 29 C 6.188067 5.528028 7.203261 13.901139 6.315645 30 C 5.926478 5.432426 6.684923 13.773768 6.218757 31 C 4.917452 4.877266 5.359116 12.554582 5.442635 32 H 2.101120 2.151164 6.334367 9.564458 1.081948 33 H 3.232331 2.149378 6.144659 12.229546 3.147198 34 H 3.256609 5.039108 1.893692 8.152841 4.397810 35 H 5.086652 6.133155 3.320861 10.945647 6.145162 36 H 6.895175 8.929766 3.350446 7.715859 8.196084 37 H 6.873967 9.082218 4.070962 5.635580 8.074840 38 H 8.043777 10.273030 5.834845 3.492139 9.076495 39 H 6.569119 8.621526 4.894484 3.495263 7.420249 40 H 5.085005 7.176367 2.529618 5.647894 6.172914 41 H 4.200566 4.559327 4.918064 10.688217 4.596928 42 H 7.136385 6.255312 8.276851 14.902676 7.142142 43 H 6.722696 6.102541 7.447315 14.687254 6.987229 44 H 3.260770 3.958801 4.071883 10.940551 4.118543 45 H 2.520181 4.187538 2.743802 9.183177 3.749914 46 H 5.645576 6.969754 3.002150 9.665907 6.674884 47 H 6.641109 7.926023 3.484523 10.578213 7.748407 48 H 6.091019 6.949235 4.186986 11.347823 6.994184 11 12 13 14 15 11 C 0.000000 12 C 2.523898 0.000000 13 C 3.384550 1.553978 0.000000 14 C 4.794382 2.543300 1.565375 0.000000 15 C 5.892518 3.917997 2.562983 1.534427 0.000000 16 C 5.448375 2.966904 2.520561 1.504496 2.481726 17 C 7.213098 4.789635 4.816875 3.915933 4.671304 18 C 6.657677 4.373024 4.262952 3.671323 4.353702 19 C 10.320873 8.933214 8.911452 8.921180 9.284000 20 C 7.358547 5.343701 5.271281 4.934206 5.490855 21 C 8.344008 6.384754 6.515726 6.144958 6.779804 22 C 9.214320 7.459602 7.580376 7.343835 7.899452 23 C 9.209805 7.647473 7.613475 7.544433 7.953036 24 C 8.326371 6.804672 6.583022 6.601865 6.893958 25 C 7.359062 5.610984 5.329594 5.240120 5.581290 26 C 3.310032 2.517881 1.524653 2.537773 2.997866 27 C 3.734332 3.586849 2.534286 3.622777 3.664539 28 C 4.399477 4.728142 3.809239 4.770499 4.656770 29 C 4.705214 5.088219 4.353899 5.126495 5.095814 30 C 4.369658 4.398624 3.851115 4.424986 4.636615 31 C 3.675105 3.112866 2.564127 3.128120 3.616504 32 H 3.132278 4.460303 5.221385 6.634904 7.640670 33 H 1.081061 2.858995 3.588514 4.868788 5.913308 34 H 4.396151 2.660299 1.921194 2.467216 3.064276 35 H 4.908446 2.736643 2.168859 1.093471 2.154782 36 H 8.134938 5.750284 5.877227 4.952147 5.668967 37 H 8.592180 6.541473 6.808915 6.309429 7.052870 38 H 10.050068 8.320199 8.541661 8.273627 8.876674 39 H 8.572106 7.260522 6.924012 7.078910 7.238811 40 H 6.814776 5.127742 4.615486 4.619124 4.812538 41 H 4.024742 3.827532 2.725914 3.862336 3.816855 42 H 5.538155 6.136368 5.437776 6.177207 6.059514 43 H 5.016027 5.079673 4.700612 5.100420 5.349419 44 H 2.722569 1.091118 2.189770 2.813759 4.225403 45 H 3.301491 1.091254 2.177401 2.730664 4.176815 46 H 6.075781 4.224437 2.785697 2.169884 1.092471 47 H 6.843933 4.710342 3.514175 2.171692 1.093005 48 H 5.875502 4.241030 2.831044 2.174921 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.433144 0.000000 18 C 2.230090 1.371774 0.000000 19 C 7.741065 6.610454 5.699213 0.000000 20 C 3.597754 2.535459 1.469374 4.229912 0.000000 21 C 4.721565 3.028559 2.502329 3.717709 1.403146 22 C 5.978625 4.406111 3.774006 2.452301 2.424814 23 C 6.328325 5.206302 4.270147 1.429072 2.800841 24 C 5.547268 4.943802 3.764734 2.452525 2.425185 25 C 4.164002 3.763371 2.487102 3.718523 1.402555 26 C 3.864035 6.247466 5.750495 10.275096 6.753358 27 C 4.870741 7.234684 6.545279 10.506749 7.357337 28 C 6.126121 8.528708 7.899195 11.841607 8.738123 29 C 6.579046 8.992959 8.549524 12.893592 9.539089 30 C 5.875424 8.225763 7.963781 12.715183 9.088961 31 C 4.533867 6.863824 6.611090 11.474993 7.760389 32 H 6.765384 7.937704 7.034964 8.815290 7.109558 33 H 5.727819 7.628273 7.207791 11.241393 8.057887 34 H 2.416472 4.165406 3.147132 7.088758 3.759780 35 H 2.120138 4.266539 4.333106 9.800635 5.701802 36 H 3.491880 1.080594 2.215724 6.606526 2.940147 37 H 4.826277 2.741816 2.728861 4.583225 2.163194 38 H 6.865187 5.069266 4.647694 2.675203 3.408029 39 H 6.190080 5.882688 4.634255 2.675932 3.408505 40 H 3.788249 4.034608 2.688503 4.592528 2.152714 41 H 4.886098 7.127972 6.263811 9.741426 6.889610 42 H 7.643360 10.059821 9.626228 13.911163 10.609712 43 H 6.522242 8.789744 8.668182 13.610747 9.867875 44 H 3.382129 5.145910 4.999438 9.848956 6.110269 45 H 2.551855 3.925530 3.522139 8.093139 4.457167 46 H 2.766886 4.793880 4.195540 8.599850 5.099486 47 H 2.691646 4.480840 4.406219 9.465973 5.600840 48 H 3.436723 5.705966 5.409058 10.260826 6.537061 21 22 23 24 25 21 C 0.000000 22 C 1.385210 0.000000 23 C 2.411708 1.402799 0.000000 24 C 2.790517 2.428318 1.401880 0.000000 25 C 2.415735 2.790289 2.411616 1.386202 0.000000 26 C 8.024890 9.063872 9.017123 7.909703 6.701706 27 C 8.688696 9.594274 9.347376 8.125852 7.043567 28 C 10.072461 10.978009 10.706708 9.463545 8.406036 29 C 10.836588 11.841453 11.696574 10.508524 9.370096 30 C 10.320572 11.425247 11.443506 10.350484 9.123269 31 C 8.966319 10.095000 10.174852 9.134237 7.875140 32 H 7.880060 8.314476 8.032824 7.271060 6.779263 33 H 9.070578 10.026342 10.079953 9.179681 8.131689 34 H 5.092047 5.987529 5.834599 4.717481 3.522146 35 H 6.800413 8.070409 8.401180 7.546598 6.172447 36 H 2.932996 4.252896 5.274594 5.287033 4.290049 37 H 1.085055 2.133133 3.389827 3.875331 3.404142 38 H 2.147111 1.084639 2.159558 3.410795 3.874899 39 H 3.875278 3.411059 2.158804 1.084769 2.148300 40 H 3.397843 3.874495 3.394883 2.142676 1.084230 41 H 8.239283 9.030572 8.652211 7.378040 6.396519 42 H 11.914087 12.907873 12.734098 11.525536 10.409092 43 H 11.052854 12.209479 12.310731 11.263778 10.004173 44 H 7.071536 8.224431 8.534617 7.760389 6.529835 45 H 5.396090 6.492149 6.788120 6.070746 4.884922 46 H 6.455004 7.447002 7.331306 6.176687 4.943043 47 H 6.796463 7.958114 8.119286 7.156829 5.841119 48 H 7.841052 8.947581 8.952246 7.841778 6.557050 26 27 28 29 30 26 C 0.000000 27 C 1.395913 0.000000 28 C 2.410057 1.386631 0.000000 29 C 2.829348 2.430622 1.386341 0.000000 30 C 2.445893 2.787397 2.382840 1.391456 0.000000 31 C 1.396814 2.381148 2.724168 2.396907 1.385690 32 H 5.635790 5.626022 6.449202 7.212288 7.220683 33 H 3.154149 3.674723 4.086636 4.082832 3.609514 34 H 3.194992 3.612981 4.998057 5.879648 5.634670 35 H 2.766713 4.044616 5.003009 5.060944 4.107851 36 H 7.302714 8.311450 9.600447 10.034707 9.223393 37 H 8.329377 9.134635 10.505351 11.155686 10.515064 38 H 10.041445 10.617750 12.003509 12.837180 12.374578 39 H 8.131828 8.162717 9.445964 10.583426 10.567511 40 H 5.884874 6.109292 7.449276 8.462899 8.308600 41 H 2.147670 1.082779 2.148301 3.405975 3.870085 42 H 3.913311 3.407306 2.149193 1.084152 2.164580 43 H 3.413224 3.871310 3.380656 2.164521 1.084439 44 H 2.743538 3.993754 4.933341 4.990750 4.055681 45 H 3.462515 4.490859 5.716634 6.140813 5.435775 46 H 3.322119 3.651531 4.731561 5.437055 5.220483 47 H 4.007914 4.726961 5.639188 5.960625 5.406473 48 H 2.667117 3.193532 3.929038 4.235720 3.846381 31 32 33 34 35 31 C 0.000000 32 H 6.481740 0.000000 33 H 3.107347 4.163281 0.000000 34 H 4.433107 5.030984 4.970590 0.000000 35 H 2.836170 7.123973 4.778662 3.471147 0.000000 36 H 7.863423 8.743778 8.555300 5.208422 5.210380 37 H 9.137372 8.346745 9.252702 5.621176 6.811864 38 H 11.028336 9.068960 10.865382 7.011531 8.937387 39 H 9.428828 7.316063 9.450766 5.007338 8.085861 40 H 7.120090 6.420984 7.548504 2.737558 5.634690 41 H 3.369811 5.287562 4.234414 3.175234 4.524095 42 H 3.390719 7.994892 4.850348 6.934043 6.067832 43 H 2.136576 8.009520 4.115065 6.555433 4.580342 44 H 2.809851 5.155899 2.682528 3.640658 2.560294 45 H 4.107275 4.599428 3.789508 2.553836 3.020397 46 H 4.246648 7.419778 6.250454 2.644607 3.063061 47 H 4.428965 8.597375 6.832640 3.871385 2.513694 48 H 3.064614 7.889866 5.736210 3.741601 2.475812 36 37 38 39 40 36 H 0.000000 37 H 2.315412 0.000000 38 H 4.713168 2.456946 0.000000 39 H 6.300553 4.960062 4.306629 0.000000 40 H 4.761953 4.301221 4.959117 2.472222 0.000000 41 H 8.205051 8.796280 10.076236 7.312912 5.416312 42 H 11.097684 12.238979 13.908831 11.558941 9.481654 43 H 9.738707 11.164113 13.127347 11.532972 9.231368 44 H 6.040130 7.086497 9.030743 8.274080 6.092118 45 H 4.833917 5.502636 7.310672 6.641559 4.577706 46 H 5.802943 6.885705 8.470924 6.406728 4.067076 47 H 5.368689 6.975965 8.885529 7.578973 5.186813 48 H 6.700878 8.116469 9.935452 8.110174 5.722275 41 42 43 44 45 41 H 0.000000 42 H 4.291619 0.000000 43 H 4.954078 2.522238 0.000000 44 H 4.479407 5.990828 4.534589 0.000000 45 H 4.567126 7.200019 6.087119 1.771934 0.000000 46 H 3.491537 6.391674 6.055573 4.766471 4.407600 47 H 4.895216 6.874249 5.986260 4.908793 4.822352 48 H 3.557748 5.132129 4.542387 4.415379 4.737460 46 47 48 46 H 0.000000 47 H 1.775440 0.000000 48 H 1.775016 1.770911 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293571 0.0726518 0.0656529 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.1627306166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000550 -0.001448 0.002500 Rot= 1.000000 0.000072 0.000012 -0.000014 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 2.89D-15 for 80. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2231 1127. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3407 3306. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20977941 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000012451 0.000052479 0.000037887 2 9 -0.000046811 0.000066355 -0.000045296 3 9 0.000042978 -0.000019776 -0.000024114 4 8 0.000079476 0.000027354 0.000092828 5 7 0.000092433 -0.000019731 0.000027654 6 7 0.000004393 -0.000028222 -0.000019159 7 7 0.000111228 -0.000003248 -0.000072369 8 7 -0.000124708 -0.000143778 0.000137082 9 7 0.000087618 -0.000007932 0.000016235 10 6 -0.000059074 0.000071208 0.000038183 11 6 -0.000045638 0.000125362 0.000017471 12 6 -0.000044638 0.000112233 0.000061787 13 6 0.000058765 0.000007068 -0.000122172 14 6 -0.000110623 -0.000097944 0.000078863 15 6 -0.000067310 -0.000036343 -0.000025046 16 6 -0.000160067 -0.000096123 0.000041870 17 6 -0.000045826 0.000001013 -0.000003640 18 6 -0.000021214 0.000003634 -0.000086466 19 6 -0.000154313 -0.000009115 -0.000016496 20 6 -0.000014779 0.000004942 -0.000023982 21 6 -0.000022746 0.000002823 0.000062145 22 6 -0.000037646 0.000013503 0.000062893 23 6 0.000072093 0.000003507 -0.000038529 24 6 0.000031429 -0.000009864 -0.000033604 25 6 0.000047075 -0.000025441 -0.000034645 26 6 -0.000051855 0.000125810 -0.000061556 27 6 -0.000005539 -0.000001157 0.000002090 28 6 -0.000011596 0.000010319 -0.000010101 29 6 -0.000032861 0.000014083 0.000028851 30 6 -0.000017975 0.000025634 0.000008148 31 6 0.000060809 -0.000136781 -0.000064312 32 1 -0.000003256 -0.000011427 -0.000005527 33 1 0.000013562 0.000023956 0.000030355 34 1 0.000376970 0.000006794 -0.000011313 35 1 0.000005223 -0.000083877 0.000049451 36 1 -0.000016930 0.000002793 -0.000007723 37 1 0.000014237 -0.000022365 0.000013591 38 1 -0.000015400 0.000002998 -0.000000451 39 1 0.000000769 -0.000001931 -0.000018825 40 1 0.000000657 -0.000015568 0.000024720 41 1 -0.000011249 0.000001522 -0.000015592 42 1 0.000002312 0.000002059 -0.000009082 43 1 0.000006052 0.000001233 0.000000086 44 1 0.000043986 0.000015474 -0.000003987 45 1 0.000001523 0.000064684 -0.000062025 46 1 -0.000024775 -0.000028322 -0.000030730 47 1 0.000009102 0.000021770 0.000002436 48 1 -0.000003409 -0.000011664 0.000012114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376970 RMS 0.000061222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000750182 RMS 0.000123335 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= -3.87D-06 DEPred=-4.81D-06 R= 8.04D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-02 DXNew= 1.2690D-01 4.3395D-02 Trust test= 8.04D-01 RLast= 1.45D-02 DXMaxT set to 7.55D-02 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00235 0.00311 0.00574 0.00706 0.00830 Eigenvalues --- 0.00987 0.01168 0.01246 0.01513 0.01573 Eigenvalues --- 0.01704 0.01789 0.01818 0.02017 0.02058 Eigenvalues --- 0.02068 0.02128 0.02136 0.02147 0.02163 Eigenvalues --- 0.02173 0.02174 0.02196 0.02203 0.02209 Eigenvalues --- 0.02228 0.02228 0.02232 0.02243 0.02248 Eigenvalues --- 0.02256 0.02261 0.02367 0.02461 0.02495 Eigenvalues --- 0.02773 0.02911 0.04141 0.04454 0.04993 Eigenvalues --- 0.05386 0.05531 0.05580 0.05615 0.05903 Eigenvalues --- 0.06836 0.07412 0.08463 0.09581 0.12715 Eigenvalues --- 0.15665 0.15698 0.15899 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16008 0.16012 0.16023 0.16243 0.16817 Eigenvalues --- 0.18439 0.18858 0.20290 0.21785 0.22027 Eigenvalues --- 0.22279 0.22738 0.22925 0.23491 0.23587 Eigenvalues --- 0.23855 0.24027 0.24582 0.24889 0.24987 Eigenvalues --- 0.24999 0.25001 0.25100 0.25689 0.25776 Eigenvalues --- 0.26228 0.27402 0.28944 0.29174 0.30082 Eigenvalues --- 0.30129 0.31808 0.33285 0.34409 0.34422 Eigenvalues --- 0.34499 0.34559 0.34588 0.34765 0.35326 Eigenvalues --- 0.35391 0.35414 0.35448 0.35485 0.35492 Eigenvalues --- 0.35648 0.35764 0.35815 0.35891 0.35987 Eigenvalues --- 0.37332 0.38773 0.41088 0.41629 0.42353 Eigenvalues --- 0.42839 0.43054 0.45167 0.45398 0.46393 Eigenvalues --- 0.46620 0.46716 0.46898 0.46917 0.47444 Eigenvalues --- 0.47633 0.47996 0.48273 0.49744 0.51851 Eigenvalues --- 0.52420 0.53418 0.54218 0.56186 0.59344 Eigenvalues --- 0.63087 0.64160 1.26100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.92891465D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61754 0.17862 0.36257 -0.05102 2.85708 RFO-DIIS coefs: -0.95890 -0.68642 -0.48577 -0.83369 Iteration 1 RMS(Cart)= 0.00090686 RMS(Int)= 0.00000952 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28263 0.00005 -0.00007 -0.00003 -0.00009 3.28253 R2 3.24039 -0.00006 0.00003 -0.00006 -0.00003 3.24036 R3 2.55936 0.00003 0.00002 -0.00001 0.00001 2.55937 R4 2.54122 0.00005 0.00004 -0.00006 -0.00002 2.54120 R5 2.65289 0.00037 0.00019 -0.00010 0.00009 2.65298 R6 1.84911 -0.00009 -0.00002 0.00014 0.00012 1.84923 R7 2.55215 -0.00002 -0.00001 -0.00003 -0.00005 2.55211 R8 2.54269 0.00012 -0.00002 0.00006 0.00004 2.54273 R9 2.73275 0.00018 -0.00006 0.00008 0.00003 2.73278 R10 2.49782 0.00002 0.00001 0.00000 0.00001 2.49783 R11 2.56655 0.00000 -0.00005 0.00006 0.00002 2.56656 R12 2.49893 0.00005 -0.00001 -0.00001 -0.00002 2.49891 R13 2.46632 0.00002 -0.00009 0.00015 0.00007 2.46639 R14 2.60541 -0.00001 -0.00010 0.00007 -0.00003 2.60538 R15 2.19807 0.00007 -0.00004 0.00005 0.00002 2.19809 R16 2.04459 -0.00001 -0.00001 0.00000 -0.00000 2.04458 R17 2.04291 -0.00002 0.00003 -0.00005 -0.00001 2.04290 R18 2.93659 0.00028 -0.00015 0.00027 0.00012 2.93671 R19 2.06192 -0.00002 0.00005 -0.00009 -0.00004 2.06188 R20 2.06217 -0.00008 0.00011 -0.00013 -0.00002 2.06215 R21 2.95813 0.00075 -0.00033 0.00054 0.00021 2.95834 R22 2.88118 0.00020 0.00006 0.00009 0.00014 2.88132 R23 2.89965 0.00007 0.00006 -0.00002 0.00004 2.89968 R24 2.84309 0.00023 -0.00035 0.00036 0.00001 2.84310 R25 2.06636 -0.00006 0.00010 -0.00013 -0.00004 2.06632 R26 2.06447 -0.00001 -0.00000 0.00001 0.00001 2.06448 R27 2.06548 -0.00002 0.00006 -0.00009 -0.00003 2.06545 R28 2.06497 -0.00002 -0.00006 0.00006 0.00000 2.06497 R29 2.59228 0.00002 0.00008 -0.00005 0.00002 2.59229 R30 2.04203 0.00000 -0.00002 0.00003 0.00000 2.04203 R31 2.77671 0.00004 -0.00002 0.00002 0.00001 2.77672 R32 2.70055 -0.00004 0.00012 -0.00017 -0.00005 2.70050 R33 2.65156 0.00008 -0.00012 0.00018 0.00006 2.65162 R34 2.65044 0.00006 -0.00018 0.00024 0.00006 2.65050 R35 2.61767 -0.00000 0.00008 -0.00010 -0.00003 2.61764 R36 2.05046 -0.00001 0.00002 -0.00003 -0.00001 2.05044 R37 2.65091 0.00007 -0.00016 0.00022 0.00007 2.65097 R38 2.04967 0.00000 -0.00001 0.00002 0.00000 2.04968 R39 2.64917 0.00003 -0.00009 0.00012 0.00003 2.64920 R40 2.61954 -0.00002 0.00008 -0.00010 -0.00002 2.61952 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 2.63789 0.00003 -0.00002 0.00002 0.00001 2.63790 R44 2.63960 0.00004 0.00001 0.00001 0.00002 2.63962 R45 2.62035 0.00002 -0.00004 0.00007 0.00003 2.62038 R46 2.04616 -0.00001 -0.00003 0.00003 0.00000 2.04616 R47 2.61980 -0.00000 -0.00006 0.00008 0.00001 2.61982 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 2.61857 -0.00001 -0.00000 -0.00001 -0.00001 2.61856 R51 2.04929 -0.00000 0.00001 -0.00001 -0.00000 2.04929 A1 1.56448 0.00005 -0.00023 0.00022 -0.00000 1.56447 A2 1.85211 0.00062 0.00099 -0.00065 0.00035 1.85246 A3 1.91338 -0.00004 0.00003 -0.00001 0.00002 1.91339 A4 2.11146 -0.00000 0.00010 -0.00001 0.00008 2.11154 A5 2.25788 0.00004 -0.00011 0.00004 -0.00008 2.25780 A6 1.78784 0.00001 -0.00009 0.00006 -0.00002 1.78782 A7 1.78501 -0.00004 -0.00006 0.00003 -0.00003 1.78498 A8 1.96106 0.00002 -0.00012 0.00005 -0.00007 1.96099 A9 2.01006 0.00005 0.00009 -0.00006 0.00003 2.01009 A10 2.12160 -0.00003 -0.00002 -0.00002 -0.00004 2.12156 A11 2.15149 -0.00002 -0.00006 0.00008 0.00001 2.15150 A12 1.92849 0.00002 0.00003 -0.00001 0.00000 1.92849 A13 2.14602 0.00001 0.00012 -0.00013 -0.00003 2.14599 A14 2.20862 -0.00003 -0.00010 0.00015 0.00003 2.20865 A15 1.96828 0.00018 0.00016 -0.00011 0.00004 1.96832 A16 1.89856 -0.00010 -0.00027 0.00026 -0.00001 1.89855 A17 1.85815 -0.00005 -0.00003 0.00013 0.00010 1.85825 A18 1.92925 -0.00001 -0.00002 -0.00001 -0.00004 1.92921 A19 1.91216 -0.00004 0.00001 -0.00002 -0.00001 1.91215 A20 1.89490 0.00002 0.00016 -0.00026 -0.00010 1.89481 A21 1.91729 -0.00014 -0.00024 0.00025 -0.00000 1.91728 A22 1.92461 0.00036 -0.00005 0.00026 0.00019 1.92480 A23 1.87273 -0.00009 0.00041 -0.00028 0.00014 1.87287 A24 1.90659 0.00007 -0.00031 0.00032 0.00001 1.90659 A25 1.91529 0.00006 0.00018 -0.00035 -0.00017 1.91512 A26 1.92718 -0.00026 0.00005 -0.00021 -0.00016 1.92702 A27 1.94680 -0.00010 0.00041 -0.00038 0.00001 1.94681 A28 1.92627 0.00075 -0.00053 0.00061 0.00007 1.92634 A29 1.88495 -0.00025 -0.00005 0.00007 0.00002 1.88497 A30 1.91108 -0.00039 -0.00028 0.00040 0.00007 1.91116 A31 1.90255 0.00013 0.00029 -0.00033 -0.00004 1.90250 A32 1.89105 -0.00016 0.00024 -0.00039 -0.00015 1.89090 A33 1.92424 0.00007 0.00008 -0.00006 0.00002 1.92425 A34 1.92618 -0.00003 0.00002 -0.00003 -0.00001 1.92617 A35 1.93093 0.00000 0.00003 -0.00002 -0.00001 1.93092 A36 1.89645 -0.00002 -0.00008 0.00009 0.00001 1.89646 A37 1.89613 -0.00003 -0.00003 0.00005 -0.00000 1.89613 A38 1.88903 0.00000 0.00002 -0.00003 -0.00001 1.88901 A39 1.98161 -0.00007 0.00031 -0.00022 0.00005 1.98166 A40 2.14407 -0.00031 0.00018 0.00004 0.00016 2.14422 A41 2.15721 0.00037 -0.00031 0.00017 -0.00020 2.15701 A42 1.92828 -0.00003 0.00016 -0.00015 -0.00001 1.92828 A43 2.10566 -0.00001 -0.00010 0.00004 -0.00005 2.10560 A44 2.24899 0.00003 -0.00005 0.00011 0.00007 2.24905 A45 1.98924 0.00002 -0.00006 0.00009 0.00002 1.98926 A46 2.08917 -0.00002 -0.00002 -0.00000 -0.00003 2.08915 A47 2.20470 0.00000 0.00009 -0.00009 0.00000 2.20470 A48 2.11468 0.00004 0.00009 -0.00013 -0.00004 2.11465 A49 2.09400 -0.00004 0.00001 -0.00000 0.00000 2.09400 A50 2.07450 -0.00000 -0.00009 0.00013 0.00004 2.07454 A51 2.10885 -0.00001 0.00006 -0.00008 -0.00002 2.10883 A52 2.09848 0.00003 -0.00009 0.00013 0.00004 2.09852 A53 2.07570 -0.00002 0.00004 -0.00005 -0.00002 2.07568 A54 2.09039 -0.00002 0.00008 -0.00012 -0.00004 2.09036 A55 2.09916 -0.00001 0.00008 -0.00010 -0.00002 2.09914 A56 2.09359 0.00002 -0.00016 0.00022 0.00006 2.09365 A57 2.09410 -0.00002 0.00009 -0.00014 -0.00005 2.09405 A58 2.09554 -0.00001 0.00010 -0.00011 -0.00002 2.09553 A59 2.09353 0.00003 -0.00018 0.00025 0.00007 2.09360 A60 2.09017 -0.00002 0.00013 -0.00017 -0.00004 2.09013 A61 2.09353 0.00003 -0.00015 0.00021 0.00006 2.09359 A62 2.09947 -0.00001 0.00003 -0.00005 -0.00002 2.09945 A63 2.10888 0.00001 0.00001 -0.00002 -0.00001 2.10887 A64 2.08333 0.00000 -0.00012 0.00018 0.00006 2.08339 A65 2.09094 -0.00002 0.00011 -0.00016 -0.00005 2.09088 A66 2.10015 -0.00008 0.00004 0.00000 0.00002 2.10017 A67 2.14097 0.00016 -0.00001 0.00005 0.00002 2.14099 A68 2.04198 -0.00007 0.00002 -0.00005 -0.00004 2.04194 A69 2.09483 0.00004 -0.00002 0.00004 0.00002 2.09485 A70 2.08679 -0.00001 0.00007 -0.00009 -0.00004 2.08675 A71 2.10157 -0.00003 -0.00002 0.00006 0.00002 2.10159 A72 2.06967 -0.00000 -0.00003 0.00004 0.00002 2.06969 A73 2.07626 0.00001 -0.00004 0.00006 0.00001 2.07627 A74 2.13725 -0.00001 0.00007 -0.00010 -0.00003 2.13722 A75 2.06201 -0.00000 -0.00006 0.00010 0.00003 2.06204 A76 2.10159 -0.00000 0.00005 -0.00007 -0.00002 2.10157 A77 2.11958 0.00000 0.00002 -0.00003 -0.00001 2.11957 A78 2.08268 0.00001 0.00004 -0.00007 -0.00003 2.08265 A79 2.11908 -0.00001 -0.00000 -0.00001 -0.00001 2.11907 A80 2.08143 -0.00000 -0.00004 0.00009 0.00004 2.08147 A81 2.08274 0.00009 0.00004 -0.00007 -0.00003 2.08271 A82 2.05282 -0.00013 0.00001 -0.00002 -0.00001 2.05281 A83 2.14762 0.00003 -0.00004 0.00008 0.00005 2.14767 A84 3.14039 0.00009 0.00032 0.00082 0.00114 3.14153 A85 3.14287 -0.00006 -0.00071 -0.00147 -0.00218 3.14069 D1 0.00208 -0.00001 -0.00062 -0.00029 -0.00091 0.00117 D2 3.11847 -0.00011 0.00006 -0.00056 -0.00053 3.11794 D3 0.00646 -0.00001 0.00021 0.00055 0.00075 0.00721 D4 -3.11284 0.00002 0.00020 0.00028 0.00048 -3.11236 D5 1.27651 0.00000 0.00039 -0.00056 -0.00017 1.27634 D6 -0.82579 -0.00022 0.00099 -0.00129 -0.00029 -0.82608 D7 -2.92548 -0.00005 0.00072 -0.00101 -0.00029 -2.92577 D8 0.00211 -0.00001 0.00011 -0.00002 0.00008 0.00219 D9 3.11352 0.00002 0.00010 0.00051 0.00064 3.11416 D10 -0.00336 0.00003 0.00031 0.00021 0.00052 -0.00285 D11 -3.13351 0.00002 -0.00007 -0.00003 -0.00011 -3.13362 D12 -3.11148 0.00001 0.00024 -0.00038 -0.00011 -3.11159 D13 0.04156 -0.00000 -0.00014 -0.00061 -0.00074 0.04082 D14 -1.56633 0.00002 0.00021 0.00036 0.00057 -1.56577 D15 2.57010 -0.00001 0.00034 0.00026 0.00059 2.57068 D16 0.53115 0.00005 0.00028 0.00036 0.00065 0.53180 D17 1.53848 0.00005 0.00025 0.00101 0.00126 1.53974 D18 -0.60827 0.00002 0.00038 0.00090 0.00128 -0.60699 D19 -2.64722 0.00007 0.00033 0.00101 0.00134 -2.64588 D20 -0.00025 -0.00002 -0.00049 -0.00017 -0.00065 -0.00090 D21 3.13310 0.00002 0.00017 0.00005 0.00022 3.13332 D22 -0.00168 0.00004 0.00067 0.00029 0.00095 -0.00072 D23 -3.13487 0.00000 -0.00000 0.00006 0.00006 -3.13481 D24 0.00295 -0.00004 -0.00055 -0.00029 -0.00084 0.00210 D25 3.13258 -0.00003 -0.00014 -0.00005 -0.00019 3.13240 D26 -0.01007 0.00003 0.00085 -0.00006 0.00080 -0.00928 D27 -3.12625 0.00014 0.00023 0.00022 0.00041 -3.12584 D28 0.01538 -0.00004 -0.00071 0.00051 -0.00020 0.01518 D29 -3.13837 -0.00007 -0.00062 0.00029 -0.00034 -3.13871 D30 0.92429 -0.00017 0.00058 -0.00040 0.00017 0.92447 D31 3.03747 0.00022 0.00013 0.00027 0.00041 3.03788 D32 -1.13063 -0.00001 0.00011 -0.00000 0.00011 -1.13052 D33 3.05384 -0.00018 0.00033 -0.00015 0.00017 3.05401 D34 -1.11617 0.00022 -0.00012 0.00052 0.00040 -1.11576 D35 0.99892 -0.00002 -0.00014 0.00025 0.00010 0.99902 D36 -1.14186 -0.00019 0.00051 -0.00049 0.00002 -1.14184 D37 0.97131 0.00020 0.00006 0.00019 0.00026 0.97157 D38 3.08640 -0.00003 0.00004 -0.00008 -0.00004 3.08635 D39 -1.05713 0.00001 -0.00012 -0.00014 -0.00027 -1.05739 D40 1.07147 -0.00003 -0.00066 0.00053 -0.00011 1.07135 D41 3.13576 0.00006 -0.00069 0.00045 -0.00023 3.13552 D42 3.11734 -0.00008 0.00045 -0.00082 -0.00038 3.11696 D43 -1.03725 -0.00011 -0.00010 -0.00014 -0.00023 -1.03748 D44 1.02704 -0.00002 -0.00012 -0.00022 -0.00035 1.02669 D45 1.00949 -0.00004 0.00039 -0.00046 -0.00008 1.00942 D46 3.13809 -0.00008 -0.00015 0.00022 0.00008 3.13817 D47 -1.08081 0.00001 -0.00018 0.00014 -0.00004 -1.08085 D48 -0.01231 0.00014 -0.00058 0.00019 -0.00038 -0.01269 D49 -3.13923 0.00012 -0.00029 -0.00029 -0.00058 -3.13981 D50 2.07016 -0.00005 -0.00053 0.00013 -0.00040 2.06977 D51 -1.05675 -0.00007 -0.00025 -0.00035 -0.00060 -1.05735 D52 -2.11038 -0.00009 -0.00077 0.00017 -0.00060 -2.11098 D53 1.04590 -0.00011 -0.00049 -0.00031 -0.00081 1.04509 D54 1.00604 0.00030 -0.00068 0.00069 0.00001 1.00605 D55 3.10120 0.00031 -0.00071 0.00074 0.00003 3.10123 D56 -1.09177 0.00029 -0.00067 0.00068 0.00000 -1.09177 D57 -1.13129 -0.00031 -0.00004 -0.00011 -0.00014 -1.13143 D58 0.96387 -0.00031 -0.00006 -0.00006 -0.00012 0.96375 D59 3.05408 -0.00033 -0.00003 -0.00012 -0.00015 3.05393 D60 3.08592 0.00003 -0.00031 0.00032 0.00002 3.08594 D61 -1.10210 0.00003 -0.00033 0.00038 0.00004 -1.10206 D62 0.98811 0.00001 -0.00030 0.00032 0.00001 0.98812 D63 2.38271 -0.00008 -0.00058 0.00017 -0.00041 2.38230 D64 -0.78662 -0.00019 0.00015 -0.00014 0.00001 -0.78661 D65 -1.75094 0.00003 -0.00068 0.00038 -0.00030 -1.75124 D66 1.36291 -0.00008 0.00005 0.00007 0.00012 1.36304 D67 0.32216 -0.00012 -0.00037 -0.00003 -0.00039 0.32177 D68 -2.84717 -0.00023 0.00037 -0.00034 0.00003 -2.84714 D69 -0.01351 0.00003 0.00023 -0.00071 -0.00048 -0.01399 D70 3.14119 0.00006 0.00014 -0.00047 -0.00033 3.14085 D71 3.10345 -0.00001 0.00023 -0.00042 -0.00019 3.10326 D72 -0.02503 0.00002 0.00014 -0.00018 -0.00004 -0.02508 D73 2.85958 0.00002 0.00014 0.00000 0.00015 2.85972 D74 -0.28200 0.00000 0.00006 0.00008 0.00014 -0.28186 D75 -0.29580 -0.00001 0.00024 -0.00025 -0.00001 -0.29581 D76 2.84581 -0.00003 0.00015 -0.00017 -0.00002 2.84579 D77 3.13154 -0.00002 -0.00008 0.00011 0.00002 3.13156 D78 -0.02950 -0.00001 -0.00013 0.00021 0.00007 -0.02943 D79 -0.01007 0.00000 0.00000 0.00003 0.00003 -0.01004 D80 3.11208 0.00001 -0.00005 0.00013 0.00008 3.11216 D81 -3.13472 0.00002 0.00012 -0.00014 -0.00003 -3.13475 D82 -0.00185 0.00001 0.00018 -0.00025 -0.00007 -0.00193 D83 0.00688 -0.00000 0.00003 -0.00007 -0.00004 0.00685 D84 3.13975 -0.00001 0.00009 -0.00017 -0.00008 3.13967 D85 0.00644 -0.00000 -0.00004 0.00001 -0.00003 0.00642 D86 3.13813 0.00001 -0.00003 0.00008 0.00004 3.13817 D87 -3.11595 -0.00001 -0.00000 -0.00008 -0.00008 -3.11603 D88 0.01573 -0.00000 0.00000 -0.00001 -0.00001 0.01572 D89 3.13819 0.00001 0.00003 0.00007 0.00009 3.13828 D90 0.00048 0.00000 0.00006 -0.00003 0.00003 0.00051 D91 0.00647 0.00000 0.00003 -0.00000 0.00002 0.00649 D92 -3.13124 -0.00001 0.00006 -0.00009 -0.00004 -3.13128 D93 -3.14132 -0.00001 0.00000 -0.00010 -0.00010 -3.14142 D94 0.00389 -0.00000 -0.00004 -0.00000 -0.00004 0.00385 D95 -0.00362 -0.00000 -0.00003 -0.00000 -0.00003 -0.00365 D96 -3.14159 0.00001 -0.00007 0.00009 0.00002 -3.14157 D97 -0.00013 0.00000 -0.00002 0.00005 0.00004 -0.00009 D98 -3.13296 0.00001 -0.00007 0.00016 0.00008 -3.13288 D99 3.13783 -0.00001 0.00002 -0.00005 -0.00002 3.13781 D100 0.00500 0.00000 -0.00003 0.00006 0.00002 0.00503 D101 -3.12768 -0.00001 0.00008 -0.00014 -0.00007 -3.12775 D102 0.01421 -0.00001 -0.00003 -0.00001 -0.00003 0.01418 D103 0.00005 0.00001 -0.00018 0.00031 0.00012 0.00017 D104 -3.14125 0.00002 -0.00029 0.00044 0.00017 -3.14109 D105 -0.01207 0.00002 -0.00035 0.00043 0.00007 -0.01200 D106 3.12829 0.00000 0.00004 0.00002 0.00005 3.12834 D107 -3.13945 0.00000 -0.00010 -0.00003 -0.00013 -3.13957 D108 0.00091 -0.00002 0.00029 -0.00044 -0.00015 0.00076 D109 3.14070 0.00000 0.00006 -0.00008 -0.00002 3.14069 D110 -0.00080 0.00000 -0.00003 0.00001 -0.00003 -0.00082 D111 -0.00118 -0.00000 0.00014 -0.00021 -0.00006 -0.00124 D112 3.14050 -0.00000 0.00004 -0.00012 -0.00007 3.14043 D113 -3.14091 -0.00001 0.00007 -0.00013 -0.00006 -3.14098 D114 0.00072 -0.00000 -0.00005 0.00005 0.00001 0.00073 D115 0.00059 -0.00001 0.00017 -0.00023 -0.00006 0.00053 D116 -3.14096 -0.00000 0.00005 -0.00004 0.00001 -3.14095 D117 0.00036 -0.00000 -0.00007 0.00010 0.00003 0.00039 D118 -3.14057 0.00000 -0.00004 0.00011 0.00006 -3.14051 D119 -3.14128 -0.00000 0.00003 -0.00008 -0.00004 -3.14132 D120 0.00098 -0.00000 0.00006 -0.00008 -0.00001 0.00097 D121 3.13925 -0.00001 0.00022 -0.00017 0.00005 3.13930 D122 -0.00113 0.00001 -0.00016 0.00024 0.00007 -0.00106 D123 -0.00299 -0.00001 0.00019 -0.00017 0.00002 -0.00297 D124 3.13981 0.00001 -0.00019 0.00023 0.00004 3.13985 Item Value Threshold Converged? Maximum Force 0.000750 0.000002 NO RMS Force 0.000123 0.000001 NO Maximum Displacement 0.003445 0.000006 NO RMS Displacement 0.000907 0.000004 NO Predicted change in Energy=-1.511360D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.980379 7.945150 6.684174 2 9 0 -1.993522 10.826271 2.799549 3 9 0 2.384232 9.356062 -0.043435 4 8 0 1.070938 8.410164 4.471829 5 7 0 1.118970 11.186854 5.104200 6 7 0 2.122587 10.905148 5.962856 7 7 0 2.711471 12.601369 4.586330 8 7 0 -0.495642 7.381395 6.484168 9 7 0 3.789542 4.266772 11.979637 10 6 0 3.050621 11.778684 5.612380 11 6 0 1.487614 12.195282 4.293214 12 6 0 -0.109497 10.424013 5.118941 13 6 0 -0.061030 9.187283 4.179157 14 6 0 -1.364368 8.341704 4.371665 15 6 0 -1.387572 7.122280 3.440540 16 6 0 -1.486356 7.885317 5.800076 17 6 0 -2.193363 7.250201 8.039877 18 6 0 -0.869346 7.023153 7.761994 19 6 0 2.999006 4.734937 11.266293 20 6 0 0.124086 6.440902 8.674762 21 6 0 -0.110542 6.374536 10.056592 22 6 0 0.825743 5.813455 10.909426 23 6 0 2.028170 5.311056 10.390090 24 6 0 2.278101 5.378901 9.012322 25 6 0 1.331997 5.939247 8.168269 26 6 0 0.065962 9.646201 2.730686 27 6 0 1.180821 9.285400 1.972070 28 6 0 1.297753 9.719945 0.660473 29 6 0 0.337932 10.513404 0.051271 30 6 0 -0.778994 10.880521 0.795470 31 6 0 -0.893789 10.446330 2.106355 32 1 0 4.004167 11.826646 6.121354 33 1 0 0.841738 12.599224 3.526173 34 1 0 0.881808 7.963344 5.321640 35 1 0 -2.219944 8.982296 4.140867 36 1 0 -2.743544 7.031792 8.943915 37 1 0 -1.025345 6.780610 10.475602 38 1 0 0.636451 5.769682 11.976524 39 1 0 3.207900 4.990385 8.610740 40 1 0 1.521074 5.984722 7.101624 41 1 0 1.950313 8.665477 2.414777 42 1 0 0.462790 10.833935 -0.976866 43 1 0 -1.562423 11.498921 0.371414 44 1 0 -0.934951 11.082123 4.843237 45 1 0 -0.256827 10.094675 6.148814 46 1 0 -0.509519 6.496219 3.615387 47 1 0 -2.284732 6.524187 3.619462 48 1 0 -1.389460 7.436836 2.394059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.936098 0.000000 3 F 8.719544 5.422988 0.000000 4 O 4.639384 4.245587 4.796568 0.000000 5 N 5.459820 3.889606 5.608104 2.848194 0.000000 6 N 5.943244 5.191828 6.208354 3.090966 1.350517 7 N 7.647123 5.336714 5.663375 4.502295 2.192054 8 N 2.555727 5.261866 7.402877 2.749918 4.358074 9 N 9.349022 12.678520 13.131261 8.995870 10.113908 10 C 7.226180 5.853416 6.188813 4.070249 2.083215 11 C 6.613871 4.027845 5.260382 3.812171 1.345557 12 C 4.103252 3.015119 5.831752 2.422348 1.446124 13 C 4.042352 2.885156 4.882425 1.403895 2.499277 14 C 2.848938 3.006736 5.879969 2.438326 3.846876 15 C 3.706118 3.807571 5.599497 2.960823 5.056805 16 C 1.737042 4.231973 7.161785 2.929071 4.262876 17 C 1.714724 6.347381 9.525174 4.973142 5.923427 18 C 2.543273 6.352428 8.772283 4.063704 5.324817 19 C 8.188671 11.563540 12.232853 7.961752 9.117740 20 C 3.982827 7.631111 9.466434 4.737000 6.021858 21 C 4.698510 8.719417 10.822381 6.060467 7.014008 22 C 6.073174 9.942167 11.616544 6.945910 7.915810 23 C 6.764453 10.208228 11.195861 6.748821 7.955645 24 C 6.297422 9.301567 9.891198 5.591232 7.095726 25 C 4.982246 7.985313 8.956221 4.453903 6.080401 26 C 5.272935 2.374612 3.626886 2.359946 3.019272 27 C 6.427735 3.624287 2.348500 2.650831 3.664640 28 C 7.598506 4.078246 1.344743 4.036509 4.683000 29 C 7.848727 3.617540 2.352818 4.949975 5.157096 30 C 6.938251 2.344003 3.610227 4.800055 4.718183 31 C 5.618380 1.354358 4.068870 3.688034 3.686007 32 H 8.010410 6.928738 6.836124 4.795530 3.125428 33 H 6.800144 3.421993 5.063545 4.300584 2.135840 34 H 4.095525 4.777532 5.742906 0.978569 3.239528 35 H 2.849973 2.291429 6.232697 3.356601 4.115389 36 H 2.448825 7.260430 10.605130 6.037362 6.850326 37 H 4.421904 8.730780 11.353779 6.564689 7.270835 38 H 6.769276 10.802904 12.664765 7.967520 8.763985 39 H 7.122997 9.740754 9.727913 5.778587 7.419952 40 H 4.927538 7.368910 7.947506 3.605720 5.586911 41 H 6.561886 4.513415 2.589980 2.251655 3.779083 42 H 8.882119 4.504980 2.597565 5.994397 6.126540 43 H 7.381790 2.556197 4.509993 5.769611 5.448533 44 H 4.172940 2.315749 6.154333 3.361681 2.073080 45 H 3.510671 3.843035 6.772347 2.722649 2.043744 46 H 4.197857 4.649431 5.471697 2.625742 5.183686 47 H 3.448989 4.389190 6.575375 3.942583 5.960713 48 H 4.603748 3.466639 4.885239 3.364232 5.263052 6 7 8 9 10 6 N 0.000000 7 N 2.262472 0.000000 8 N 4.420828 6.413696 0.000000 9 N 9.113090 11.193245 7.633076 0.000000 10 C 1.321796 1.358165 5.715955 9.875059 0.000000 11 C 2.203484 1.322365 5.648637 11.280126 2.087281 12 C 2.434314 3.603113 3.357153 10.009159 3.473465 13 C 3.301639 4.416847 2.960270 9.994289 4.295562 14 C 4.611072 5.899432 2.477811 10.052317 5.730997 15 C 5.743986 6.937968 3.182193 10.386174 6.789443 16 C 4.708539 6.429314 1.305156 8.894713 5.981445 17 C 6.024954 8.038618 2.306447 7.760006 7.341611 18 C 5.220961 7.350074 1.378706 6.862316 6.527024 19 C 8.183279 10.324018 6.487297 1.163178 9.032374 20 C 5.592668 7.833339 2.463187 5.393014 6.814302 21 C 6.501691 8.755626 3.731525 4.832331 7.677812 22 C 7.216349 9.466430 4.877233 3.510225 8.282073 23 C 7.134646 9.343404 5.090398 2.592223 8.105685 24 C 6.313702 8.481820 4.253845 3.510875 7.287908 25 C 5.490814 7.688765 2.873369 4.833552 6.601913 26 C 4.032565 4.378944 4.419658 11.329007 4.664743 27 C 4.408728 4.491425 5.176368 11.495366 4.792126 28 C 5.495482 5.070853 6.526907 12.808965 5.642014 29 C 6.187511 5.528114 7.203228 13.900357 6.315500 30 C 5.926352 5.432796 6.684718 13.773118 6.218943 31 C 4.917483 4.877742 5.358881 12.553973 5.442953 32 H 2.101101 2.151176 6.335627 9.566464 1.081945 33 H 3.232320 2.149381 6.145247 12.230305 3.147175 34 H 3.256516 5.039804 1.894071 8.151594 4.398306 35 H 5.086706 6.133105 3.320717 10.945154 6.145240 36 H 6.897016 8.931178 3.350469 7.716356 8.197832 37 H 6.876493 9.084523 4.071004 5.636013 8.077448 38 H 8.046478 10.275828 5.834829 3.492954 9.079573 39 H 6.570663 8.623769 4.894431 3.494480 7.422661 40 H 5.086178 7.178007 2.529643 5.647327 6.174736 41 H 4.199366 4.559194 4.918487 10.687279 4.596455 42 H 7.135807 6.255361 8.276815 14.901875 7.141959 43 H 6.722804 6.103038 7.447000 14.686672 6.987572 44 H 3.260890 3.958599 4.071982 10.940660 4.118441 45 H 2.520527 4.187561 2.744337 9.183466 3.750047 46 H 5.645994 6.970679 3.002272 9.665042 6.675852 47 H 6.641444 7.926476 3.484565 10.577582 7.749028 48 H 6.090975 6.949539 4.187001 11.347011 6.994537 11 12 13 14 15 11 C 0.000000 12 C 2.523883 0.000000 13 C 3.385169 1.554041 0.000000 14 C 4.794792 2.543449 1.565489 0.000000 15 C 5.893140 3.918155 2.563105 1.534446 0.000000 16 C 5.448939 2.967265 2.520724 1.504503 2.481812 17 C 7.213938 4.790349 4.817083 3.915915 4.671141 18 C 6.658725 4.373665 4.263045 3.671233 4.353544 19 C 10.323028 8.934110 8.911493 8.920970 9.283528 20 C 7.360032 5.344492 5.271370 4.934084 5.490579 21 C 8.345761 6.385817 6.515999 6.144935 6.779533 22 C 9.216293 7.460672 7.580607 7.343769 7.899116 23 C 9.211768 7.648330 7.613513 7.544241 7.952614 24 C 8.328139 6.805306 6.582917 6.601627 6.893568 25 C 7.360587 5.611544 5.329472 5.239883 5.580953 26 C 3.310651 2.517845 1.524730 2.537788 2.997804 27 C 3.734869 3.586664 2.534374 3.623065 3.664987 28 C 4.400017 4.728002 3.809351 4.770680 4.656996 29 C 4.705801 5.088169 4.353988 5.126394 5.095511 30 C 4.370391 4.398753 3.851216 4.424638 4.635853 31 C 3.675904 3.113084 2.564215 3.127704 3.615686 32 H 3.132256 4.460319 5.221512 6.635315 7.641247 33 H 1.081054 2.858899 3.589251 4.869111 5.913888 34 H 4.397040 2.660576 1.921519 2.467978 3.065291 35 H 4.908409 2.736633 2.168962 1.093451 2.154752 36 H 8.135930 5.751155 5.877495 4.952117 5.668684 37 H 8.593926 6.542704 6.809346 6.309516 7.052662 38 H 10.052168 8.321399 8.541979 8.273600 8.876329 39 H 8.573853 7.260998 6.923783 7.078610 7.238390 40 H 6.816110 5.128070 4.615221 4.618855 4.812255 41 H 4.025188 3.827241 2.725953 3.862816 3.817738 42 H 5.538707 6.136320 5.437870 6.177096 6.059184 43 H 5.016788 5.079905 4.700719 5.099927 5.348373 44 H 2.722218 1.091098 2.189785 2.813659 4.225254 45 H 3.301345 1.091241 2.177440 2.730900 4.177135 46 H 6.076785 4.224720 2.785822 2.169916 1.092475 47 H 6.844404 4.710491 3.514284 2.171692 1.092989 48 H 5.875982 4.241051 2.831143 2.174935 1.092736 16 17 18 19 20 16 C 0.000000 17 C 2.433092 0.000000 18 C 2.230055 1.371783 0.000000 19 C 7.740988 6.610372 5.699140 0.000000 20 C 3.597732 2.535471 1.469377 4.229837 0.000000 21 C 4.721573 3.028543 2.502333 3.717654 1.403178 22 C 5.978617 4.406081 3.773993 2.452270 2.424816 23 C 6.328265 5.206258 4.270101 1.429045 2.800792 24 C 5.547232 4.943825 3.764746 2.452505 2.425196 25 C 4.163968 3.763409 2.487131 3.718473 1.402584 26 C 3.864138 6.247629 5.750586 10.275206 6.753471 27 C 4.871108 7.235014 6.545545 10.506907 7.357577 28 C 6.126389 8.528958 7.899405 11.841790 8.738332 29 C 6.579030 8.992984 8.549539 12.893747 9.539162 30 C 5.875176 8.225636 7.963661 12.715330 9.088950 31 C 4.533598 6.863732 6.610975 11.475119 7.760381 32 H 6.766323 7.939392 7.036787 8.818905 7.112043 33 H 5.728139 7.628722 7.208506 11.243233 8.059028 34 H 2.417269 4.165820 3.147352 7.088304 3.759708 35 H 2.120021 4.266513 4.333003 9.800469 5.701698 36 H 3.491812 1.080596 2.215769 6.606502 2.940221 37 H 4.826328 2.741813 2.728888 4.583162 2.163242 38 H 6.865182 5.069218 4.647675 2.675218 3.408033 39 H 6.190032 5.882711 4.634269 2.675978 3.408520 40 H 3.788261 4.034699 2.688594 4.592463 2.152775 41 H 4.886675 7.128450 6.264219 9.741574 6.889939 42 H 7.643329 10.059819 9.626231 13.911331 10.609778 43 H 6.521832 8.789484 8.667959 13.610897 9.867799 44 H 3.382183 5.146429 4.999868 9.849794 6.110898 45 H 2.552376 3.926490 3.523035 8.094185 4.458202 46 H 2.767069 4.793739 4.195412 8.599316 5.099195 47 H 2.691683 4.480571 4.406002 9.465375 5.600482 48 H 3.436783 5.705817 5.408916 10.260382 6.536814 21 22 23 24 25 21 C 0.000000 22 C 1.385196 0.000000 23 C 2.411700 1.402834 0.000000 24 C 2.790593 2.428412 1.401897 0.000000 25 C 2.415815 2.790351 2.411591 1.386192 0.000000 26 C 8.025201 9.064160 9.017218 7.909637 6.701616 27 C 8.689088 9.594624 9.347538 8.125878 7.043612 28 C 10.072841 10.978365 10.706879 9.463568 8.406060 29 C 10.836873 11.841748 11.696688 10.508464 9.369991 30 C 10.320809 11.425517 11.443594 10.350377 9.123082 31 C 8.966564 10.095266 10.174928 9.134118 7.874943 32 H 7.883047 8.317840 8.036142 7.273954 6.781726 33 H 9.071932 10.027928 10.081586 9.181178 8.132939 34 H 5.092038 5.987363 5.834207 4.717003 3.521780 35 H 6.800426 8.070387 8.401027 7.546386 6.172227 36 H 2.933042 4.252927 5.274619 5.287122 4.290142 37 H 1.085048 2.133101 3.389816 3.875401 3.404224 38 H 2.147088 1.084641 2.159628 3.410898 3.874964 39 H 3.875361 3.411169 2.158861 1.084776 2.148286 40 H 3.397935 3.874554 3.394846 2.142632 1.084227 41 H 8.239714 9.030933 8.652389 7.378119 6.396665 42 H 11.914368 12.908172 12.734218 11.525478 10.408986 43 H 11.053052 12.209732 12.310804 11.263639 10.003928 44 H 7.072489 8.225421 8.535390 7.760909 6.530242 45 H 5.397366 6.493398 6.789156 6.071578 4.885707 46 H 6.454697 7.446616 7.330831 6.176256 4.942685 47 H 6.796039 7.957623 8.118757 7.156400 5.840764 48 H 7.840824 8.947288 8.951852 7.841397 6.556722 26 27 28 29 30 26 C 0.000000 27 C 1.395917 0.000000 28 C 2.410089 1.386647 0.000000 29 C 2.829359 2.430622 1.386347 0.000000 30 C 2.445926 2.787413 2.382863 1.391450 0.000000 31 C 1.396824 2.381134 2.724163 2.396874 1.385683 32 H 5.635639 5.625457 6.448572 7.211920 7.220721 33 H 3.155151 3.675819 4.087840 4.084044 3.610741 34 H 3.195411 3.613427 4.998513 5.880084 5.635104 35 H 2.766721 4.044842 5.003145 5.060812 4.107466 36 H 7.302923 8.311799 9.600712 10.034752 9.223303 37 H 8.329843 9.135162 10.505866 11.156117 10.515460 38 H 10.041832 10.618178 12.003954 12.837588 12.374980 39 H 8.131631 8.162606 9.445853 10.583239 10.567282 40 H 5.884631 6.109221 7.449174 8.462640 8.308234 41 H 2.147649 1.082779 2.148329 3.405989 3.870101 42 H 3.913327 3.407309 2.149190 1.084157 2.164573 43 H 3.413264 3.871326 3.380668 2.164506 1.084437 44 H 2.743460 3.993532 4.933154 4.990652 4.055783 45 H 3.462502 4.490762 5.716557 6.140774 5.435853 46 H 3.322086 3.652022 4.731824 5.436807 5.219832 47 H 4.007824 4.727394 5.639387 5.960218 5.405536 48 H 2.666996 3.193996 3.929253 4.235305 3.845403 31 32 33 34 35 31 C 0.000000 32 H 6.481933 0.000000 33 H 3.108519 4.163268 0.000000 34 H 4.433512 5.031279 4.971588 0.000000 35 H 2.835723 7.124058 4.778484 3.471793 0.000000 36 H 7.863390 8.745803 8.555844 5.208824 5.210364 37 H 9.137785 8.349727 9.254017 5.621336 6.812000 38 H 11.028732 9.072560 10.867071 7.011408 8.937416 39 H 9.428585 7.318848 9.452300 5.006732 8.085579 40 H 7.119708 6.422987 7.549636 2.737143 5.634425 41 H 3.369789 5.286778 4.235387 3.175618 4.524467 42 H 3.390693 7.994470 4.851516 6.934483 6.067687 43 H 2.136595 8.009753 4.116207 6.555860 4.579794 44 H 2.810062 5.155849 2.681954 3.640915 2.560039 45 H 4.107415 4.599624 3.789176 2.554070 3.020441 46 H 4.245965 7.420693 6.251442 2.645666 3.063047 47 H 4.428027 8.598010 6.832978 3.872410 2.513635 48 H 3.063580 7.890144 5.736740 3.742539 2.475780 36 37 38 39 40 36 H 0.000000 37 H 2.315462 0.000000 38 H 4.713174 2.456890 0.000000 39 H 6.300638 4.960139 4.306757 0.000000 40 H 4.762076 4.301327 4.959178 2.472148 0.000000 41 H 8.205539 8.796827 10.076650 7.312851 5.416386 42 H 11.097693 12.239405 13.909247 11.558758 9.481395 43 H 9.738483 11.164476 13.127750 11.532715 9.230931 44 H 6.040840 7.087646 9.031895 8.274452 6.092280 45 H 4.835039 5.504066 7.312025 6.642227 4.578263 46 H 5.802665 6.885456 8.470521 6.406269 4.066791 47 H 5.368238 6.975562 8.884991 7.578549 5.186582 48 H 6.700613 8.116313 9.935158 8.109744 5.721977 41 42 43 44 45 41 H 0.000000 42 H 4.291640 0.000000 43 H 4.954094 2.522213 0.000000 44 H 4.479101 5.990733 4.534825 0.000000 45 H 4.566958 7.199978 6.087269 1.771846 0.000000 46 H 3.492552 6.391397 6.054667 4.766458 4.408060 47 H 4.896120 6.873794 5.984942 4.908596 4.822697 48 H 3.558662 5.131691 4.541095 4.415107 4.737631 46 47 48 46 H 0.000000 47 H 1.775438 0.000000 48 H 1.775020 1.770890 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293246 0.0726456 0.0656498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.0835479081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000926 0.000071 0.000082 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1865. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1331 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1104. Iteration 1 A^-1*A deviation from orthogonality is 4.02D-15 for 2807 2688. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20978072 A.U. after 7 cycles NFock= 7 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 -0.000039538 -0.000014159 0.000004902 2 9 -0.000044493 0.000082040 -0.000046238 3 9 0.000046957 -0.000021278 -0.000026449 4 8 0.000050357 0.000021923 0.000089808 5 7 0.000051095 0.000011899 0.000025682 6 7 -0.000009393 0.000023542 0.000023082 7 7 0.000061778 0.000074548 0.000025394 8 7 -0.000171918 -0.000185200 0.000123955 9 7 0.000012879 -0.000066176 0.000031972 10 6 0.000001683 -0.000019684 -0.000042859 11 6 -0.000018498 0.000042438 -0.000037530 12 6 -0.000036350 0.000068954 0.000051906 13 6 0.000031754 0.000019080 -0.000108069 14 6 -0.000084802 -0.000079130 0.000101677 15 6 -0.000051464 -0.000025366 -0.000011202 16 6 -0.000051762 -0.000042519 0.000036365 17 6 -0.000031732 0.000041879 0.000021884 18 6 -0.000021964 -0.000013981 -0.000077897 19 6 -0.000001046 0.000100687 -0.000051693 20 6 -0.000014624 -0.000001382 -0.000012359 21 6 -0.000012094 0.000007618 0.000033133 22 6 -0.000018608 -0.000004644 0.000034457 23 6 -0.000006530 -0.000040246 0.000000124 24 6 0.000025942 -0.000020267 -0.000014598 25 6 0.000026026 -0.000010661 -0.000021007 26 6 -0.000036550 0.000088737 -0.000052166 27 6 -0.000004806 0.000001177 0.000005269 28 6 -0.000025371 0.000014271 0.000007366 29 6 -0.000021637 0.000008012 0.000015787 30 6 -0.000010881 0.000019908 0.000008819 31 6 0.000059436 -0.000130898 -0.000039029 32 1 -0.000002402 -0.000005661 -0.000003386 33 1 0.000010494 0.000026905 0.000025101 34 1 0.000330173 0.000053384 -0.000082075 35 1 0.000007465 -0.000074707 0.000034796 36 1 -0.000009126 0.000011876 -0.000001891 37 1 0.000010510 -0.000015340 0.000008472 38 1 -0.000009024 -0.000001143 -0.000002258 39 1 -0.000002995 -0.000003523 -0.000010389 40 1 -0.000005131 -0.000009302 0.000022738 41 1 -0.000006343 0.000001651 -0.000015980 42 1 0.000002454 0.000002044 -0.000005948 43 1 0.000004373 0.000001085 0.000003291 44 1 0.000036575 0.000028723 -0.000014920 45 1 0.000006184 0.000056726 -0.000049012 46 1 -0.000025310 -0.000026913 -0.000029057 47 1 0.000001018 0.000014460 0.000005654 48 1 -0.000002764 -0.000011388 0.000014376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330173 RMS 0.000052269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000729532 RMS 0.000115325 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= -1.31D-06 DEPred=-1.51D-06 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 4.82D-03 DXNew= 1.2690D-01 1.4469D-02 Trust test= 8.65D-01 RLast= 4.82D-03 DXMaxT set to 7.55D-02 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00236 0.00311 0.00555 0.00687 0.00834 Eigenvalues --- 0.00917 0.01166 0.01229 0.01513 0.01573 Eigenvalues --- 0.01720 0.01791 0.01946 0.02058 0.02066 Eigenvalues --- 0.02111 0.02134 0.02139 0.02162 0.02173 Eigenvalues --- 0.02174 0.02191 0.02203 0.02208 0.02210 Eigenvalues --- 0.02227 0.02230 0.02238 0.02246 0.02255 Eigenvalues --- 0.02260 0.02320 0.02429 0.02477 0.02497 Eigenvalues --- 0.02907 0.04142 0.04407 0.05009 0.05117 Eigenvalues --- 0.05391 0.05558 0.05610 0.05901 0.06181 Eigenvalues --- 0.06918 0.07470 0.08435 0.09586 0.12719 Eigenvalues --- 0.15530 0.15713 0.15838 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16007 0.16014 0.16030 0.16227 0.16822 Eigenvalues --- 0.18509 0.18859 0.20760 0.21804 0.22025 Eigenvalues --- 0.22273 0.22788 0.22922 0.23412 0.23595 Eigenvalues --- 0.23798 0.23950 0.24573 0.24934 0.24986 Eigenvalues --- 0.25000 0.25006 0.25144 0.25692 0.25774 Eigenvalues --- 0.25972 0.27179 0.29002 0.29222 0.29760 Eigenvalues --- 0.30174 0.31923 0.33304 0.34341 0.34427 Eigenvalues --- 0.34505 0.34559 0.34589 0.34769 0.35325 Eigenvalues --- 0.35402 0.35415 0.35448 0.35484 0.35491 Eigenvalues --- 0.35654 0.35770 0.35821 0.35900 0.35999 Eigenvalues --- 0.37741 0.38790 0.40982 0.41621 0.42344 Eigenvalues --- 0.42826 0.43037 0.45078 0.45394 0.46146 Eigenvalues --- 0.46590 0.46648 0.46868 0.46933 0.47449 Eigenvalues --- 0.47631 0.47992 0.48217 0.49749 0.52074 Eigenvalues --- 0.52283 0.53374 0.54130 0.56098 0.59236 Eigenvalues --- 0.63114 0.63738 1.25961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.68644067D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05194 -0.05278 0.01024 0.11095 -0.05324 RFO-DIIS coefs: 2.85050 -0.92303 -0.68213 -0.50468 -0.80776 Iteration 1 RMS(Cart)= 0.00062007 RMS(Int)= 0.00000936 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28253 0.00007 -0.00013 0.00005 -0.00008 3.28246 R2 3.24036 -0.00005 0.00005 -0.00009 -0.00005 3.24031 R3 2.55937 0.00004 0.00005 -0.00003 0.00002 2.55938 R4 2.54120 0.00006 -0.00006 0.00001 -0.00005 2.54115 R5 2.65298 0.00027 -0.00004 0.00009 0.00005 2.65303 R6 1.84923 -0.00016 0.00005 0.00001 0.00006 1.84929 R7 2.55211 -0.00000 -0.00004 -0.00003 -0.00007 2.55204 R8 2.54273 0.00010 0.00003 0.00005 0.00008 2.54281 R9 2.73278 0.00016 -0.00013 0.00016 0.00003 2.73281 R10 2.49783 0.00002 0.00002 -0.00001 0.00000 2.49784 R11 2.56656 -0.00000 -0.00005 0.00008 0.00004 2.56660 R12 2.49891 0.00006 -0.00007 0.00002 -0.00005 2.49886 R13 2.46639 0.00001 -0.00001 0.00009 0.00009 2.46647 R14 2.60538 0.00000 -0.00006 0.00002 -0.00004 2.60533 R15 2.19809 0.00006 -0.00004 0.00007 0.00003 2.19812 R16 2.04458 -0.00000 -0.00001 -0.00000 -0.00001 2.04457 R17 2.04290 -0.00001 0.00002 -0.00004 -0.00002 2.04288 R18 2.93671 0.00024 -0.00010 0.00028 0.00017 2.93688 R19 2.06188 -0.00001 0.00005 -0.00010 -0.00005 2.06182 R20 2.06215 -0.00006 0.00007 -0.00010 -0.00003 2.06212 R21 2.95834 0.00067 -0.00018 0.00043 0.00024 2.95859 R22 2.88132 0.00016 0.00001 0.00018 0.00018 2.88151 R23 2.89968 0.00005 0.00002 0.00001 0.00003 2.89971 R24 2.84310 0.00023 -0.00012 0.00010 -0.00002 2.84308 R25 2.06632 -0.00006 0.00006 -0.00012 -0.00006 2.06626 R26 2.06448 -0.00001 -0.00000 0.00001 0.00001 2.06449 R27 2.06545 -0.00001 0.00004 -0.00007 -0.00004 2.06541 R28 2.06497 -0.00002 -0.00002 0.00002 -0.00000 2.06497 R29 2.59229 0.00001 0.00003 0.00001 0.00003 2.59233 R30 2.04203 0.00000 -0.00001 0.00002 0.00000 2.04203 R31 2.77672 0.00004 -0.00002 0.00004 0.00002 2.77674 R32 2.70050 -0.00002 0.00009 -0.00016 -0.00007 2.70043 R33 2.65162 0.00005 -0.00008 0.00016 0.00008 2.65170 R34 2.65050 0.00004 -0.00011 0.00019 0.00007 2.65057 R35 2.61764 0.00001 0.00002 -0.00004 -0.00002 2.61762 R36 2.05044 -0.00001 0.00002 -0.00004 -0.00002 2.05042 R37 2.65097 0.00004 -0.00009 0.00018 0.00009 2.65106 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64920 0.00001 -0.00006 0.00010 0.00004 2.64924 R40 2.61952 -0.00000 0.00003 -0.00005 -0.00002 2.61951 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 2.63790 0.00003 -0.00004 0.00006 0.00002 2.63792 R44 2.63962 0.00004 0.00002 -0.00000 0.00002 2.63963 R45 2.62038 0.00001 -0.00000 0.00004 0.00003 2.62042 R46 2.04616 -0.00001 -0.00001 0.00002 0.00001 2.04616 R47 2.61982 -0.00001 -0.00003 0.00006 0.00002 2.61984 R48 2.62946 -0.00002 0.00003 -0.00006 -0.00003 2.62943 R49 2.04876 0.00001 -0.00001 0.00003 0.00002 2.04878 R50 2.61856 -0.00000 -0.00002 0.00001 -0.00001 2.61855 R51 2.04929 -0.00000 0.00001 -0.00002 -0.00001 2.04928 A1 1.56447 0.00006 -0.00007 0.00004 -0.00002 1.56446 A2 1.85246 0.00051 0.00027 0.00009 0.00035 1.85282 A3 1.91339 -0.00004 0.00001 0.00003 0.00004 1.91343 A4 2.11154 -0.00000 0.00015 -0.00011 0.00003 2.11156 A5 2.25780 0.00004 -0.00013 0.00009 -0.00004 2.25775 A6 1.78782 0.00002 -0.00004 -0.00002 -0.00006 1.78776 A7 1.78498 -0.00003 -0.00001 -0.00005 -0.00006 1.78492 A8 1.96099 0.00004 -0.00000 -0.00012 -0.00011 1.96088 A9 2.01009 0.00003 0.00004 0.00004 0.00008 2.01017 A10 2.12156 -0.00002 -0.00001 -0.00005 -0.00007 2.12149 A11 2.15150 -0.00001 -0.00002 0.00002 -0.00000 2.15150 A12 1.92849 0.00001 0.00002 -0.00000 0.00000 1.92849 A13 2.14599 0.00001 0.00008 -0.00013 -0.00007 2.14592 A14 2.20865 -0.00003 -0.00005 0.00013 0.00007 2.20872 A15 1.96832 0.00018 0.00009 -0.00004 0.00005 1.96837 A16 1.89855 -0.00010 -0.00015 0.00016 0.00002 1.89857 A17 1.85825 -0.00005 0.00004 0.00009 0.00013 1.85839 A18 1.92921 -0.00001 -0.00010 0.00004 -0.00006 1.92915 A19 1.91215 -0.00004 0.00002 -0.00003 -0.00001 1.91214 A20 1.89481 0.00002 0.00010 -0.00024 -0.00014 1.89467 A21 1.91728 -0.00011 -0.00003 0.00008 0.00003 1.91732 A22 1.92480 0.00032 0.00001 0.00004 0.00003 1.92483 A23 1.87287 -0.00012 0.00015 -0.00003 0.00013 1.87299 A24 1.90659 0.00005 -0.00010 0.00012 0.00002 1.90661 A25 1.91512 0.00006 0.00005 -0.00022 -0.00018 1.91494 A26 1.92702 -0.00021 -0.00004 0.00001 -0.00003 1.92699 A27 1.94681 -0.00009 0.00013 -0.00012 -0.00001 1.94680 A28 1.92634 0.00073 -0.00020 0.00013 -0.00008 1.92626 A29 1.88497 -0.00024 -0.00007 0.00019 0.00013 1.88511 A30 1.91116 -0.00039 -0.00013 0.00027 0.00010 1.91126 A31 1.90250 0.00013 0.00017 -0.00017 -0.00001 1.90249 A32 1.89090 -0.00014 0.00017 -0.00032 -0.00014 1.89077 A33 1.92425 0.00007 -0.00006 0.00012 0.00005 1.92430 A34 1.92617 -0.00003 0.00008 -0.00010 -0.00002 1.92615 A35 1.93092 0.00000 0.00003 -0.00005 -0.00004 1.93089 A36 1.89646 -0.00002 -0.00002 0.00004 0.00002 1.89648 A37 1.89613 -0.00003 -0.00004 0.00006 0.00001 1.89614 A38 1.88901 0.00000 0.00005 -0.00007 -0.00002 1.88899 A39 1.98166 -0.00009 0.00011 0.00001 0.00008 1.98175 A40 2.14422 -0.00034 0.00029 -0.00013 0.00010 2.14432 A41 2.15701 0.00042 -0.00024 0.00012 -0.00018 2.15683 A42 1.92828 -0.00003 0.00006 -0.00005 -0.00000 1.92828 A43 2.10560 0.00000 -0.00004 -0.00003 -0.00007 2.10553 A44 2.24905 0.00003 -0.00001 0.00007 0.00007 2.24912 A45 1.98926 0.00002 -0.00006 0.00012 0.00006 1.98932 A46 2.08915 -0.00001 0.00001 -0.00004 -0.00003 2.08911 A47 2.20470 -0.00000 0.00006 -0.00008 -0.00002 2.20468 A48 2.11465 0.00005 0.00002 -0.00005 -0.00003 2.11461 A49 2.09400 -0.00004 0.00004 -0.00004 -0.00001 2.09399 A50 2.07454 -0.00001 -0.00005 0.00009 0.00004 2.07458 A51 2.10883 -0.00000 0.00004 -0.00006 -0.00002 2.10880 A52 2.09852 0.00002 -0.00007 0.00011 0.00004 2.09856 A53 2.07568 -0.00001 0.00003 -0.00005 -0.00001 2.07567 A54 2.09036 -0.00001 0.00006 -0.00011 -0.00005 2.09031 A55 2.09914 -0.00001 0.00006 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D44 1.02669 -0.00002 -0.00008 -0.00016 -0.00024 1.02645 D45 1.00942 -0.00004 0.00019 -0.00012 0.00006 1.00948 D46 3.13817 -0.00009 -0.00012 0.00023 0.00012 3.13829 D47 -1.08085 0.00001 -0.00004 0.00004 -0.00001 -1.08086 D48 -0.01269 0.00013 -0.00030 0.00028 -0.00001 -0.01270 D49 -3.13981 0.00012 -0.00009 -0.00006 -0.00014 -3.13995 D50 2.06977 -0.00003 -0.00023 0.00023 0.00000 2.06977 D51 -1.05735 -0.00005 -0.00002 -0.00011 -0.00013 -1.05748 D52 -2.11098 -0.00007 -0.00036 0.00024 -0.00011 -2.11109 D53 1.04509 -0.00008 -0.00014 -0.00009 -0.00024 1.04485 D54 1.00605 0.00030 -0.00047 0.00036 -0.00010 1.00595 D55 3.10123 0.00030 -0.00046 0.00042 -0.00005 3.10118 D56 -1.09177 0.00028 -0.00035 0.00024 -0.00012 -1.09189 D57 -1.13143 -0.00030 -0.00016 0.00009 -0.00006 -1.13149 D58 0.96375 -0.00030 -0.00016 0.00015 -0.00001 0.96373 D59 3.05393 -0.00031 -0.00005 -0.00003 -0.00008 3.05385 D60 3.08594 0.00002 -0.00037 0.00042 0.00005 3.08600 D61 -1.10206 0.00002 -0.00037 0.00047 0.00010 -1.10196 D62 0.98812 0.00001 -0.00025 0.00029 0.00003 0.98815 D63 2.38230 -0.00007 -0.00039 0.00034 -0.00006 2.38225 D64 -0.78661 -0.00020 -0.00007 0.00005 -0.00003 -0.78664 D65 -1.75124 0.00004 -0.00052 0.00046 -0.00006 -1.75129 D66 1.36304 -0.00009 -0.00020 0.00017 -0.00003 1.36301 D67 0.32177 -0.00011 -0.00031 0.00022 -0.00009 0.32168 D68 -2.84714 -0.00024 0.00001 -0.00007 -0.00006 -2.84720 D69 -0.01399 0.00005 0.00007 0.00018 0.00025 -0.01374 D70 3.14085 0.00008 -0.00004 0.00022 0.00018 3.14103 D71 3.10326 -0.00000 0.00004 -0.00014 -0.00010 3.10316 D72 -0.02508 0.00002 -0.00008 -0.00010 -0.00017 -0.02525 D73 2.85972 0.00002 0.00008 -0.00012 -0.00003 2.85969 D74 -0.28186 -0.00000 0.00008 -0.00014 -0.00006 -0.28192 D75 -0.29581 -0.00001 0.00020 -0.00016 0.00005 -0.29577 D76 2.84579 -0.00003 0.00020 -0.00018 0.00002 2.84581 D77 3.13156 -0.00002 0.00001 -0.00003 -0.00002 3.13153 D78 -0.02943 -0.00001 -0.00007 0.00013 0.00006 -0.02937 D79 -0.01004 0.00000 0.00002 -0.00001 0.00000 -0.01004 D80 3.11216 0.00001 -0.00007 0.00015 0.00008 3.11224 D81 -3.13475 0.00002 0.00000 0.00001 0.00001 -3.13474 D82 -0.00193 0.00001 0.00005 -0.00011 -0.00006 -0.00199 D83 0.00685 0.00000 -0.00000 -0.00002 -0.00002 0.00683 D84 3.13967 -0.00001 0.00005 -0.00013 -0.00009 3.13958 D85 0.00642 0.00000 -0.00002 0.00007 0.00005 0.00646 D86 3.13817 0.00000 -0.00003 0.00008 0.00005 3.13822 D87 -3.11603 -0.00001 0.00005 -0.00008 -0.00003 -3.11607 D88 0.01572 -0.00001 0.00004 -0.00007 -0.00004 0.01569 D89 3.13828 0.00000 0.00002 -0.00011 -0.00009 3.13820 D90 0.00051 -0.00000 0.00003 -0.00011 -0.00008 0.00043 D91 0.00649 -0.00000 0.00003 -0.00011 -0.00009 0.00641 D92 -3.13128 -0.00001 0.00005 -0.00012 -0.00008 -3.13136 D93 -3.14142 -0.00000 -0.00000 0.00008 0.00007 -3.14135 D94 0.00385 0.00000 -0.00005 0.00011 0.00007 0.00392 D95 -0.00365 0.00000 -0.00002 0.00009 0.00007 -0.00358 D96 -3.14157 0.00001 -0.00006 0.00012 0.00007 -3.14150 D97 -0.00009 -0.00000 0.00000 -0.00002 -0.00002 -0.00011 D98 -3.13288 0.00001 -0.00003 0.00009 0.00005 -3.13282 D99 3.13781 -0.00001 0.00003 -0.00006 -0.00002 3.13780 D100 0.00503 0.00000 0.00000 0.00006 0.00006 0.00508 D101 -3.12775 -0.00001 0.00007 -0.00010 -0.00005 -3.12779 D102 0.01418 -0.00000 -0.00006 0.00010 0.00005 0.01422 D103 0.00017 0.00001 -0.00013 0.00021 0.00008 0.00025 D104 -3.14109 0.00001 -0.00026 0.00041 0.00017 -3.14092 D105 -0.01200 0.00003 -0.00020 0.00035 0.00015 -0.01185 D106 3.12834 0.00000 0.00001 0.00000 0.00000 3.12834 D107 -3.13957 0.00001 -0.00001 0.00003 0.00002 -3.13955 D108 0.00076 -0.00001 0.00019 -0.00032 -0.00013 0.00064 D109 3.14069 0.00000 0.00004 -0.00003 0.00001 3.14070 D110 -0.00082 0.00000 0.00001 -0.00002 -0.00001 -0.00083 D111 -0.00124 -0.00000 0.00014 -0.00023 -0.00008 -0.00132 D112 3.14043 -0.00000 0.00011 -0.00022 -0.00010 3.14033 D113 -3.14098 -0.00000 0.00003 -0.00008 -0.00004 -3.14102 D114 0.00073 -0.00000 -0.00002 -0.00001 -0.00002 0.00070 D115 0.00053 -0.00000 0.00006 -0.00009 -0.00002 0.00051 D116 -3.14095 -0.00000 0.00001 -0.00002 -0.00000 -3.14095 D117 0.00039 -0.00000 -0.00001 -0.00001 -0.00002 0.00036 D118 -3.14051 -0.00000 -0.00000 -0.00001 -0.00001 -3.14052 D119 -3.14132 -0.00000 0.00002 -0.00008 -0.00004 -3.14136 D120 0.00097 -0.00000 0.00003 -0.00007 -0.00003 0.00094 D121 3.13930 -0.00001 0.00008 -0.00012 -0.00005 3.13925 D122 -0.00106 0.00001 -0.00012 0.00022 0.00010 -0.00096 D123 -0.00297 -0.00001 0.00007 -0.00013 -0.00006 -0.00303 D124 3.13985 0.00001 -0.00013 0.00022 0.00009 3.13994 Item Value Threshold Converged? Maximum Force 0.000730 0.000002 NO RMS Force 0.000115 0.000001 NO Maximum Displacement 0.004105 0.000006 NO RMS Displacement 0.000620 0.000004 NO Predicted change in Energy=-8.146039D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.980296 7.945593 6.684498 2 9 0 -1.993472 10.825937 2.799174 3 9 0 2.384528 9.355668 -0.043391 4 8 0 1.071071 8.410091 4.472168 5 7 0 1.119010 11.187157 5.103912 6 7 0 2.122943 10.905182 5.962055 7 7 0 2.710655 12.602944 4.586810 8 7 0 -0.495536 7.381701 6.484319 9 7 0 3.788411 4.264600 11.979411 10 6 0 3.050466 11.779431 5.612002 11 6 0 1.486896 12.196591 4.293765 12 6 0 -0.109418 10.424225 5.118764 13 6 0 -0.060882 9.187185 4.179242 14 6 0 -1.364381 8.341627 4.371794 15 6 0 -1.387597 7.122100 3.440780 16 6 0 -1.486396 7.885533 5.800286 17 6 0 -2.193197 7.250736 8.040168 18 6 0 -0.869241 7.023442 7.762116 19 6 0 2.998985 4.734506 11.265959 20 6 0 0.124178 6.440973 8.674780 21 6 0 -0.110394 6.374595 10.056662 22 6 0 0.825841 5.813296 10.909388 23 6 0 2.028177 5.310743 10.389867 24 6 0 2.278056 5.378545 9.012067 25 6 0 1.331979 5.939101 8.168136 26 6 0 0.066126 9.646024 2.730644 27 6 0 1.181036 9.285208 1.972093 28 6 0 1.298027 9.719575 0.660423 29 6 0 0.338136 10.512888 0.051111 30 6 0 -0.778859 10.880012 0.795180 31 6 0 -0.893678 10.445934 2.106092 32 1 0 4.004159 11.827294 6.120698 33 1 0 0.840540 12.600865 3.527317 34 1 0 0.882419 7.963759 5.322381 35 1 0 -2.219980 8.982134 4.140996 36 1 0 -2.743405 7.032305 8.944187 37 1 0 -1.025107 6.780748 10.475764 38 1 0 0.636581 5.769477 11.976491 39 1 0 3.207737 4.989862 8.610358 40 1 0 1.520981 5.984500 7.101482 41 1 0 1.950493 8.665321 2.414920 42 1 0 0.463029 10.833289 -0.977072 43 1 0 -1.562290 11.498304 0.370980 44 1 0 -0.934889 11.082173 4.842834 45 1 0 -0.256965 10.095154 6.148674 46 1 0 -0.509543 6.496031 3.615626 47 1 0 -2.284756 6.524062 3.619766 48 1 0 -1.389540 7.436590 2.394280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.936187 0.000000 3 F 8.719756 5.422983 0.000000 4 O 4.639368 4.245780 4.796828 0.000000 5 N 5.459881 3.889710 5.608085 2.848420 0.000000 6 N 5.943411 5.191817 6.207641 3.090578 1.350481 7 N 7.647100 5.336873 5.664797 4.503487 2.192072 8 N 2.555793 5.261832 7.402859 2.749654 4.358186 9 N 9.348862 12.679041 13.131551 8.995984 10.115334 10 C 7.226248 5.853415 6.188826 4.070587 2.083139 11 C 6.613803 4.028083 5.261892 3.813440 1.345598 12 C 4.103301 3.015216 5.831760 2.422474 1.446141 13 C 4.042380 2.885307 4.882524 1.403923 2.499410 14 C 2.848969 3.006773 5.880175 2.438481 3.847112 15 C 3.706284 3.807513 5.599750 2.961036 5.057052 16 C 1.737002 4.231994 7.161977 2.929112 4.263074 17 C 1.714700 6.347439 9.525242 4.972944 5.923489 18 C 2.543261 6.352453 8.772242 4.063417 5.325009 19 C 8.188570 11.563590 12.232501 7.961304 9.118214 20 C 3.982821 7.631192 9.466316 4.736663 6.022213 21 C 4.698496 8.719608 10.822315 6.060171 7.014408 22 C 6.073143 9.942368 11.616423 6.945594 7.916305 23 C 6.764392 10.208312 11.195592 6.748419 7.956139 24 C 6.297427 9.301617 9.890914 5.590865 7.096270 25 C 4.982260 7.985334 8.956002 4.453543 6.080865 26 C 5.273055 2.374623 3.626922 2.360159 3.019280 27 C 6.427909 3.624281 2.348517 2.651094 3.664634 28 C 7.598720 4.078266 1.344718 4.036789 4.682994 29 C 7.848873 3.617491 2.352830 4.950222 5.157053 30 C 6.938387 2.343972 3.610241 4.800312 4.718201 31 C 5.618494 1.354368 4.068856 3.688253 3.686088 32 H 8.010499 6.928696 6.835798 4.795616 3.125334 33 H 6.799863 3.422308 5.066079 4.302148 2.135830 34 H 4.095883 4.778011 5.743279 0.978603 3.239445 35 H 2.849895 2.291594 6.232986 3.356774 4.115603 36 H 2.448757 7.260526 10.605200 6.037174 6.850457 37 H 4.421915 8.731055 11.353786 6.564441 7.271209 38 H 6.769230 10.803153 12.664662 7.967213 8.764493 39 H 7.122994 9.740750 9.727554 5.778228 7.420540 40 H 4.927602 7.368904 7.947308 3.605441 5.587442 41 H 6.562011 4.513399 2.590030 2.251843 3.779113 42 H 8.882282 4.504940 2.597553 5.994650 6.126492 43 H 7.381938 2.556193 4.509985 5.769870 5.448562 44 H 4.172955 2.315772 6.154229 3.361739 2.073086 45 H 3.510592 3.843001 6.772444 2.722828 2.043846 46 H 4.198075 4.649379 5.471889 2.625953 5.183999 47 H 3.449219 4.389117 6.575631 3.942749 5.960937 48 H 4.603864 3.466461 4.885559 3.364510 5.263239 6 7 8 9 10 6 N 0.000000 7 N 2.262543 0.000000 8 N 4.420872 6.414171 0.000000 9 N 9.114806 11.195539 7.633122 0.000000 10 C 1.321798 1.358184 5.716214 9.877305 0.000000 11 C 2.203517 1.322341 5.649047 11.281960 2.087229 12 C 2.434316 3.603138 3.357199 10.010122 3.473433 13 C 3.301367 4.417572 2.960081 9.994576 4.295699 14 C 4.611092 5.900083 2.477724 10.052326 5.731273 15 C 5.743903 6.938927 3.182185 10.385788 6.789797 16 C 4.708692 6.429754 1.305202 8.894737 5.981724 17 C 6.025163 8.038630 2.306484 7.759785 7.341735 18 C 5.221234 7.350447 1.378683 6.862252 6.527368 19 C 8.183891 10.325041 6.487172 1.163193 9.033318 20 C 5.593129 7.833981 2.463155 5.392939 6.814904 21 C 6.502293 8.756136 3.731518 4.832155 7.678430 22 C 7.217055 9.467145 4.877208 3.510019 8.282876 23 C 7.135281 9.344380 5.090313 2.592198 8.106602 24 C 6.314297 8.483041 4.253817 3.511007 7.288924 25 C 5.491300 7.689828 2.873351 4.833614 6.602763 26 C 4.032119 4.379756 4.419582 11.329379 4.664754 27 C 4.408095 4.492644 5.176333 11.495709 4.792166 28 C 5.494857 5.072066 6.526890 12.809304 5.642002 29 C 6.186977 5.528992 7.203159 13.900713 6.315408 30 C 5.926018 5.433384 6.684666 13.773549 6.218880 31 C 4.917251 4.878306 5.358816 12.554412 5.442967 32 H 2.101056 2.151185 6.335833 9.568982 1.081939 33 H 3.232313 2.149386 6.145620 12.231973 3.147132 34 H 3.255772 5.040392 1.894110 8.151356 4.398144 35 H 5.086782 6.133529 3.320581 10.945166 6.145432 36 H 6.897363 8.931155 3.350513 7.716048 8.198025 37 H 6.877117 9.084804 4.071022 5.635770 8.077952 38 H 8.047246 10.276451 5.834801 3.492663 9.080369 39 H 6.571248 8.625257 4.894402 3.494811 7.423822 40 H 5.086626 7.179325 2.529704 5.647432 6.175687 41 H 4.198676 4.560683 4.918410 10.687553 4.596624 42 H 7.135262 6.256220 8.276755 14.902225 7.141842 43 H 6.722563 6.103402 7.446966 14.687142 6.987479 44 H 3.261030 3.958318 4.071977 10.941645 4.118355 45 H 2.520899 4.187505 2.744523 9.184657 3.750187 46 H 5.645912 6.971891 3.002334 9.664605 6.676339 47 H 6.641410 7.927302 3.484612 10.576965 7.749355 48 H 6.090787 6.950540 4.186965 11.346692 6.994831 11 12 13 14 15 11 C 0.000000 12 C 2.523910 0.000000 13 C 3.386038 1.554132 0.000000 14 C 4.795479 2.543642 1.565617 0.000000 15 C 5.894129 3.918342 2.563216 1.534462 0.000000 16 C 5.449339 2.967406 2.520749 1.504493 2.481906 17 C 7.213883 4.790383 4.816986 3.915859 4.671179 18 C 6.659002 4.373782 4.262888 3.671111 4.353432 19 C 10.323789 8.934376 8.911268 8.920751 9.283110 20 C 7.360532 5.344728 5.271223 4.933962 5.490369 21 C 8.346134 6.386106 6.515918 6.144870 6.779374 22 C 9.216828 7.461013 7.580520 7.343682 7.898885 23 C 9.212510 7.648630 7.613333 7.544064 7.952253 24 C 8.329110 6.805640 6.582749 6.601465 6.893203 25 C 7.361450 5.611831 5.329296 5.239724 5.580635 26 C 3.311695 2.517842 1.524827 2.537947 2.997966 27 C 3.736290 3.586666 2.534458 3.623266 3.665236 28 C 4.401415 4.728027 3.809483 4.770894 4.657235 29 C 4.706869 5.088150 4.354097 5.126523 5.095630 30 C 4.371170 4.398781 3.851367 4.424749 4.635910 31 C 3.676662 3.113153 2.564360 3.127790 3.615691 32 H 3.132201 4.460269 5.221493 6.635494 7.641456 33 H 1.081044 2.858826 3.590373 4.869901 5.915146 34 H 4.397763 2.660657 1.921811 2.468707 3.066233 35 H 4.908870 2.736810 2.169150 1.093420 2.154737 36 H 8.135829 5.751250 5.877426 4.952051 5.668666 37 H 8.594104 6.543001 6.809322 6.309509 7.052583 38 H 10.052617 8.321756 8.541913 8.273526 8.876106 39 H 8.575035 7.261340 6.923597 7.078420 7.237961 40 H 6.817222 5.128405 4.615081 4.618718 4.811933 41 H 4.026767 3.827238 2.725950 3.862969 3.817953 42 H 5.539731 6.136306 5.437988 6.177231 6.059303 43 H 5.017308 5.079954 4.700888 5.100029 5.348397 44 H 2.721846 1.091070 2.189799 2.813705 4.225267 45 H 3.301178 1.091225 2.177503 2.731032 4.177329 46 H 6.077995 4.224954 2.785906 2.169968 1.092480 47 H 6.845233 4.710664 3.514378 2.171676 1.092968 48 H 5.877035 4.241166 2.831255 2.174922 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.433024 0.000000 18 C 2.229991 1.371800 0.000000 19 C 7.740879 6.610287 5.699063 0.000000 20 C 3.597696 2.535482 1.469390 4.229746 0.000000 21 C 4.721552 3.028521 2.502357 3.717597 1.403220 22 C 5.978590 4.406046 3.774000 2.452241 2.424826 23 C 6.328192 5.206212 4.270063 1.429005 2.800742 24 C 5.547219 4.943864 3.764777 2.452458 2.425223 25 C 4.163959 3.763459 2.487171 3.718395 1.402622 26 C 3.864240 6.247639 5.750527 10.275031 6.753404 27 C 4.871278 7.235057 6.545501 10.506653 7.357488 28 C 6.126574 8.529036 7.899381 11.841519 8.738253 29 C 6.579127 8.993014 8.549478 12.893511 9.539074 30 C 5.875253 8.225683 7.963636 12.715210 9.088930 31 C 4.533655 6.863767 6.610949 11.475033 7.760373 32 H 6.766561 7.939551 7.037136 8.819962 7.112668 33 H 5.728471 7.628451 7.208642 11.243890 8.059394 34 H 2.417809 4.165835 3.147191 7.087598 3.759306 35 H 2.119887 4.266380 4.332838 9.800257 5.701559 36 H 3.491731 1.080598 2.215821 6.606477 2.940286 37 H 4.826328 2.741797 2.728934 4.583102 2.163295 38 H 6.865147 5.069163 4.647676 2.675252 3.408044 39 H 6.190017 5.882750 4.634298 2.676004 3.408550 40 H 3.788318 4.034798 2.688679 4.592368 2.152833 41 H 4.886817 7.128439 6.264118 9.741229 6.889775 42 H 7.643436 10.059863 9.626177 13.911076 10.609689 43 H 6.521904 8.789558 8.667964 13.610832 9.867820 44 H 3.382216 5.146474 4.999982 9.850115 6.111151 45 H 2.552510 3.926508 3.523279 8.094712 4.458646 46 H 2.767255 4.793834 4.195346 8.598857 5.098987 47 H 2.691774 4.480669 4.405919 9.464919 5.600270 48 H 3.436831 5.705827 5.408795 10.259975 6.536610 21 22 23 24 25 21 C 0.000000 22 C 1.385183 0.000000 23 C 2.411698 1.402880 0.000000 24 C 2.790696 2.428531 1.401916 0.000000 25 C 2.415910 2.790423 2.411557 1.386183 0.000000 26 C 8.025207 9.064150 9.017094 7.909506 6.701491 27 C 8.689057 9.594560 9.347349 8.125682 7.043449 28 C 10.072827 10.978309 10.706680 9.463349 8.405885 29 C 10.836867 11.841714 11.696513 10.508259 9.369810 30 C 10.320886 11.425580 11.443523 10.350271 9.122978 31 C 8.966654 10.095350 10.174887 9.134047 7.874863 32 H 7.883736 8.318740 8.037148 7.275014 6.782579 33 H 9.072104 10.028274 10.082210 9.182094 8.133746 34 H 5.091614 5.986847 5.833581 4.716452 3.521316 35 H 6.800347 8.070297 8.400853 7.546226 6.172061 36 H 2.933075 4.252941 5.274633 5.287211 4.290233 37 H 1.085038 2.133073 3.389813 3.875496 3.404316 38 H 2.147064 1.084642 2.159711 3.411023 3.875038 39 H 3.875470 3.411307 2.158930 1.084782 2.148274 40 H 3.398035 3.874620 3.394800 2.142587 1.084221 41 H 8.239594 9.030774 8.652110 7.377842 6.396432 42 H 11.914363 12.908133 12.734029 11.525254 10.408794 43 H 11.053182 12.209854 12.310786 11.263574 10.003859 44 H 7.072841 8.225832 8.535733 7.761243 6.530507 45 H 5.397816 6.493934 6.789711 6.072212 4.886282 46 H 6.454534 7.446365 7.330434 6.175845 4.942340 47 H 6.795868 7.957361 8.118362 7.156003 5.840430 48 H 7.840672 8.947070 8.951503 7.841041 6.556413 26 27 28 29 30 26 C 0.000000 27 C 1.395927 0.000000 28 C 2.410146 1.386665 0.000000 29 C 2.829371 2.430607 1.386360 0.000000 30 C 2.445966 2.787421 2.382903 1.391436 0.000000 31 C 1.396833 2.381109 2.724174 2.396830 1.385677 32 H 5.635469 5.625224 6.448274 7.211607 7.220509 33 H 3.156816 3.678076 4.090257 4.086082 3.612252 34 H 3.195849 3.613839 4.998948 5.880526 5.635595 35 H 2.766970 4.045109 5.003457 5.061059 4.107707 36 H 7.302952 8.311853 9.600799 10.034797 9.223373 37 H 8.329915 9.135196 10.505931 11.156195 10.515623 38 H 10.041849 10.618134 12.003924 12.837589 12.375087 39 H 8.131458 8.162357 9.445563 10.582964 10.567111 40 H 5.884521 6.109081 7.449009 8.462455 8.308114 41 H 2.147626 1.082783 2.148354 3.405993 3.870113 42 H 3.913348 3.407296 2.149179 1.084166 2.164566 43 H 3.413312 3.871330 3.380690 2.164481 1.084433 44 H 2.743337 3.993416 4.933066 4.990519 4.055702 45 H 3.462518 4.490845 5.716639 6.140759 5.435833 46 H 3.322205 3.652227 4.731994 5.436861 5.219841 47 H 4.007971 4.727628 5.639623 5.960334 5.405582 48 H 2.667153 3.194290 3.929542 4.235435 3.845414 31 32 33 34 35 31 C 0.000000 32 H 6.481822 0.000000 33 H 3.109842 4.163235 0.000000 34 H 4.433985 5.030853 4.972602 0.000000 35 H 2.835951 7.124189 4.778975 3.472412 0.000000 36 H 7.863453 8.746064 8.555467 5.208808 5.210226 37 H 9.137958 8.350315 9.253936 5.620990 6.811983 38 H 11.028858 9.073480 10.867291 7.010884 8.937343 39 H 9.428457 7.320053 9.453481 5.006192 8.085392 40 H 7.119613 6.423890 7.550758 2.736864 5.634277 41 H 3.369757 5.286626 4.237680 3.175894 4.524661 42 H 3.390664 7.994122 4.853490 6.934926 6.067943 43 H 2.136619 8.009547 4.117244 6.556370 4.580032 44 H 2.810027 5.155807 2.681261 3.641027 2.560117 45 H 4.107422 4.599812 3.788749 2.554174 3.020433 46 H 4.245937 7.421001 6.252961 2.646657 3.063057 47 H 4.428022 8.598220 6.834000 3.873322 2.513562 48 H 3.063508 7.890277 5.738185 3.743458 2.475754 36 37 38 39 40 36 H 0.000000 37 H 2.315504 0.000000 38 H 4.713163 2.456839 0.000000 39 H 6.300723 4.960240 4.306913 0.000000 40 H 4.762189 4.301436 4.959245 2.472076 0.000000 41 H 8.205532 8.796762 10.076504 7.312532 5.416193 42 H 11.097752 12.239489 13.909246 11.558455 9.481195 43 H 9.738586 11.164702 13.127924 11.532577 9.230832 44 H 6.040965 7.088039 9.032349 8.274772 6.092541 45 H 4.835114 5.504457 7.312548 6.642896 4.578910 46 H 5.802698 6.885374 8.470275 6.405784 4.066434 47 H 5.368252 6.975480 8.884732 7.578078 5.186242 48 H 6.700573 8.116239 9.934949 8.109319 5.721665 41 42 43 44 45 41 H 0.000000 42 H 4.291648 0.000000 43 H 4.954102 2.522183 0.000000 44 H 4.478992 5.990611 4.534785 0.000000 45 H 4.567080 7.199965 6.087237 1.771724 0.000000 46 H 3.492748 6.391446 6.054646 4.766514 4.408381 47 H 4.896323 6.873913 5.984952 4.908605 4.822864 48 H 3.558936 5.131822 4.541047 4.415020 4.737739 46 47 48 46 H 0.000000 47 H 1.775439 0.000000 48 H 1.775030 1.770857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293056 0.0726397 0.0656501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.0214360592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000441 0.000075 -0.000134 Rot= 1.000000 -0.000003 -0.000001 0.000013 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1397 612. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 3.51D-15 for 2807 2688. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20978143 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000037633 -0.000012514 -0.000004114 2 9 -0.000043422 0.000077011 -0.000043974 3 9 0.000058447 -0.000024638 -0.000033814 4 8 0.000051260 0.000041666 0.000057065 5 7 -0.000008312 0.000041936 0.000014643 6 7 0.000012684 0.000037360 0.000003413 7 7 0.000068973 0.000052023 0.000047121 8 7 -0.000240576 -0.000198876 0.000123232 9 7 0.000034490 0.000012950 0.000007625 10 6 0.000033029 -0.000012232 -0.000025607 11 6 -0.000044846 -0.000005661 -0.000032937 12 6 -0.000028884 0.000017362 0.000027838 13 6 0.000001488 0.000040118 -0.000093689 14 6 -0.000038440 -0.000059839 0.000114015 15 6 -0.000039485 -0.000009482 -0.000002936 16 6 0.000025451 -0.000053292 0.000014536 17 6 -0.000028026 0.000017163 0.000024943 18 6 -0.000010940 -0.000001775 -0.000039076 19 6 -0.000045119 -0.000051948 -0.000002133 20 6 -0.000007780 -0.000001106 0.000002379 21 6 0.000000522 -0.000006162 -0.000006794 22 6 0.000015304 -0.000007857 0.000010715 23 6 0.000010790 0.000023257 -0.000008169 24 6 0.000007825 -0.000005264 0.000009146 25 6 -0.000007527 -0.000007542 -0.000011095 26 6 -0.000019676 0.000048338 -0.000036334 27 6 -0.000001645 -0.000004930 0.000006333 28 6 -0.000058826 0.000022075 0.000036356 29 6 0.000000357 0.000002471 -0.000006723 30 6 -0.000000241 0.000009402 0.000010706 31 6 0.000050024 -0.000117094 -0.000006405 32 1 0.000003196 -0.000000240 -0.000002488 33 1 0.000007122 0.000033394 0.000018663 34 1 0.000279683 0.000081259 -0.000130344 35 1 0.000003533 -0.000051519 0.000012485 36 1 -0.000001064 0.000013639 0.000001884 37 1 0.000004080 -0.000010044 0.000005746 38 1 0.000000855 -0.000001460 -0.000002508 39 1 -0.000004620 -0.000000527 -0.000000922 40 1 -0.000011617 -0.000003810 0.000017290 41 1 -0.000002115 0.000005204 -0.000016423 42 1 0.000000724 0.000002048 -0.000000919 43 1 0.000000652 0.000001298 0.000006707 44 1 0.000030282 0.000045949 -0.000027003 45 1 0.000017829 0.000049839 -0.000034492 46 1 -0.000027625 -0.000021706 -0.000025870 47 1 -0.000009397 0.000004706 0.000009080 48 1 -0.000000785 -0.000010952 0.000012843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279683 RMS 0.000048971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000743097 RMS 0.000112655 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= -7.16D-07 DEPred=-8.15D-07 R= 8.78D-01 Trust test= 8.78D-01 RLast= 4.47D-03 DXMaxT set to 7.55D-02 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00232 0.00311 0.00436 0.00650 0.00811 Eigenvalues --- 0.00846 0.01163 0.01261 0.01510 0.01576 Eigenvalues --- 0.01791 0.01796 0.02011 0.02062 0.02068 Eigenvalues --- 0.02125 0.02135 0.02141 0.02168 0.02173 Eigenvalues --- 0.02174 0.02200 0.02203 0.02204 0.02210 Eigenvalues --- 0.02228 0.02235 0.02244 0.02252 0.02260 Eigenvalues --- 0.02263 0.02346 0.02471 0.02493 0.02871 Eigenvalues --- 0.03054 0.04138 0.04506 0.05007 0.05375 Eigenvalues --- 0.05546 0.05604 0.05672 0.05899 0.06157 Eigenvalues --- 0.06918 0.07484 0.08547 0.09602 0.12718 Eigenvalues --- 0.15385 0.15725 0.15878 0.15995 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16011 0.16032 0.16265 0.17249 Eigenvalues --- 0.18661 0.19189 0.20774 0.21816 0.22030 Eigenvalues --- 0.22364 0.22877 0.23230 0.23378 0.23603 Eigenvalues --- 0.23889 0.24108 0.24590 0.24950 0.24985 Eigenvalues --- 0.24993 0.25007 0.25137 0.25621 0.25842 Eigenvalues --- 0.26972 0.27734 0.29008 0.29451 0.30177 Eigenvalues --- 0.30621 0.31970 0.33306 0.34395 0.34452 Eigenvalues --- 0.34522 0.34587 0.34624 0.34772 0.35325 Eigenvalues --- 0.35414 0.35438 0.35451 0.35482 0.35491 Eigenvalues --- 0.35655 0.35775 0.35845 0.35912 0.36009 Eigenvalues --- 0.38502 0.38727 0.40901 0.41613 0.42335 Eigenvalues --- 0.42871 0.43018 0.45377 0.45735 0.46171 Eigenvalues --- 0.46625 0.46756 0.46891 0.47335 0.47586 Eigenvalues --- 0.47628 0.47992 0.48953 0.50661 0.52058 Eigenvalues --- 0.52712 0.53737 0.54263 0.56512 0.59301 Eigenvalues --- 0.63113 0.63518 1.25786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.65741731D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.16970 2.34324 0.58111 -0.78978 -0.71850 RFO-DIIS coefs: -0.45095 0.18228 0.02358 -0.14450 -0.19618 Iteration 1 RMS(Cart)= 0.02413166 RMS(Int)= 0.00005569 Iteration 2 RMS(Cart)= 0.00014246 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28246 0.00007 -0.00124 0.00077 -0.00047 3.28199 R2 3.24031 -0.00004 0.00036 -0.00047 -0.00010 3.24021 R3 2.55938 0.00003 0.00041 -0.00032 0.00009 2.55947 R4 2.54115 0.00007 -0.00068 0.00095 0.00027 2.54142 R5 2.65303 0.00018 -0.00131 0.00197 0.00066 2.65369 R6 1.84929 -0.00020 0.00084 -0.00089 -0.00005 1.84924 R7 2.55204 0.00003 -0.00021 0.00028 0.00007 2.55211 R8 2.54281 0.00006 0.00025 -0.00034 -0.00009 2.54272 R9 2.73281 0.00014 -0.00099 0.00112 0.00013 2.73294 R10 2.49784 0.00002 0.00017 -0.00004 0.00013 2.49797 R11 2.56660 -0.00002 -0.00028 0.00008 -0.00020 2.56640 R12 2.49886 0.00008 -0.00044 0.00078 0.00034 2.49920 R13 2.46647 -0.00001 0.00050 -0.00044 0.00006 2.46653 R14 2.60533 0.00003 -0.00011 -0.00015 -0.00026 2.60508 R15 2.19812 0.00002 -0.00024 0.00017 -0.00007 2.19805 R16 2.04457 0.00000 0.00002 0.00004 0.00006 2.04463 R17 2.04288 -0.00000 0.00011 -0.00002 0.00009 2.04297 R18 2.93688 0.00020 -0.00033 0.00042 0.00009 2.93697 R19 2.06182 0.00001 0.00022 -0.00008 0.00014 2.06197 R20 2.06212 -0.00005 0.00019 0.00003 0.00022 2.06234 R21 2.95859 0.00060 -0.00028 0.00110 0.00082 2.95940 R22 2.88151 0.00009 -0.00015 0.00076 0.00061 2.88212 R23 2.89971 0.00004 -0.00006 0.00032 0.00026 2.89997 R24 2.84308 0.00025 0.00063 -0.00081 -0.00019 2.84289 R25 2.06626 -0.00004 0.00022 -0.00011 0.00010 2.06637 R26 2.06449 -0.00001 -0.00000 0.00002 0.00001 2.06450 R27 2.06541 0.00001 0.00003 0.00010 0.00013 2.06554 R28 2.06497 -0.00002 0.00012 -0.00031 -0.00018 2.06478 R29 2.59233 -0.00001 -0.00015 0.00032 0.00017 2.59249 R30 2.04203 -0.00000 -0.00002 -0.00001 -0.00003 2.04200 R31 2.77674 0.00004 -0.00012 0.00011 -0.00002 2.77673 R32 2.70043 0.00001 0.00029 -0.00002 0.00027 2.70070 R33 2.65170 0.00002 -0.00020 0.00001 -0.00019 2.65151 R34 2.65057 -0.00001 -0.00025 -0.00016 -0.00041 2.65016 R35 2.61762 0.00003 -0.00022 0.00038 0.00017 2.61778 R36 2.05042 -0.00000 0.00011 -0.00009 0.00002 2.05045 R37 2.65106 -0.00000 -0.00011 -0.00018 -0.00029 2.65077 R38 2.04968 -0.00000 0.00008 -0.00011 -0.00003 2.04965 R39 2.64924 -0.00001 -0.00020 0.00001 -0.00020 2.64904 R40 2.61951 0.00001 -0.00007 0.00024 0.00017 2.61968 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 2.63792 0.00002 -0.00032 0.00030 -0.00002 2.63790 R44 2.63963 0.00002 0.00017 -0.00004 0.00013 2.63976 R45 2.62042 -0.00001 0.00021 -0.00027 -0.00005 2.62036 R46 2.04616 -0.00001 0.00001 -0.00012 -0.00011 2.04605 R47 2.61984 -0.00002 -0.00007 -0.00017 -0.00025 2.61959 R48 2.62943 -0.00001 0.00019 -0.00009 0.00010 2.62953 R49 2.04878 0.00000 -0.00005 0.00001 -0.00004 2.04873 R50 2.61855 0.00000 -0.00025 0.00019 -0.00006 2.61849 R51 2.04928 -0.00000 0.00007 -0.00005 0.00002 2.04930 A1 1.56446 0.00008 0.00064 -0.00070 -0.00006 1.56439 A2 1.85282 0.00040 -0.00267 0.00655 0.00388 1.85670 A3 1.91343 -0.00005 -0.00032 -0.00002 -0.00034 1.91309 A4 2.11156 0.00001 0.00157 -0.00030 0.00126 2.11282 A5 2.25775 0.00004 -0.00111 0.00028 -0.00084 2.25692 A6 1.78776 0.00005 0.00049 0.00009 0.00058 1.78834 A7 1.78492 -0.00000 0.00056 -0.00021 0.00035 1.78527 A8 1.96088 0.00008 0.00067 -0.00077 -0.00011 1.96077 A9 2.01017 -0.00000 -0.00064 0.00008 -0.00057 2.00960 A10 2.12149 0.00000 0.00025 0.00006 0.00030 2.12180 A11 2.15150 -0.00000 0.00039 -0.00013 0.00026 2.15176 A12 1.92849 0.00001 -0.00009 0.00007 -0.00002 1.92847 A13 2.14592 0.00002 0.00013 0.00011 0.00024 2.14616 A14 2.20872 -0.00003 -0.00001 -0.00020 -0.00021 2.20850 A15 1.96837 0.00017 -0.00000 0.00093 0.00093 1.96930 A16 1.89857 -0.00010 -0.00036 -0.00142 -0.00178 1.89680 A17 1.85839 -0.00005 0.00085 -0.00020 0.00064 1.85903 A18 1.92915 -0.00001 -0.00097 0.00064 -0.00032 1.92883 A19 1.91214 -0.00003 0.00032 -0.00007 0.00025 1.91239 A20 1.89467 0.00003 0.00024 0.00006 0.00030 1.89497 A21 1.91732 -0.00009 0.00074 -0.00099 -0.00025 1.91707 A22 1.92483 0.00032 0.00053 0.00172 0.00225 1.92708 A23 1.87299 -0.00014 -0.00031 0.00004 -0.00027 1.87272 A24 1.90661 0.00003 0.00048 -0.00102 -0.00054 1.90607 A25 1.91494 0.00007 -0.00049 0.00002 -0.00047 1.91448 A26 1.92699 -0.00019 -0.00097 0.00024 -0.00073 1.92626 A27 1.94680 -0.00009 -0.00083 0.00251 0.00168 1.94849 A28 1.92626 0.00074 0.00098 0.00232 0.00329 1.92955 A29 1.88511 -0.00026 -0.00074 -0.00146 -0.00219 1.88292 A30 1.91126 -0.00040 -0.00020 -0.00129 -0.00150 1.90976 A31 1.90249 0.00014 0.00010 -0.00053 -0.00043 1.90206 A32 1.89077 -0.00014 0.00073 -0.00171 -0.00097 1.88979 A33 1.92430 0.00006 -0.00115 0.00156 0.00041 1.92471 A34 1.92615 -0.00003 0.00075 -0.00093 -0.00018 1.92597 A35 1.93089 0.00001 0.00013 0.00008 0.00022 1.93110 A36 1.89648 -0.00002 0.00022 -0.00053 -0.00032 1.89616 A37 1.89614 -0.00002 -0.00034 0.00021 -0.00013 1.89601 A38 1.88899 0.00000 0.00041 -0.00043 -0.00002 1.88897 A39 1.98175 -0.00012 -0.00067 0.00089 0.00021 1.98196 A40 2.14432 -0.00036 0.00222 -0.00235 -0.00013 2.14419 A41 2.15683 0.00048 -0.00156 0.00137 -0.00020 2.15664 A42 1.92828 -0.00004 -0.00034 0.00037 0.00003 1.92830 A43 2.10553 0.00001 0.00003 -0.00039 -0.00036 2.10517 A44 2.24912 0.00003 0.00031 -0.00003 0.00028 2.24940 A45 1.98932 0.00001 -0.00031 0.00026 -0.00005 1.98927 A46 2.08911 -0.00000 0.00019 -0.00035 -0.00015 2.08896 A47 2.20468 -0.00000 0.00012 0.00007 0.00019 2.20487 A48 2.11461 0.00006 -0.00034 0.00064 0.00030 2.11491 A49 2.09399 -0.00004 0.00039 -0.00045 -0.00007 2.09393 A50 2.07458 -0.00002 -0.00005 -0.00018 -0.00023 2.07435 A51 2.10880 0.00000 0.00006 0.00007 0.00013 2.10893 A52 2.09856 0.00001 -0.00018 0.00006 -0.00013 2.09843 A53 2.07567 -0.00001 0.00012 -0.00012 -0.00000 2.07567 A54 2.09031 0.00000 0.00022 -0.00005 0.00017 2.09048 A55 2.09912 -0.00000 0.00025 -0.00012 0.00013 2.09925 A56 2.09372 -0.00000 -0.00047 0.00018 -0.00029 2.09342 A57 2.09400 0.00001 0.00020 0.00001 0.00021 2.09421 A58 2.09549 -0.00000 0.00027 -0.00009 0.00018 2.09567 A59 2.09369 -0.00001 -0.00047 0.00008 -0.00039 2.09330 A60 2.09007 0.00000 0.00042 -0.00016 0.00026 2.09033 A61 2.09367 -0.00000 -0.00048 0.00020 -0.00027 2.09340 A62 2.09944 -0.00000 0.00005 -0.00004 0.00001 2.09945 A63 2.10888 0.00002 -0.00018 0.00024 0.00006 2.10894 A64 2.08344 -0.00002 0.00025 -0.00042 -0.00018 2.08326 A65 2.09083 -0.00000 -0.00007 0.00018 0.00012 2.09095 A66 2.10016 -0.00011 -0.00022 -0.00005 -0.00027 2.09988 A67 2.14106 0.00016 -0.00015 0.00058 0.00044 2.14150 A68 2.04188 -0.00004 0.00037 -0.00054 -0.00017 2.04171 A69 2.09489 0.00004 -0.00018 0.00027 0.00009 2.09498 A70 2.08669 -0.00000 -0.00061 0.00065 0.00004 2.08673 A71 2.10160 -0.00003 0.00080 -0.00092 -0.00013 2.10148 A72 2.06972 -0.00001 0.00030 -0.00039 -0.00009 2.06963 A73 2.07630 0.00001 -0.00017 0.00009 -0.00008 2.07622 A74 2.13716 -0.00000 -0.00013 0.00030 0.00018 2.13734 A75 2.06210 -0.00002 0.00021 -0.00046 -0.00025 2.06185 A76 2.10152 0.00001 -0.00031 0.00052 0.00021 2.10173 A77 2.11957 0.00001 0.00010 -0.00006 0.00004 2.11961 A78 2.08261 0.00003 -0.00010 0.00029 0.00019 2.08281 A79 2.11905 -0.00001 0.00018 -0.00026 -0.00008 2.11897 A80 2.08152 -0.00002 -0.00008 -0.00003 -0.00011 2.08141 A81 2.08270 0.00011 -0.00015 0.00052 0.00037 2.08307 A82 2.05276 -0.00011 0.00034 -0.00066 -0.00033 2.05243 A83 2.14772 0.00000 -0.00018 0.00014 -0.00004 2.14768 A84 3.14110 0.00003 -0.00566 0.00682 0.00116 3.14226 A85 3.14274 -0.00005 -0.00337 0.00199 -0.00137 3.14136 D1 0.00108 0.00003 0.00138 0.00010 0.00148 0.00256 D2 3.11787 -0.00007 0.00061 -0.00375 -0.00315 3.11472 D3 0.00712 -0.00004 -0.00043 -0.00196 -0.00239 0.00473 D4 -3.11213 0.00000 -0.00019 0.00020 0.00001 -3.11213 D5 1.27572 0.00001 0.00100 0.00232 0.00331 1.27903 D6 -0.82676 -0.00017 -0.00042 0.00312 0.00271 -0.82406 D7 -2.92651 -0.00004 0.00064 0.00181 0.00245 -2.92406 D8 0.00200 -0.00001 -0.00059 -0.00032 -0.00091 0.00109 D9 3.11471 -0.00000 0.00339 -0.00173 0.00167 3.11638 D10 -0.00266 0.00000 0.00064 0.00015 0.00079 -0.00187 D11 -3.13357 0.00003 -0.00228 0.00278 0.00050 -3.13308 D12 -3.11222 -0.00001 -0.00385 0.00173 -0.00211 -3.11433 D13 0.04005 0.00001 -0.00677 0.00436 -0.00241 0.03764 D14 -1.56499 0.00002 0.00268 0.00158 0.00425 -1.56073 D15 2.57150 -0.00001 0.00418 0.00115 0.00532 2.57682 D16 0.53269 0.00004 0.00363 0.00190 0.00553 0.53822 D17 1.54141 0.00003 0.00757 -0.00015 0.00742 1.54883 D18 -0.60529 0.00001 0.00907 -0.00058 0.00849 -0.59680 D19 -2.64410 0.00006 0.00852 0.00017 0.00869 -2.63541 D20 -0.00077 0.00002 0.00037 0.00039 0.00077 -0.00000 D21 3.13345 0.00000 0.00003 0.00039 0.00043 3.13388 D22 -0.00075 -0.00002 -0.00001 -0.00030 -0.00032 -0.00107 D23 -3.13483 -0.00000 0.00034 -0.00031 0.00003 -3.13480 D24 0.00201 0.00001 -0.00037 0.00008 -0.00030 0.00172 D25 3.13245 -0.00001 0.00268 -0.00266 0.00002 3.13247 D26 -0.00902 -0.00001 -0.00193 0.00179 -0.00014 -0.00916 D27 -3.12561 0.00011 -0.00120 0.00574 0.00454 -3.12107 D28 0.01484 -0.00002 0.00161 -0.00339 -0.00178 0.01306 D29 -3.13897 -0.00005 0.00229 -0.00469 -0.00240 -3.14137 D30 0.92453 -0.00016 0.00197 0.00454 0.00651 0.93104 D31 3.03800 0.00019 0.00340 0.00540 0.00879 3.04680 D32 -1.13053 0.00002 0.00220 0.00507 0.00727 -1.12326 D33 3.05409 -0.00018 0.00080 0.00383 0.00463 3.05872 D34 -1.11562 0.00017 0.00222 0.00469 0.00691 -1.10871 D35 0.99903 0.00000 0.00103 0.00436 0.00539 1.00441 D36 -1.14198 -0.00017 0.00069 0.00426 0.00496 -1.13702 D37 0.97150 0.00018 0.00212 0.00512 0.00724 0.97873 D38 3.08615 0.00001 0.00092 0.00479 0.00571 3.09186 D39 -1.05749 0.00004 -0.00260 0.00161 -0.00099 -1.05849 D40 1.07132 -0.00001 -0.00275 0.00330 0.00055 1.07187 D41 3.13535 0.00009 -0.00175 0.00168 -0.00007 3.13529 D42 3.11679 -0.00006 -0.00415 0.00240 -0.00176 3.11504 D43 -1.03758 -0.00011 -0.00431 0.00409 -0.00021 -1.03779 D44 1.02645 -0.00001 -0.00330 0.00248 -0.00083 1.02562 D45 1.00948 -0.00005 -0.00325 0.00287 -0.00038 1.00910 D46 3.13829 -0.00011 -0.00341 0.00457 0.00116 3.13945 D47 -1.08086 -0.00000 -0.00240 0.00295 0.00055 -1.08032 D48 -0.01270 0.00012 -0.00181 0.00698 0.00517 -0.00753 D49 -3.13995 0.00011 -0.00162 0.00742 0.00580 -3.13415 D50 2.06977 -0.00003 -0.00137 0.00583 0.00445 2.07422 D51 -1.05748 -0.00004 -0.00119 0.00627 0.00509 -1.05239 D52 -2.11109 -0.00007 -0.00171 0.00473 0.00303 -2.10806 D53 1.04485 -0.00008 -0.00152 0.00518 0.00366 1.04851 D54 1.00595 0.00030 -0.00099 0.00195 0.00096 1.00691 D55 3.10118 0.00030 -0.00098 0.00169 0.00071 3.10189 D56 -1.09189 0.00029 0.00010 0.00061 0.00071 -1.09118 D57 -1.13149 -0.00030 -0.00153 -0.00178 -0.00331 -1.13480 D58 0.96373 -0.00030 -0.00152 -0.00203 -0.00355 0.96018 D59 3.05385 -0.00031 -0.00044 -0.00312 -0.00355 3.05030 D60 3.08600 0.00002 -0.00235 0.00135 -0.00100 3.08500 D61 -1.10196 0.00002 -0.00234 0.00110 -0.00125 -1.10321 D62 0.98815 0.00000 -0.00126 0.00001 -0.00124 0.98691 D63 2.38225 -0.00007 -0.00201 -0.00847 -0.01048 2.37177 D64 -0.78664 -0.00020 -0.00285 -0.01273 -0.01557 -0.80221 D65 -1.75129 0.00004 -0.00254 -0.00464 -0.00718 -1.75847 D66 1.36301 -0.00009 -0.00338 -0.00889 -0.01228 1.35073 D67 0.32168 -0.00010 -0.00212 -0.00701 -0.00913 0.31255 D68 -2.84720 -0.00023 -0.00296 -0.01127 -0.01423 -2.86143 D69 -0.01374 0.00005 -0.00053 0.00339 0.00286 -0.01088 D70 3.14103 0.00007 -0.00127 0.00479 0.00353 -3.13863 D71 3.10316 -0.00000 -0.00080 0.00100 0.00020 3.10336 D72 -0.02525 0.00002 -0.00154 0.00240 0.00086 -0.02438 D73 2.85969 0.00002 0.00032 0.00128 0.00160 2.86129 D74 -0.28192 -0.00000 0.00080 -0.00022 0.00057 -0.28135 D75 -0.29577 -0.00001 0.00109 -0.00019 0.00090 -0.29487 D76 2.84581 -0.00003 0.00157 -0.00169 -0.00013 2.84568 D77 3.13153 -0.00002 0.00067 -0.00152 -0.00085 3.13068 D78 -0.02937 -0.00001 0.00009 -0.00069 -0.00060 -0.02997 D79 -0.01004 0.00000 0.00019 -0.00003 0.00016 -0.00988 D80 3.11224 0.00001 -0.00039 0.00080 0.00041 3.11266 D81 -3.13474 0.00002 -0.00068 0.00158 0.00090 -3.13384 D82 -0.00199 0.00001 -0.00058 0.00127 0.00068 -0.00131 D83 0.00683 -0.00000 -0.00022 0.00012 -0.00010 0.00673 D84 3.13958 -0.00001 -0.00012 -0.00020 -0.00032 3.13926 D85 0.00646 -0.00000 -0.00013 -0.00002 -0.00015 0.00631 D86 3.13822 0.00000 -0.00018 0.00027 0.00009 3.13831 D87 -3.11607 -0.00001 0.00044 -0.00085 -0.00040 -3.11647 D88 0.01569 -0.00000 0.00039 -0.00055 -0.00016 0.01553 D89 3.13820 0.00001 0.00018 0.00011 0.00028 3.13848 D90 0.00043 0.00000 0.00009 0.00000 0.00009 0.00051 D91 0.00641 0.00000 0.00022 -0.00018 0.00004 0.00645 D92 -3.13136 -0.00000 0.00013 -0.00029 -0.00015 -3.13152 D93 -3.14135 -0.00001 -0.00020 -0.00003 -0.00023 -3.14158 D94 0.00392 -0.00000 -0.00029 0.00020 -0.00009 0.00383 D95 -0.00358 -0.00000 -0.00011 0.00008 -0.00003 -0.00361 D96 -3.14150 0.00000 -0.00021 0.00031 0.00010 -3.14140 D97 -0.00011 0.00000 0.00018 -0.00014 0.00004 -0.00007 D98 -3.13282 0.00001 0.00008 0.00018 0.00026 -3.13257 D99 3.13780 -0.00001 0.00027 -0.00037 -0.00010 3.13770 D100 0.00508 0.00000 0.00017 -0.00005 0.00012 0.00521 D101 -3.12779 -0.00001 -0.00000 -0.00023 -0.00024 -3.12803 D102 0.01422 -0.00001 -0.00076 0.00079 0.00003 0.01425 D103 0.00025 0.00000 -0.00018 -0.00064 -0.00083 -0.00058 D104 -3.14092 0.00001 -0.00094 0.00038 -0.00056 -3.14148 D105 -0.01185 0.00002 -0.00053 0.00111 0.00058 -0.01127 D106 3.12834 0.00000 0.00013 0.00009 0.00022 3.12856 D107 -3.13955 0.00001 -0.00034 0.00153 0.00119 -3.13836 D108 0.00064 -0.00001 0.00032 0.00052 0.00084 0.00147 D109 3.14070 0.00000 -0.00003 0.00041 0.00038 3.14108 D110 -0.00083 0.00000 0.00020 0.00002 0.00022 -0.00061 D111 -0.00132 -0.00000 0.00073 -0.00062 0.00011 -0.00121 D112 3.14033 -0.00000 0.00096 -0.00101 -0.00005 3.14029 D113 -3.14102 -0.00000 -0.00009 0.00036 0.00027 -3.14075 D114 0.00070 -0.00000 0.00023 -0.00039 -0.00016 0.00055 D115 0.00051 -0.00000 -0.00032 0.00075 0.00043 0.00094 D116 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00036 -0.00000 0.00043 -0.00087 -0.00043 -0.00007 D118 -3.14052 -0.00000 0.00048 -0.00099 -0.00050 -3.14102 D119 -3.14136 -0.00000 0.00011 -0.00011 -0.00000 -3.14136 D120 0.00094 -0.00000 0.00015 -0.00022 -0.00007 0.00087 D121 3.13925 -0.00001 0.00020 -0.00075 -0.00056 3.13870 D122 -0.00096 0.00001 -0.00045 0.00025 -0.00021 -0.00116 D123 -0.00303 -0.00001 0.00015 -0.00064 -0.00049 -0.00352 D124 3.13994 0.00001 -0.00050 0.00036 -0.00014 3.13980 Item Value Threshold Converged? Maximum Force 0.000743 0.000002 NO RMS Force 0.000113 0.000001 NO Maximum Displacement 0.120903 0.000006 NO RMS Displacement 0.024167 0.000004 NO Predicted change in Energy=-1.314496D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.968683 7.965735 6.694223 2 9 0 -1.988556 10.825512 2.797181 3 9 0 2.385901 9.344744 -0.045548 4 8 0 1.086390 8.426638 4.479005 5 7 0 1.113361 11.213313 5.088278 6 7 0 2.128295 10.945539 5.938046 7 7 0 2.682349 12.648987 4.556591 8 7 0 -0.488806 7.380976 6.493633 9 7 0 3.766624 4.208220 11.978946 10 6 0 3.041940 11.830882 5.579225 11 6 0 1.461135 12.226918 4.274543 12 6 0 -0.106520 10.436972 5.114934 13 6 0 -0.051266 9.194684 4.182661 14 6 0 -1.351232 8.344036 4.380131 15 6 0 -1.372008 7.119315 3.455673 16 6 0 -1.475557 7.893549 5.810097 17 6 0 -2.186815 7.265796 8.050238 18 6 0 -0.865312 7.025306 7.771183 19 6 0 2.980614 4.687515 11.268034 20 6 0 0.122653 6.431181 8.682236 21 6 0 -0.111799 6.363767 10.063985 22 6 0 0.818930 5.790514 10.914926 23 6 0 2.015538 5.276474 10.393837 24 6 0 2.265167 5.345128 9.016140 25 6 0 1.324654 5.917775 8.173961 26 6 0 0.072039 9.646487 2.731193 27 6 0 1.186183 9.283587 1.972527 28 6 0 1.300066 9.711021 0.658338 29 6 0 0.338031 10.499454 0.046379 30 6 0 -0.777914 10.869261 0.790791 31 6 0 -0.889784 10.442182 2.104220 32 1 0 3.999429 11.891273 6.079454 33 1 0 0.803143 12.622573 3.513450 34 1 0 0.903847 7.980171 5.330449 35 1 0 -2.208340 8.981247 4.145579 36 1 0 -2.738902 7.052358 8.954286 37 1 0 -1.022122 6.778262 10.484509 38 1 0 0.629792 5.745903 11.982005 39 1 0 3.190412 4.947479 8.613061 40 1 0 1.513433 5.963598 7.107296 41 1 0 1.957435 8.667306 2.417118 42 1 0 0.460490 10.814485 -0.983730 43 1 0 -1.562860 11.484439 0.364847 44 1 0 -0.939522 11.085442 4.838899 45 1 0 -0.245590 10.113061 6.147779 46 1 0 -0.492274 6.496247 3.632822 47 1 0 -2.267402 6.519831 3.639010 48 1 0 -1.375945 7.427871 2.407516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.932130 0.000000 3 F 8.717669 5.423068 0.000000 4 O 4.643624 4.247167 4.796168 0.000000 5 N 5.457921 3.875746 5.609552 2.852630 0.000000 6 N 5.952329 5.179567 6.199380 3.091801 1.350518 7 N 7.644375 5.313938 5.673234 4.514569 2.192162 8 N 2.555772 5.270469 7.408186 2.762857 4.385062 9 N 9.349416 12.697066 13.148336 9.012648 10.178038 10 C 7.232577 5.835789 6.184605 4.077197 2.083708 11 C 6.605740 4.005859 5.274970 3.824182 1.345550 12 C 4.097943 3.010814 5.834012 2.422579 1.446211 13 C 4.040987 2.886564 4.882628 1.404271 2.500272 14 C 2.848557 3.011584 5.878284 2.441025 3.848174 15 C 3.708639 3.814400 5.597586 2.966483 5.059968 16 C 1.736754 4.235238 7.162779 2.935909 4.271340 17 C 1.714645 6.348661 9.527513 4.981479 5.936940 18 C 2.543309 6.359555 8.777896 4.075697 5.352806 19 C 8.189054 11.581149 12.249106 7.978724 9.179437 20 C 3.982889 7.642070 9.475514 4.751610 6.063566 21 C 4.699296 8.731313 10.831777 6.073146 7.055266 22 C 6.073873 9.956454 11.628411 6.960012 7.965128 23 C 6.764741 10.224176 11.210207 6.765507 8.013047 24 C 6.296988 9.316878 9.905841 5.609885 7.154743 25 C 4.981617 7.998313 8.968316 4.472568 6.132602 26 C 5.270343 2.374975 3.627023 2.360464 3.015816 27 C 6.426045 3.624439 2.348551 2.650802 3.665658 28 C 7.596061 4.078208 1.344862 4.036433 4.681464 29 C 7.845248 3.617490 2.352781 4.950231 5.150872 30 C 6.934005 2.343751 3.610172 4.800517 4.707832 31 C 5.614511 1.354413 4.068906 3.688806 3.675845 32 H 8.021369 6.911232 6.826707 4.801138 3.125931 33 H 6.784550 3.396477 5.090752 4.314905 2.135962 34 H 4.105676 4.783243 5.741071 0.978577 3.248962 35 H 2.846923 2.295168 6.229344 3.357680 4.111508 36 H 2.448457 7.260141 10.607340 6.045631 6.862907 37 H 4.423286 8.741238 11.361494 6.574880 7.304059 38 H 6.770326 10.817540 12.676656 7.980590 8.811917 39 H 7.122236 9.756918 9.744469 5.798437 7.483242 40 H 4.926311 7.381005 7.959681 3.627236 5.638794 41 H 6.561438 4.513663 2.589832 2.251226 3.785460 42 H 8.878376 4.504802 2.597602 5.994584 6.120015 43 H 7.376897 2.555709 4.509926 5.770180 5.435667 44 H 4.158400 2.310119 6.160057 3.362006 2.071924 45 H 3.510675 3.843440 6.772914 2.720846 2.044467 46 H 4.202877 4.656147 5.470671 2.633365 5.191062 47 H 3.452066 4.396058 6.573381 3.948345 5.963113 48 H 4.604559 3.474349 4.882972 3.369228 5.264285 6 7 8 9 10 6 N 0.000000 7 N 2.262107 0.000000 8 N 4.456906 6.446727 0.000000 9 N 9.196090 11.292191 7.633068 0.000000 10 C 1.321867 1.358081 5.753605 9.979308 0.000000 11 C 2.203242 1.322519 5.675366 11.356612 2.087579 12 C 2.435273 3.603130 3.374325 10.045560 3.474386 13 C 3.301115 4.420937 2.970113 10.011153 4.297424 14 C 4.615413 5.901993 2.477530 10.051837 5.735494 15 C 5.749286 6.944573 3.174541 10.369484 6.796416 16 C 4.724274 6.440003 1.305232 8.894764 5.996972 17 C 6.051615 8.055624 2.306409 7.760604 7.367890 18 C 5.262158 7.385478 1.378547 6.862658 6.569997 19 C 8.264266 10.417172 6.487412 1.163156 9.132032 20 C 5.650895 7.888860 2.462920 5.393365 6.878059 21 C 6.560033 8.811506 3.731523 4.832767 7.742641 22 C 7.284096 9.536216 4.877251 3.510655 8.360474 23 C 7.211455 9.427196 5.090408 2.592305 8.197210 24 C 6.392026 8.567845 4.253479 3.510721 7.381108 25 C 5.560897 7.761309 2.872820 4.833603 6.681808 26 C 4.024877 4.377305 4.427532 11.346615 4.658668 27 C 4.401705 4.499091 5.183234 11.512882 4.789657 28 C 5.485009 5.073335 6.532981 12.826571 5.634099 29 C 6.173799 5.518907 7.209414 13.918371 6.300493 30 C 5.911523 5.414987 6.691347 13.791197 6.200411 31 C 4.905140 4.862535 5.366443 12.571979 5.427946 32 H 2.101321 2.151265 6.376408 9.689558 1.081970 33 H 3.232203 2.149477 6.166439 12.298301 3.147446 34 H 3.265250 5.055667 1.910893 8.162452 4.411497 35 H 5.087022 6.126996 3.321298 10.947312 6.143387 36 H 6.924173 8.947175 3.350483 7.717485 8.224565 37 H 6.925435 9.128457 4.071213 5.636537 8.130644 38 H 8.112408 10.344193 5.834976 3.493451 9.156474 39 H 6.652858 8.719306 4.893927 3.493953 7.523791 40 H 5.154119 7.250302 2.528735 5.647230 6.252708 41 H 4.197199 4.577841 4.925110 10.704447 4.602530 42 H 7.121077 6.244775 8.282579 14.919928 7.125260 43 H 6.706385 6.078544 7.453457 14.704900 6.965196 44 H 3.261779 3.955037 4.082200 10.973800 4.117743 45 H 2.524349 4.187556 2.764608 9.217783 3.752602 46 H 5.654878 6.984825 2.994494 9.645261 6.688608 47 H 6.647904 7.931491 3.471865 10.550240 7.756340 48 H 6.092482 6.953296 4.181575 11.332451 6.997425 11 12 13 14 15 11 C 0.000000 12 C 2.523431 0.000000 13 C 3.389726 1.554177 0.000000 14 C 4.795553 2.543546 1.566049 0.000000 15 C 5.897868 3.919369 2.565156 1.534600 0.000000 16 C 5.455288 2.970945 2.523906 1.504393 2.480619 17 C 7.223305 4.795831 4.820719 3.915416 4.668553 18 C 6.685477 4.389863 4.271576 3.670749 4.346171 19 C 10.395207 8.969242 8.928011 8.920664 9.267791 20 C 7.403368 5.368849 5.283311 4.933504 5.479461 21 C 8.388581 6.409691 6.527459 6.145230 6.769694 22 C 9.270081 7.489055 7.594012 7.343952 7.887102 23 C 9.276949 7.681191 7.629073 7.543854 7.937861 24 C 8.395727 6.838946 6.599050 6.600331 6.877177 25 C 7.418178 5.641724 5.344321 5.238345 5.565781 26 C 3.312120 2.517731 1.525153 2.537928 2.999457 27 C 3.746742 3.588328 2.534536 3.621848 3.664442 28 C 4.408245 4.729348 3.809666 4.769672 4.656394 29 C 4.703496 5.088397 4.354631 5.126485 5.096358 30 C 4.358107 4.397255 3.851883 4.425925 4.638603 31 C 3.663660 3.110936 2.565011 3.129684 3.619449 32 H 3.132618 4.461402 5.222791 6.640795 7.649061 33 H 1.081092 2.858162 3.595592 4.868095 5.917810 34 H 4.411391 2.665176 1.924760 2.474042 3.071705 35 H 4.900618 2.734306 2.167925 1.093474 2.154580 36 H 8.143486 5.755491 5.880591 4.951460 5.666359 37 H 8.626592 6.561770 6.818720 6.310578 7.045798 38 H 10.104436 8.348949 8.554980 8.274251 8.865201 39 H 8.648893 7.296656 6.940869 7.076781 7.220193 40 H 6.874329 5.157987 4.630517 4.616300 4.795393 41 H 4.045637 3.830123 2.725830 3.860726 3.815765 42 H 5.535856 6.136588 5.438497 6.177092 6.059756 43 H 4.998155 5.077542 4.701447 5.101904 5.352003 44 H 2.717465 1.091146 2.189661 2.809854 4.222621 45 H 3.300047 1.091343 2.177813 2.734314 4.180762 46 H 6.088366 4.227857 2.788973 2.170393 1.092487 47 H 6.846658 4.710813 3.515915 2.171716 1.093035 48 H 5.879257 4.242198 2.833292 2.175127 1.092637 16 17 18 19 20 16 C 0.000000 17 C 2.432734 0.000000 18 C 2.229821 1.371889 0.000000 19 C 7.741137 6.610906 5.699507 0.000000 20 C 3.597496 2.535675 1.469380 4.230209 0.000000 21 C 4.721825 3.028948 2.502470 3.717873 1.403119 22 C 5.978855 4.406518 3.774189 2.452381 2.424904 23 C 6.328309 5.206691 4.270365 1.429149 2.801060 24 C 5.546727 4.943893 3.764680 2.452621 2.425154 25 C 4.163258 3.763361 2.486927 3.718741 1.402404 26 C 3.866199 6.249988 5.757666 10.292176 6.764294 27 C 4.872782 7.237898 6.552318 10.523797 7.368006 28 C 6.127635 8.530982 7.905346 11.858563 8.747948 29 C 6.580295 8.994062 8.555135 12.910749 9.548574 30 C 5.876648 8.226149 7.969284 12.732366 9.098488 31 C 4.535657 6.864899 6.617409 11.492244 7.770679 32 H 6.784527 7.971740 7.085569 8.936077 7.184461 33 H 5.729810 7.630030 7.227824 11.306640 8.093995 34 H 2.428812 4.178489 3.162099 7.099962 3.774137 35 H 2.119122 4.264926 4.332948 9.802589 5.702423 36 H 3.491356 1.080582 2.216034 6.607479 2.940811 37 H 4.826965 2.742239 2.729058 4.583342 2.163136 38 H 6.865662 5.069728 4.647927 2.675127 3.408118 39 H 6.189281 5.882681 4.634114 2.675907 3.408416 40 H 3.787017 4.034439 2.688196 4.592685 2.152520 41 H 4.888398 7.132397 6.271369 9.758296 6.900608 42 H 7.644359 10.060517 9.631414 13.928264 10.618776 43 H 6.523255 8.789283 8.673192 13.627943 9.877011 44 H 3.379162 5.143747 5.008842 9.881028 6.128752 45 H 2.559898 3.936321 3.543124 8.127850 4.485010 46 H 2.767639 4.793458 4.188685 8.580729 5.087135 47 H 2.688446 4.474582 4.392745 9.439336 5.581608 48 H 3.435744 5.702989 5.402936 10.246850 6.527733 21 22 23 24 25 21 C 0.000000 22 C 1.385271 0.000000 23 C 2.411757 1.402727 0.000000 24 C 2.790264 2.428037 1.401812 0.000000 25 C 2.415471 2.790134 2.411729 1.386274 0.000000 26 C 8.036161 9.077438 9.032736 7.925406 6.715360 27 C 8.699528 9.607442 9.362865 8.141753 7.057311 28 C 10.082840 10.990882 10.721802 9.478676 8.418664 29 C 10.847059 11.854565 11.711679 10.523190 9.382047 30 C 10.331278 11.438605 11.458670 10.364977 9.135053 31 C 8.977560 10.108722 10.190347 9.149224 7.887696 32 H 7.958141 8.409318 8.142806 7.381314 6.871977 33 H 9.106002 10.072693 10.137790 9.240038 8.182094 34 H 5.103985 5.999016 5.846685 4.730851 3.537812 35 H 6.802515 8.072745 8.402810 7.546919 6.172096 36 H 2.933813 4.253767 5.275488 5.287643 4.290534 37 H 1.085049 2.133161 3.389832 3.875080 3.403884 38 H 2.147210 1.084628 2.159382 3.410488 3.874735 39 H 3.875003 3.410750 2.158640 1.084746 2.148333 40 H 3.397577 3.874319 3.394937 2.142730 1.084210 41 H 8.250006 9.043499 8.667708 7.394501 6.411051 42 H 11.924279 12.920789 12.748991 11.539849 10.420550 43 H 11.063460 12.222843 12.325761 11.277845 10.015376 44 H 7.090900 8.249032 8.563517 7.789132 6.553924 45 H 5.423262 6.522523 6.821603 6.104472 4.916452 46 H 6.443769 7.432789 7.313568 6.157001 4.925220 47 H 6.778738 7.937021 8.094269 7.130051 5.816452 48 H 7.832745 8.937250 8.939350 7.827478 6.544120 26 27 28 29 30 26 C 0.000000 27 C 1.395918 0.000000 28 C 2.410175 1.386637 0.000000 29 C 2.829581 2.430585 1.386229 0.000000 30 C 2.445967 2.787210 2.382659 1.391489 0.000000 31 C 1.396900 2.381035 2.724081 2.396982 1.385643 32 H 5.627993 5.619718 6.436502 7.193121 7.199824 33 H 3.162836 3.697296 4.108009 4.092011 3.603709 34 H 3.197601 3.613066 4.998145 5.881185 5.637700 35 H 2.764626 4.041825 5.000233 5.058893 4.106740 36 H 7.304641 8.314423 9.602318 10.034979 9.222628 37 H 8.338933 9.143691 10.514146 11.164759 10.524451 38 H 10.055007 10.630824 12.016524 12.850702 12.388450 39 H 8.148699 8.180186 9.462682 10.599460 10.583147 40 H 5.898438 6.123338 7.461753 8.474203 8.319497 41 H 2.147594 1.082725 2.148205 3.405825 3.869843 42 H 3.913536 3.407307 2.149165 1.084143 2.164618 43 H 3.413291 3.871127 3.380458 2.164487 1.084441 44 H 2.745227 3.997673 4.937801 4.994375 4.057096 45 H 3.462895 4.491184 5.717050 6.141417 5.436224 46 H 3.324966 3.652815 4.732316 5.438534 5.223216 47 H 4.009127 4.726813 5.638699 5.960930 5.408186 48 H 2.669023 3.193336 3.928541 4.236426 3.848975 31 32 33 34 35 31 C 0.000000 32 H 6.465814 0.000000 33 H 3.099361 4.163582 0.000000 34 H 4.437022 5.043844 4.986334 0.000000 35 H 2.835501 7.123518 4.767376 3.477323 0.000000 36 H 7.863431 8.779799 8.554302 5.221365 5.208241 37 H 9.147189 8.412096 9.278105 5.631897 6.814858 38 H 11.042408 9.162976 10.910319 7.022125 8.940470 39 H 9.444828 7.435721 9.519041 5.020073 8.085555 40 H 7.131896 6.509529 7.600144 2.755965 5.632900 41 H 3.369681 5.289273 4.263622 3.173279 4.521042 42 H 3.390765 7.973213 4.859139 6.935328 6.065742 43 H 2.136528 7.985068 4.099638 6.559097 4.580016 44 H 2.809755 5.155732 2.675158 3.644495 2.553082 45 H 4.107758 4.602922 3.786447 2.557040 3.023607 46 H 4.250300 7.434225 6.262925 2.652003 3.063173 47 H 4.431507 8.607051 6.832824 3.879482 2.513696 48 H 3.068292 7.893018 5.740771 3.747802 2.475221 36 37 38 39 40 36 H 0.000000 37 H 2.316041 0.000000 38 H 4.714022 2.457046 0.000000 39 H 6.301088 4.959790 4.306278 0.000000 40 H 4.762261 4.300963 4.958931 2.472263 0.000000 41 H 8.209641 8.805057 10.088820 7.331238 5.431845 42 H 11.097472 12.247846 13.922265 11.574655 9.492339 43 H 9.736780 11.173543 13.141418 11.548094 9.241422 44 H 6.036551 7.101516 9.055240 8.305133 6.115219 45 H 4.843654 5.525496 7.340064 6.675849 4.607915 46 H 5.802980 6.877927 8.457594 6.384640 4.047041 47 H 5.362653 6.962640 8.865566 7.549914 5.160728 48 H 6.697675 8.110795 9.925866 8.093994 5.707935 41 42 43 44 45 41 H 0.000000 42 H 4.291502 0.000000 43 H 4.953840 2.522190 0.000000 44 H 4.483834 5.994703 4.534853 0.000000 45 H 4.567424 7.200623 6.087544 1.772071 0.000000 46 H 3.491777 6.392769 6.058703 4.766064 4.412166 47 H 4.894274 6.874241 5.988644 4.903857 4.826277 48 H 3.556362 5.132466 4.545677 4.413606 4.741046 46 47 48 46 H 0.000000 47 H 1.775296 0.000000 48 H 1.774873 1.770822 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293943 0.0721880 0.0655016 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3118.9307578051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.023398 0.006107 -0.006045 Rot= 1.000000 -0.000172 -0.000186 0.000602 Ang= -0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1394. Iteration 1 A*A^-1 deviation from orthogonality is 3.85D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2212. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3311 3035. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20978676 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 -0.000108362 0.000177220 0.000142874 2 9 -0.000058506 -0.000014426 -0.000034459 3 9 -0.000021889 0.000005310 0.000031893 4 8 -0.000197756 -0.000269254 0.000413816 5 7 0.000218489 0.000125683 0.000124431 6 7 0.000023602 -0.000248342 0.000127223 7 7 -0.000055394 0.000130676 -0.000144250 8 7 0.000058032 0.000016874 -0.000180749 9 7 0.000038483 -0.000058151 0.000086770 10 6 -0.000318992 -0.000065124 -0.000079805 11 6 0.000234962 0.000107693 -0.000067183 12 6 -0.000036716 0.000007663 0.000096470 13 6 -0.000016941 0.000004000 0.000183143 14 6 -0.000180034 0.000054731 0.000003391 15 6 0.000097498 0.000088254 -0.000015906 16 6 0.000493936 -0.000195546 -0.000060512 17 6 -0.000091601 -0.000190350 0.000021165 18 6 -0.000058438 0.000223949 -0.000028085 19 6 -0.000068685 0.000100075 -0.000186865 20 6 -0.000112773 0.000041928 0.000068231 21 6 -0.000014086 -0.000004958 0.000137096 22 6 -0.000123082 0.000041612 0.000071042 23 6 0.000033247 -0.000037705 0.000041372 24 6 0.000050449 -0.000015767 -0.000107255 25 6 0.000189765 -0.000089929 -0.000049997 26 6 0.000064624 -0.000006709 0.000085640 27 6 -0.000047039 -0.000028921 -0.000017500 28 6 0.000109214 -0.000072001 -0.000038789 29 6 -0.000106406 0.000077493 0.000047024 30 6 0.000023946 0.000012861 -0.000065201 31 6 0.000014235 -0.000187919 0.000006098 32 1 -0.000033467 -0.000008643 -0.000006375 33 1 0.000036975 0.000034791 0.000049475 34 1 -0.000104383 0.000322121 -0.000566754 35 1 -0.000014598 -0.000065109 -0.000052096 36 1 0.000006126 -0.000008053 0.000030989 37 1 0.000016636 -0.000012347 0.000013284 38 1 -0.000040267 0.000017176 0.000008051 39 1 0.000014064 -0.000005438 -0.000037799 40 1 0.000003881 0.000022430 -0.000000768 41 1 0.000025127 -0.000009322 -0.000006984 42 1 0.000003802 0.000001038 -0.000012034 43 1 0.000002657 -0.000001640 0.000013703 44 1 0.000022132 -0.000056197 0.000052426 45 1 -0.000001424 -0.000018357 -0.000064595 46 1 -0.000004838 -0.000009340 0.000016869 47 1 0.000027341 0.000048143 0.000008465 48 1 0.000006454 0.000017826 -0.000056978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566754 RMS 0.000118120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000620570 RMS 0.000090016 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= -5.32D-06 DEPred=-1.31D-05 R= 4.05D-01 Trust test= 4.05D-01 RLast= 4.31D-02 DXMaxT set to 7.55D-02 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00250 0.00301 0.00339 0.00654 0.00802 Eigenvalues --- 0.00913 0.01163 0.01281 0.01554 0.01622 Eigenvalues --- 0.01789 0.01803 0.02032 0.02063 0.02068 Eigenvalues --- 0.02128 0.02137 0.02144 0.02173 0.02173 Eigenvalues --- 0.02182 0.02197 0.02203 0.02209 0.02218 Eigenvalues --- 0.02228 0.02235 0.02244 0.02254 0.02260 Eigenvalues --- 0.02286 0.02407 0.02480 0.02503 0.02921 Eigenvalues --- 0.03147 0.04443 0.04492 0.04996 0.05393 Eigenvalues --- 0.05533 0.05605 0.05819 0.05908 0.06102 Eigenvalues --- 0.06905 0.08044 0.08549 0.09605 0.12717 Eigenvalues --- 0.15638 0.15695 0.15896 0.15995 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16005 0.16020 0.16137 0.16976 0.18267 Eigenvalues --- 0.18988 0.19233 0.20648 0.21813 0.22033 Eigenvalues --- 0.22350 0.22853 0.23323 0.23358 0.23650 Eigenvalues --- 0.23971 0.24547 0.24580 0.24961 0.24990 Eigenvalues --- 0.25004 0.25129 0.25136 0.25611 0.25875 Eigenvalues --- 0.27171 0.27795 0.29116 0.29991 0.30575 Eigenvalues --- 0.30980 0.32417 0.33427 0.34370 0.34454 Eigenvalues --- 0.34535 0.34589 0.34680 0.34779 0.35320 Eigenvalues --- 0.35414 0.35446 0.35447 0.35483 0.35492 Eigenvalues --- 0.35669 0.35787 0.35850 0.35957 0.36092 Eigenvalues --- 0.38461 0.39370 0.40910 0.41607 0.42334 Eigenvalues --- 0.42887 0.43032 0.45360 0.45744 0.46284 Eigenvalues --- 0.46681 0.46740 0.46887 0.47329 0.47596 Eigenvalues --- 0.47795 0.47990 0.49256 0.50620 0.52075 Eigenvalues --- 0.52870 0.54112 0.55159 0.57620 0.59367 Eigenvalues --- 0.63124 0.63942 1.25761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.05672480D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71220 1.12769 -0.82560 -1.00322 0.40475 RFO-DIIS coefs: 0.87024 -0.06616 -0.14091 -0.06060 -0.01838 Iteration 1 RMS(Cart)= 0.00651169 RMS(Int)= 0.00000810 Iteration 2 RMS(Cart)= 0.00001527 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28199 0.00021 -0.00004 0.00049 0.00046 3.28245 R2 3.24021 -0.00001 0.00007 -0.00007 -0.00000 3.24021 R3 2.55947 0.00003 0.00003 0.00000 0.00003 2.55950 R4 2.54142 -0.00004 -0.00003 -0.00006 -0.00009 2.54133 R5 2.65369 -0.00031 0.00036 -0.00074 -0.00038 2.65331 R6 1.84924 -0.00062 0.00004 -0.00063 -0.00059 1.84865 R7 2.55211 -0.00010 -0.00024 0.00020 -0.00003 2.55208 R8 2.54272 0.00019 0.00017 0.00001 0.00018 2.54290 R9 2.73294 0.00013 -0.00010 0.00021 0.00012 2.73306 R10 2.49797 -0.00006 -0.00004 -0.00001 -0.00006 2.49791 R11 2.56640 0.00008 -0.00001 0.00008 0.00007 2.56647 R12 2.49920 -0.00022 -0.00033 0.00016 -0.00017 2.49903 R13 2.46653 -0.00013 -0.00014 0.00001 -0.00013 2.46640 R14 2.60508 0.00008 -0.00018 0.00031 0.00013 2.60520 R15 2.19805 0.00010 -0.00003 0.00007 0.00004 2.19808 R16 2.04463 -0.00003 -0.00010 0.00006 -0.00004 2.04459 R17 2.04297 -0.00004 0.00001 -0.00007 -0.00006 2.04291 R18 2.93697 0.00006 -0.00013 0.00026 0.00013 2.93710 R19 2.06197 -0.00006 0.00006 -0.00012 -0.00006 2.06191 R20 2.06234 -0.00006 0.00011 -0.00021 -0.00010 2.06223 R21 2.95940 -0.00029 -0.00042 0.00016 -0.00027 2.95914 R22 2.88212 -0.00007 -0.00004 -0.00005 -0.00010 2.88202 R23 2.89997 -0.00009 0.00010 -0.00023 -0.00014 2.89984 R24 2.84289 -0.00006 -0.00065 0.00073 0.00008 2.84297 R25 2.06637 -0.00002 0.00013 -0.00021 -0.00008 2.06629 R26 2.06450 0.00001 -0.00002 0.00003 0.00001 2.06451 R27 2.06554 -0.00005 0.00010 -0.00018 -0.00009 2.06545 R28 2.06478 0.00006 -0.00010 0.00020 0.00010 2.06489 R29 2.59249 0.00002 0.00011 -0.00012 -0.00002 2.59248 R30 2.04200 0.00002 -0.00006 0.00010 0.00004 2.04205 R31 2.77673 0.00002 0.00003 -0.00002 0.00001 2.77674 R32 2.70070 -0.00010 0.00014 -0.00028 -0.00014 2.70056 R33 2.65151 0.00010 -0.00018 0.00033 0.00014 2.65165 R34 2.65016 0.00018 -0.00027 0.00053 0.00026 2.65042 R35 2.61778 -0.00007 0.00015 -0.00027 -0.00012 2.61767 R36 2.05045 -0.00001 0.00002 -0.00003 -0.00001 2.05043 R37 2.65077 0.00016 -0.00025 0.00048 0.00022 2.65099 R38 2.04965 0.00001 -0.00004 0.00007 0.00003 2.04969 R39 2.64904 0.00009 -0.00014 0.00027 0.00013 2.64917 R40 2.61968 -0.00008 0.00015 -0.00028 -0.00013 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 2.04886 R43 2.63790 0.00003 -0.00004 0.00008 0.00004 2.63794 R44 2.63976 -0.00004 -0.00001 -0.00003 -0.00004 2.63972 R45 2.62036 0.00001 -0.00008 0.00012 0.00004 2.62040 R46 2.04605 0.00002 -0.00002 0.00005 0.00003 2.04608 R47 2.61959 0.00008 -0.00005 0.00016 0.00011 2.61970 R48 2.62953 -0.00006 0.00003 -0.00010 -0.00007 2.62946 R49 2.04873 0.00001 -0.00002 0.00004 0.00002 2.04875 R50 2.61849 0.00002 0.00002 -0.00000 0.00002 2.61850 R51 2.04930 -0.00001 0.00000 -0.00001 -0.00001 2.04929 A1 1.56439 -0.00000 -0.00051 0.00058 0.00007 1.56447 A2 1.85670 -0.00040 0.00179 -0.00301 -0.00122 1.85548 A3 1.91309 0.00011 0.00046 -0.00031 0.00014 1.91323 A4 2.11282 -0.00025 -0.00050 -0.00008 -0.00058 2.11224 A5 2.25692 0.00015 0.00004 0.00038 0.00042 2.25734 A6 1.78834 -0.00022 -0.00095 0.00064 -0.00031 1.78803 A7 1.78527 -0.00015 -0.00072 0.00051 -0.00020 1.78507 A8 1.96077 -0.00009 -0.00018 0.00008 -0.00011 1.96066 A9 2.00960 0.00025 0.00107 -0.00071 0.00036 2.00996 A10 2.12180 -0.00014 -0.00053 0.00032 -0.00021 2.12159 A11 2.15176 -0.00011 -0.00053 0.00038 -0.00015 2.15161 A12 1.92847 0.00001 0.00015 -0.00013 0.00002 1.92849 A13 2.14616 0.00003 0.00018 -0.00013 0.00005 2.14620 A14 2.20850 -0.00004 -0.00032 0.00025 -0.00007 2.20843 A15 1.96930 0.00005 0.00038 -0.00034 0.00004 1.96934 A16 1.89680 0.00003 -0.00004 0.00077 0.00073 1.89753 A17 1.85903 -0.00003 -0.00049 0.00009 -0.00040 1.85862 A18 1.92883 0.00003 0.00013 0.00022 0.00034 1.92917 A19 1.91239 -0.00009 -0.00023 -0.00034 -0.00057 1.91182 A20 1.89497 -0.00000 0.00023 -0.00041 -0.00017 1.89479 A21 1.91707 -0.00003 -0.00053 0.00054 0.00002 1.91708 A22 1.92708 -0.00011 -0.00013 -0.00080 -0.00093 1.92615 A23 1.87272 -0.00001 0.00071 -0.00114 -0.00043 1.87229 A24 1.90607 0.00003 -0.00031 0.00063 0.00032 1.90639 A25 1.91448 0.00019 0.00041 0.00048 0.00089 1.91537 A26 1.92626 -0.00006 -0.00013 0.00027 0.00014 1.92640 A27 1.94849 -0.00008 0.00046 -0.00115 -0.00069 1.94780 A28 1.92955 -0.00029 -0.00136 0.00061 -0.00076 1.92879 A29 1.88292 0.00015 0.00031 0.00036 0.00067 1.88359 A30 1.90976 0.00023 -0.00024 0.00064 0.00040 1.91015 A31 1.90206 -0.00008 0.00050 -0.00053 -0.00003 1.90203 A32 1.88979 0.00006 0.00037 0.00008 0.00045 1.89025 A33 1.92471 0.00000 0.00017 -0.00025 -0.00009 1.92463 A34 1.92597 -0.00004 0.00009 -0.00023 -0.00013 1.92584 A35 1.93110 0.00001 -0.00013 0.00023 0.00010 1.93120 A36 1.89616 0.00001 -0.00006 0.00010 0.00003 1.89620 A37 1.89601 0.00000 -0.00007 0.00012 0.00005 1.89606 A38 1.88897 0.00002 -0.00000 0.00004 0.00004 1.88901 A39 1.98196 0.00004 0.00053 -0.00059 -0.00007 1.98189 A40 2.14419 -0.00001 0.00008 -0.00026 -0.00018 2.14401 A41 2.15664 -0.00002 -0.00056 0.00088 0.00032 2.15696 A42 1.92830 -0.00007 0.00039 -0.00059 -0.00020 1.92810 A43 2.10517 0.00006 -0.00018 0.00043 0.00025 2.10542 A44 2.24940 0.00002 -0.00021 0.00021 0.00000 2.24940 A45 1.98927 0.00013 -0.00022 0.00050 0.00028 1.98955 A46 2.08896 -0.00006 0.00005 -0.00021 -0.00015 2.08881 A47 2.20487 -0.00006 0.00017 -0.00031 -0.00014 2.20473 A48 2.11491 0.00004 0.00013 -0.00007 0.00006 2.11497 A49 2.09393 -0.00009 0.00005 -0.00026 -0.00021 2.09372 A50 2.07435 0.00005 -0.00018 0.00033 0.00015 2.07449 A51 2.10893 -0.00004 0.00011 -0.00021 -0.00010 2.10884 A52 2.09843 0.00004 -0.00018 0.00031 0.00013 2.09857 A53 2.07567 -0.00000 0.00007 -0.00010 -0.00004 2.07563 A54 2.09048 -0.00004 0.00012 -0.00022 -0.00009 2.09038 A55 2.09925 -0.00003 0.00014 -0.00025 -0.00011 2.09914 A56 2.09342 0.00006 -0.00026 0.00046 0.00020 2.09362 A57 2.09421 -0.00002 0.00012 -0.00019 -0.00007 2.09414 A58 2.09567 -0.00007 0.00016 -0.00031 -0.00015 2.09552 A59 2.09330 0.00009 -0.00028 0.00050 0.00022 2.09353 A60 2.09033 -0.00006 0.00019 -0.00034 -0.00015 2.09018 A61 2.09340 0.00006 -0.00025 0.00043 0.00018 2.09358 A62 2.09945 0.00000 0.00006 -0.00009 -0.00003 2.09943 A63 2.10894 -0.00001 0.00004 -0.00007 -0.00003 2.10891 A64 2.08326 -0.00000 -0.00023 0.00024 0.00001 2.08328 A65 2.09095 0.00001 0.00019 -0.00017 0.00002 2.09096 A66 2.09988 -0.00003 -0.00002 -0.00002 -0.00004 2.09984 A67 2.14150 0.00004 -0.00004 0.00013 0.00009 2.14159 A68 2.04171 -0.00001 0.00006 -0.00009 -0.00003 2.04168 A69 2.09498 0.00002 -0.00004 0.00008 0.00004 2.09502 A70 2.08673 0.00001 0.00009 -0.00009 0.00000 2.08673 A71 2.10148 -0.00003 -0.00005 0.00001 -0.00005 2.10143 A72 2.06963 -0.00000 -0.00002 0.00004 0.00002 2.06965 A73 2.07622 0.00004 -0.00004 0.00010 0.00007 2.07629 A74 2.13734 -0.00003 0.00006 -0.00014 -0.00009 2.13725 A75 2.06185 0.00001 -0.00003 0.00008 0.00005 2.06190 A76 2.10173 -0.00001 0.00000 -0.00007 -0.00007 2.10166 A77 2.11961 0.00000 0.00003 -0.00001 0.00002 2.11963 A78 2.08281 0.00001 0.00001 -0.00003 -0.00001 2.08279 A79 2.11897 0.00001 0.00002 0.00004 0.00005 2.11902 A80 2.08141 -0.00001 -0.00003 -0.00001 -0.00004 2.08137 A81 2.08307 0.00004 0.00004 0.00004 0.00008 2.08315 A82 2.05243 -0.00006 0.00003 -0.00015 -0.00012 2.05231 A83 2.14768 0.00002 -0.00007 0.00011 0.00004 2.14772 A84 3.14226 -0.00008 -0.00015 -0.00071 -0.00086 3.14140 A85 3.14136 0.00004 0.00073 0.00061 0.00134 3.14270 D1 0.00256 -0.00007 -0.00175 -0.00086 -0.00260 -0.00004 D2 3.11472 -0.00000 -0.00017 0.00025 0.00008 3.11479 D3 0.00473 0.00010 0.00101 0.00204 0.00304 0.00777 D4 -3.11213 0.00001 0.00065 0.00015 0.00080 -3.11133 D5 1.27903 -0.00004 -0.00137 0.00152 0.00015 1.27918 D6 -0.82406 0.00001 -0.00056 0.00090 0.00034 -0.82372 D7 -2.92406 0.00016 -0.00075 0.00173 0.00097 -2.92309 D8 0.00109 0.00002 0.00040 0.00014 0.00053 0.00163 D9 3.11638 0.00002 0.00016 -0.00034 -0.00017 3.11621 D10 -0.00187 -0.00002 0.00049 -0.00104 -0.00054 -0.00241 D11 -3.13308 0.00001 -0.00007 0.00026 0.00019 -3.13289 D12 -3.11433 -0.00001 0.00075 -0.00050 0.00025 -3.11408 D13 0.03764 0.00003 0.00019 0.00080 0.00098 0.03863 D14 -1.56073 0.00010 -0.00010 0.00105 0.00095 -1.55978 D15 2.57682 0.00000 -0.00049 0.00045 -0.00004 2.57678 D16 0.53822 0.00000 -0.00048 0.00049 0.00000 0.53822 D17 1.54883 0.00009 -0.00037 0.00046 0.00009 1.54892 D18 -0.59680 -0.00000 -0.00076 -0.00014 -0.00091 -0.59771 D19 -2.63541 -0.00001 -0.00076 -0.00010 -0.00086 -2.63626 D20 -0.00000 -0.00001 -0.00118 0.00081 -0.00037 -0.00037 D21 3.13388 -0.00001 0.00041 -0.00068 -0.00027 3.13361 D22 -0.00107 0.00000 0.00147 -0.00141 0.00006 -0.00101 D23 -3.13480 -0.00000 -0.00015 0.00011 -0.00004 -3.13484 D24 0.00172 0.00001 -0.00112 0.00141 0.00029 0.00201 D25 3.13247 -0.00003 -0.00052 0.00005 -0.00047 3.13199 D26 -0.00916 0.00003 0.00198 -0.00058 0.00139 -0.00776 D27 -3.12107 -0.00004 0.00038 -0.00167 -0.00130 -3.12237 D28 0.01306 0.00005 -0.00120 0.00224 0.00104 0.01410 D29 -3.14137 0.00001 -0.00099 0.00080 -0.00018 -3.14156 D30 0.93104 -0.00000 -0.00332 -0.00132 -0.00464 0.92640 D31 3.04680 -0.00014 -0.00401 -0.00157 -0.00558 3.04122 D32 -1.12326 -0.00009 -0.00411 -0.00054 -0.00465 -1.12792 D33 3.05872 0.00010 -0.00301 -0.00040 -0.00341 3.05530 D34 -1.10871 -0.00004 -0.00371 -0.00065 -0.00436 -1.11306 D35 1.00441 0.00001 -0.00381 0.00038 -0.00343 1.00099 D36 -1.13702 0.00006 -0.00279 -0.00099 -0.00378 -1.14080 D37 0.97873 -0.00008 -0.00348 -0.00124 -0.00472 0.97402 D38 3.09186 -0.00002 -0.00358 -0.00020 -0.00379 3.08807 D39 -1.05849 -0.00004 -0.00118 0.00054 -0.00063 -1.05912 D40 1.07187 0.00000 -0.00213 0.00100 -0.00114 1.07073 D41 3.13529 0.00001 -0.00227 0.00165 -0.00062 3.13467 D42 3.11504 0.00005 -0.00024 -0.00003 -0.00027 3.11477 D43 -1.03779 0.00009 -0.00119 0.00042 -0.00077 -1.03856 D44 1.02562 0.00010 -0.00133 0.00108 -0.00025 1.02537 D45 1.00910 -0.00016 -0.00046 -0.00120 -0.00166 1.00743 D46 3.13945 -0.00012 -0.00142 -0.00075 -0.00217 3.13729 D47 -1.08032 -0.00011 -0.00156 -0.00009 -0.00165 -1.08196 D48 -0.00753 -0.00012 -0.00348 -0.00006 -0.00354 -0.01108 D49 -3.13415 -0.00018 -0.00330 -0.00173 -0.00503 -3.13918 D50 2.07422 -0.00006 -0.00347 0.00019 -0.00328 2.07094 D51 -1.05239 -0.00012 -0.00329 -0.00147 -0.00476 -1.05716 D52 -2.10806 0.00006 -0.00368 0.00145 -0.00223 -2.11029 D53 1.04851 -0.00000 -0.00350 -0.00021 -0.00371 1.04480 D54 1.00691 -0.00010 -0.00120 0.00166 0.00045 1.00736 D55 3.10189 -0.00011 -0.00111 0.00147 0.00036 3.10224 D56 -1.09118 -0.00011 -0.00114 0.00153 0.00038 -1.09079 D57 -1.13480 0.00016 0.00039 0.00121 0.00160 -1.13319 D58 0.96018 0.00014 0.00048 0.00103 0.00151 0.96169 D59 3.05030 0.00014 0.00045 0.00108 0.00153 3.05184 D60 3.08500 -0.00001 -0.00021 0.00105 0.00084 3.08584 D61 -1.10321 -0.00002 -0.00012 0.00087 0.00074 -1.10247 D62 0.98691 -0.00002 -0.00015 0.00092 0.00077 0.98768 D63 2.37177 0.00002 0.00079 -0.00177 -0.00097 2.37079 D64 -0.80221 0.00010 0.00255 -0.00058 0.00197 -0.80024 D65 -1.75847 -0.00011 0.00029 -0.00237 -0.00208 -1.76055 D66 1.35073 -0.00003 0.00204 -0.00118 0.00086 1.35159 D67 0.31255 -0.00003 0.00097 -0.00260 -0.00162 0.31093 D68 -2.86143 0.00004 0.00273 -0.00141 0.00132 -2.86011 D69 -0.01088 -0.00010 -0.00014 -0.00283 -0.00297 -0.01385 D70 -3.13863 -0.00006 -0.00037 -0.00128 -0.00165 -3.14028 D71 3.10336 -0.00001 0.00026 -0.00074 -0.00048 3.10288 D72 -0.02438 0.00003 0.00004 0.00080 0.00084 -0.02355 D73 2.86129 0.00004 -0.00019 0.00161 0.00142 2.86271 D74 -0.28135 0.00004 -0.00021 0.00161 0.00140 -0.27994 D75 -0.29487 -0.00000 0.00005 -0.00001 0.00003 -0.29484 D76 2.84568 -0.00000 0.00003 -0.00001 0.00002 2.84570 D77 3.13068 -0.00001 -0.00004 -0.00014 -0.00019 3.13049 D78 -0.02997 -0.00000 -0.00016 0.00011 -0.00005 -0.03002 D79 -0.00988 -0.00001 -0.00002 -0.00015 -0.00017 -0.01005 D80 3.11266 -0.00000 -0.00015 0.00011 -0.00004 3.11262 D81 -3.13384 0.00001 0.00010 0.00005 0.00015 -3.13369 D82 -0.00131 0.00001 0.00021 0.00008 0.00029 -0.00102 D83 0.00673 0.00001 0.00008 0.00006 0.00014 0.00687 D84 3.13926 0.00001 0.00019 0.00009 0.00028 3.13954 D85 0.00631 0.00000 -0.00003 0.00013 0.00010 0.00641 D86 3.13831 0.00000 -0.00011 0.00021 0.00011 3.13842 D87 -3.11647 -0.00000 0.00009 -0.00012 -0.00004 -3.11651 D88 0.01553 -0.00000 0.00001 -0.00004 -0.00003 0.01550 D89 3.13848 0.00000 -0.00010 0.00015 0.00005 3.13853 D90 0.00051 0.00000 0.00004 -0.00003 0.00001 0.00053 D91 0.00645 0.00000 -0.00003 0.00007 0.00005 0.00649 D92 -3.13152 0.00000 0.00011 -0.00010 0.00001 -3.13151 D93 -3.14158 -0.00000 0.00015 -0.00024 -0.00009 3.14152 D94 0.00383 -0.00000 -0.00000 -0.00009 -0.00009 0.00374 D95 -0.00361 -0.00000 0.00002 -0.00006 -0.00005 -0.00366 D96 -3.14140 -0.00000 -0.00014 0.00009 -0.00005 -3.14145 D97 -0.00007 -0.00000 -0.00007 0.00005 -0.00003 -0.00010 D98 -3.13257 -0.00001 -0.00018 0.00002 -0.00017 -3.13273 D99 3.13770 -0.00000 0.00008 -0.00011 -0.00003 3.13767 D100 0.00521 -0.00001 -0.00003 -0.00014 -0.00017 0.00504 D101 -3.12803 -0.00001 0.00019 -0.00068 -0.00049 -3.12852 D102 0.01425 -0.00003 -0.00008 -0.00065 -0.00073 0.01352 D103 -0.00058 0.00004 0.00002 0.00089 0.00091 0.00034 D104 -3.14148 0.00003 -0.00025 0.00092 0.00067 -3.14081 D105 -0.01127 -0.00000 -0.00080 0.00160 0.00080 -0.01047 D106 3.12856 0.00001 0.00001 0.00035 0.00036 3.12892 D107 -3.13836 -0.00006 -0.00063 -0.00001 -0.00064 -3.13900 D108 0.00147 -0.00005 0.00018 -0.00126 -0.00108 0.00040 D109 3.14108 -0.00002 0.00003 -0.00034 -0.00032 3.14076 D110 -0.00061 -0.00001 -0.00025 0.00008 -0.00017 -0.00078 D111 -0.00121 -0.00000 0.00030 -0.00038 -0.00007 -0.00128 D112 3.14029 0.00000 0.00003 0.00005 0.00007 3.14036 D113 -3.14075 -0.00001 -0.00001 -0.00031 -0.00033 -3.14107 D114 0.00055 0.00001 -0.00014 0.00020 0.00006 0.00061 D115 0.00094 -0.00002 0.00026 -0.00074 -0.00047 0.00047 D116 -3.14095 0.00000 0.00014 -0.00023 -0.00009 -3.14103 D117 -0.00007 0.00002 -0.00005 0.00039 0.00033 0.00026 D118 -3.14102 0.00002 0.00004 0.00034 0.00037 -3.14065 D119 -3.14136 -0.00000 0.00007 -0.00013 -0.00006 -3.14142 D120 0.00087 0.00000 0.00016 -0.00018 -0.00002 0.00085 D121 3.13870 0.00003 0.00063 -0.00060 0.00003 3.13872 D122 -0.00116 0.00001 -0.00017 0.00063 0.00046 -0.00071 D123 -0.00352 0.00002 0.00054 -0.00056 -0.00001 -0.00354 D124 3.13980 0.00001 -0.00026 0.00067 0.00041 3.14022 Item Value Threshold Converged? Maximum Force 0.000621 0.000002 NO RMS Force 0.000090 0.000001 NO Maximum Displacement 0.033769 0.000006 NO RMS Displacement 0.006513 0.000004 NO Predicted change in Energy=-5.007539D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.969685 7.967127 6.694881 2 9 0 -1.994391 10.819374 2.791086 3 9 0 2.388692 9.346972 -0.042695 4 8 0 1.081948 8.426547 4.478538 5 7 0 1.113798 11.209633 5.093509 6 7 0 2.124050 10.936349 5.947065 7 7 0 2.691003 12.639215 4.569707 8 7 0 -0.489827 7.382655 6.491891 9 7 0 3.771143 4.214268 11.975057 10 6 0 3.042663 11.818409 5.592981 11 6 0 1.469354 12.222496 4.282060 12 6 0 -0.109145 10.437834 5.114532 13 6 0 -0.054604 9.195733 4.181852 14 6 0 -1.354626 8.345349 4.378966 15 6 0 -1.374913 7.121576 3.453362 16 6 0 -1.477488 7.893891 5.808800 17 6 0 -2.187065 7.265460 8.049567 18 6 0 -0.865262 7.027353 7.769931 19 6 0 2.985293 4.693775 11.264079 20 6 0 0.123896 6.434452 8.680499 21 6 0 -0.110089 6.365956 10.062350 22 6 0 0.821768 5.793647 10.912593 23 6 0 2.019079 5.281807 10.390634 24 6 0 2.268344 5.351664 9.012861 25 6 0 1.326675 5.923308 8.171408 26 6 0 0.069964 9.646560 2.730242 27 6 0 1.186038 9.285281 1.973604 28 6 0 1.300863 9.711313 0.659021 29 6 0 0.337719 10.496627 0.044673 30 6 0 -0.780482 10.864130 0.786768 31 6 0 -0.893301 10.438301 2.100530 32 1 0 3.998245 11.874265 6.097323 33 1 0 0.816141 12.621966 3.518891 34 1 0 0.897410 7.980542 5.329437 35 1 0 -2.212037 8.982337 4.145112 36 1 0 -2.738315 7.051280 8.953977 37 1 0 -1.020922 6.778710 10.483457 38 1 0 0.632929 5.748108 11.979703 39 1 0 3.194114 4.955768 8.609181 40 1 0 1.515080 5.970277 7.104724 41 1 0 1.958197 8.671516 2.420138 42 1 0 0.460981 10.810718 -0.985639 43 1 0 -1.566517 11.476515 0.358822 44 1 0 -0.939133 11.089179 4.836326 45 1 0 -0.252973 10.113341 6.146484 46 1 0 -0.495266 6.498368 3.630476 47 1 0 -2.270385 6.522009 3.635774 48 1 0 -1.378320 7.431053 2.405417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.932152 0.000000 3 F 8.718435 5.423071 0.000000 4 O 4.641009 4.246996 4.795447 0.000000 5 N 5.454637 3.887710 5.610299 2.850399 0.000000 6 N 5.943202 5.189937 6.202692 3.088957 1.350501 7 N 7.641215 5.331814 5.674903 4.510427 2.192180 8 N 2.555877 5.269792 7.405757 2.759307 4.378681 9 N 9.348956 12.697013 13.140859 9.009598 10.166234 10 C 7.224602 5.849837 6.188418 4.073219 2.083411 11 C 6.605675 4.023591 5.274213 3.820722 1.345645 12 C 4.096900 3.016310 5.833194 2.422492 1.446272 13 C 4.040109 2.886731 4.882557 1.404072 2.500415 14 C 2.848671 3.008565 5.879351 2.439959 3.848092 15 C 3.710216 3.807370 5.598171 2.964810 5.059246 16 C 1.736996 4.234647 7.162317 2.933263 4.268553 17 C 1.714644 6.349728 9.526539 4.978636 5.932156 18 C 2.543129 6.359500 8.775304 4.072177 5.345220 19 C 8.188662 11.580666 12.241377 7.974953 9.167052 20 C 3.982714 7.641980 9.471335 4.747923 6.053822 21 C 4.699031 8.732400 10.827849 6.070086 7.046169 22 C 6.073568 9.957287 11.623240 6.956789 7.954868 23 C 6.764415 10.223782 11.203416 6.761692 8.001137 24 C 6.296874 9.315430 9.898488 5.605579 7.142135 25 C 4.981570 7.996800 8.962190 4.468040 6.120785 26 C 5.270515 2.375028 3.627042 2.359891 3.019572 27 C 6.426353 3.624479 2.348541 2.650086 3.666354 28 C 7.596800 4.078259 1.344813 4.035748 4.684511 29 C 7.846181 3.617414 2.352835 4.949573 5.157656 30 C 6.934770 2.343687 3.610186 4.799961 4.717593 31 C 5.614813 1.354431 4.068893 3.688318 3.685284 32 H 8.010921 6.925004 6.832108 4.797084 3.125606 33 H 6.788734 3.417328 5.087573 4.311974 2.136049 34 H 4.101102 4.781705 5.740284 0.978266 3.244921 35 H 2.847104 2.292480 6.231966 3.357143 4.113573 36 H 2.448638 7.261762 10.606437 6.042790 6.858126 37 H 4.423045 8.743408 11.358755 6.572403 7.296688 38 H 6.769950 10.819022 12.671724 7.977664 8.802225 39 H 7.122166 9.754624 9.735828 5.793942 7.469839 40 H 4.926307 7.378184 7.953041 3.621838 5.626443 41 H 6.561525 4.513740 2.589809 2.250519 3.781793 42 H 8.879519 4.504728 2.597646 5.993922 6.127098 43 H 7.377691 2.555547 4.509972 5.769639 5.447253 44 H 4.162280 2.317190 6.157480 3.361903 2.072481 45 H 3.505353 3.845740 6.772862 2.722009 2.044181 46 H 4.203639 4.650058 5.470278 2.631480 5.188985 47 H 3.454782 4.388282 6.574081 3.946599 5.962508 48 H 4.606443 3.465401 4.884094 3.367752 5.264423 6 7 8 9 10 6 N 0.000000 7 N 2.262367 0.000000 8 N 4.444990 6.437694 0.000000 9 N 9.178016 11.268791 7.632801 0.000000 10 C 1.321837 1.358115 5.741292 9.954121 0.000000 11 C 2.203416 1.322431 5.669727 11.340730 2.087367 12 C 2.434910 3.603296 3.372856 10.042719 3.474016 13 C 3.300342 4.421127 2.968662 10.009264 4.296833 14 C 4.612310 5.902609 2.477722 10.051862 5.733422 15 C 5.745763 6.944224 3.175563 10.370807 6.793613 16 C 4.716646 6.436597 1.305163 8.894408 5.990007 17 C 6.040005 8.048741 2.306665 7.760122 7.356236 18 C 5.247769 7.374378 1.378613 6.862419 6.554784 19 C 8.245127 10.393808 6.486934 1.163175 9.106320 20 C 5.633769 7.873229 2.462874 5.393120 6.858495 21 C 6.543351 8.795967 3.731763 4.832408 7.722975 22 C 7.266347 9.517775 4.877277 3.510282 8.338369 23 C 7.192369 9.405643 5.090026 2.592251 8.172659 24 C 6.372490 8.545681 4.252966 3.510937 7.356217 25 C 5.542030 7.741902 2.872308 4.833631 6.659213 26 C 4.028744 4.382861 4.425905 11.343506 4.663597 27 C 4.403894 4.500394 5.181064 11.507693 4.792043 28 C 5.490152 5.079230 6.530819 12.820783 5.640716 29 C 6.182440 5.532140 7.207515 13.913680 6.312491 30 C 5.922009 5.432566 6.689812 13.788248 6.215044 31 C 4.914091 4.877305 5.365055 12.569881 5.440011 32 H 2.101159 2.151195 6.361842 9.657892 1.081951 33 H 3.232330 2.149330 6.163981 12.285282 3.147213 34 H 3.259280 5.049496 1.906094 8.161337 4.404632 35 H 5.085947 6.131301 3.321500 10.947190 6.144225 36 H 6.912155 8.940042 3.350727 7.716774 8.212278 37 H 6.910548 9.115720 4.071782 5.636056 8.113448 38 H 8.095308 10.326232 5.835101 3.493003 9.134856 39 H 6.633193 8.695161 4.893273 3.494553 7.497749 40 H 5.135454 7.230757 2.527850 5.647436 6.230531 41 H 4.194782 4.571684 4.922719 10.698145 4.598471 42 H 7.130495 6.259255 8.280647 14.914756 7.138540 43 H 6.718670 6.099992 7.452080 14.702645 6.982682 44 H 3.261931 3.956209 4.084249 10.973267 4.118131 45 H 2.523361 4.187274 2.762617 9.217637 3.751644 46 H 5.650051 6.981724 2.994944 9.646315 6.683651 47 H 6.643758 7.931445 3.473975 10.553168 7.753127 48 H 6.090728 6.954747 4.182228 11.333256 6.996752 11 12 13 14 15 11 C 0.000000 12 C 2.523823 0.000000 13 C 3.390248 1.554246 0.000000 14 C 4.797554 2.543772 1.565907 0.000000 15 C 5.898812 3.919084 2.564379 1.534528 0.000000 16 C 5.454506 2.970862 2.523163 1.504438 2.480943 17 C 7.220507 4.795430 4.820017 3.915664 4.669625 18 C 6.678711 4.387965 4.270052 3.670862 4.347573 19 C 10.379225 8.965863 8.925611 8.920407 9.268923 20 C 7.393103 5.366330 5.281511 4.933633 5.481016 21 C 8.378870 6.407894 6.526176 6.145545 6.771224 22 C 9.258155 7.486828 7.592436 7.344123 7.888532 23 C 9.262291 7.677969 7.626791 7.543694 7.939124 24 C 8.380167 6.835097 6.596332 6.600079 6.878513 25 C 7.404536 5.637998 5.341653 5.238155 5.567260 26 C 3.316908 2.518538 1.525101 2.537893 2.997685 27 C 3.746527 3.587660 2.534476 3.622736 3.664665 28 C 4.411444 4.729433 3.809653 4.770270 4.655626 29 C 4.713244 5.089854 4.354594 5.126220 5.093450 30 C 4.373098 4.400223 3.851889 4.424680 4.633658 31 C 3.677576 3.114339 2.565013 3.128025 3.614245 32 H 3.132369 4.460926 5.221987 6.637713 7.645221 33 H 1.081059 2.858785 3.596775 4.872516 5.921089 34 H 4.406619 2.664136 1.923531 2.471466 3.069354 35 H 4.906121 2.735033 2.168273 1.093433 2.154466 36 H 8.140809 5.755226 5.879980 4.951760 5.667502 37 H 8.619374 6.560937 6.818064 6.311143 7.047348 38 H 10.093118 8.347143 8.553672 8.274493 8.866586 39 H 8.631576 7.292266 6.937774 7.076370 7.221441 40 H 6.860012 5.153449 4.627164 4.615835 4.796874 41 H 4.039205 3.827994 2.725767 3.862408 3.818310 42 H 5.546042 6.138091 5.438471 6.176849 6.056814 43 H 5.016452 5.081296 4.701426 5.100065 5.345875 44 H 2.718902 1.091114 2.189947 2.812546 4.224259 45 H 3.300155 1.091287 2.177415 2.731951 4.178794 46 H 6.086866 4.227399 2.788185 2.170271 1.092491 47 H 6.848276 4.710772 3.515208 2.171524 1.092989 48 H 5.881238 4.241561 2.832321 2.175177 1.092692 16 17 18 19 20 16 C 0.000000 17 C 2.432995 0.000000 18 C 2.229741 1.371880 0.000000 19 C 7.740623 6.610593 5.699249 0.000000 20 C 3.597367 2.535584 1.469387 4.229946 0.000000 21 C 4.721977 3.028900 2.502583 3.717759 1.403194 22 C 5.978822 4.406385 3.774179 2.452367 2.424851 23 C 6.327888 5.206450 4.270180 1.429076 2.800870 24 C 5.546187 4.943806 3.764611 2.452512 2.425191 25 C 4.162745 3.763322 2.486903 3.718519 1.402541 26 C 3.865744 6.249723 5.756158 10.288615 6.762108 27 C 4.872275 7.237045 6.550074 10.518183 7.364632 28 C 6.127192 8.530417 7.903213 11.852437 8.744552 29 C 6.579846 8.994070 8.553515 12.905728 9.545914 30 C 5.876133 8.226613 7.968225 12.729038 9.096754 31 C 4.535037 6.865259 6.616453 11.489722 7.769265 32 H 6.775712 7.956783 7.067097 8.903981 7.160652 33 H 5.732287 7.631411 7.224828 11.293776 8.087442 34 H 2.424343 4.174258 3.157782 7.098033 3.770720 35 H 2.119465 4.265332 4.333021 9.802229 5.702458 36 H 3.491678 1.080605 2.216047 6.607124 2.940666 37 H 4.827474 2.742378 2.729337 4.583240 2.163280 38 H 6.865734 5.069586 4.647928 2.675323 3.408069 39 H 6.188584 5.882596 4.634041 2.675954 3.408495 40 H 3.786182 4.034366 2.688110 4.592518 2.152654 41 H 4.887910 7.130965 6.268610 9.751546 6.896466 42 H 7.643948 10.060613 9.629785 13.922813 10.616004 43 H 6.522682 8.790087 8.672447 13.625314 9.875738 44 H 3.383104 5.148114 5.010980 9.880199 6.129778 45 H 2.557231 3.933556 3.540310 8.126983 4.483022 46 H 2.767190 4.793639 4.189488 8.581535 5.088239 47 H 2.689384 4.476743 4.395565 9.442226 5.584755 48 H 3.436141 5.704202 5.404092 10.247424 6.528899 21 22 23 24 25 21 C 0.000000 22 C 1.385210 0.000000 23 C 2.411743 1.402845 0.000000 24 C 2.790547 2.428356 1.401881 0.000000 25 C 2.415759 2.790312 2.411620 1.386203 0.000000 26 C 8.034588 9.075297 9.029492 7.921509 6.711797 27 C 8.696564 9.603630 9.357785 8.136084 7.052334 28 C 10.079921 10.986964 10.716373 9.472551 8.413419 29 C 10.845130 11.851751 11.707272 10.517906 9.377478 30 C 10.330510 11.437191 11.455746 10.361044 9.131525 31 C 8.977082 10.107756 10.188091 9.146048 7.884733 32 H 7.933556 8.381571 8.112343 7.351002 6.844925 33 H 9.100133 10.064432 10.126492 9.227669 8.171816 34 H 5.101216 5.996654 5.844401 4.728432 3.534583 35 H 6.802745 8.072825 8.402548 7.546561 6.171807 36 H 2.933553 4.253470 5.275207 5.287607 4.290557 37 H 1.085042 2.133076 3.389829 3.875356 3.404189 38 H 2.147103 1.084647 2.159627 3.410850 3.874931 39 H 3.875318 3.411125 2.158839 1.084778 2.148280 40 H 3.397836 3.874500 3.394880 2.142680 1.084213 41 H 8.246019 9.038551 8.661561 7.387937 6.405355 42 H 11.922252 12.917782 12.744258 11.534202 10.415743 43 H 11.063339 12.222151 12.323480 11.274411 10.012251 44 H 7.092777 8.250118 8.563114 7.787838 6.553082 45 H 5.421930 6.521550 6.820465 6.103009 4.914467 46 H 6.444758 7.433737 7.314485 6.158128 4.926482 47 H 6.781749 7.940026 8.097267 7.133220 5.819730 48 H 7.833995 8.938318 8.940093 7.828176 6.544994 26 27 28 29 30 26 C 0.000000 27 C 1.395938 0.000000 28 C 2.410241 1.386657 0.000000 29 C 2.829591 2.430593 1.386285 0.000000 30 C 2.445982 2.787212 2.382709 1.391452 0.000000 31 C 1.396879 2.381012 2.724117 2.396948 1.385652 32 H 5.633054 5.622847 6.444329 7.206380 7.215165 33 H 3.167300 3.695700 4.109223 4.100749 3.619902 34 H 3.196263 3.612100 4.997113 5.879853 5.636156 35 H 2.765968 4.044025 5.002470 5.060428 4.107186 36 H 7.304573 8.313658 9.601929 10.035342 9.223570 37 H 8.338282 9.141727 10.512393 11.164095 10.524935 38 H 10.053228 10.627302 12.012951 12.848367 12.387624 39 H 8.144063 8.173612 9.455404 10.592965 10.578105 40 H 5.894023 6.117672 7.455758 8.468668 8.314804 41 H 2.147626 1.082741 2.148209 3.405849 3.869860 42 H 3.913557 3.407313 2.149185 1.084154 2.164604 43 H 3.413274 3.871122 3.380521 2.164482 1.084437 44 H 2.744999 3.995695 4.936191 4.994137 4.058909 45 H 3.463075 4.491031 5.717367 6.142306 5.437694 46 H 3.322803 3.652244 4.730607 5.434880 5.218036 47 H 4.007498 4.727086 5.637955 5.957835 5.402839 48 H 2.666741 3.193831 3.927786 4.232687 3.842324 31 32 33 34 35 31 C 0.000000 32 H 6.477930 0.000000 33 H 3.114857 4.163310 0.000000 34 H 4.435433 5.036458 4.982720 0.000000 35 H 2.835350 7.123340 4.775868 3.474893 0.000000 36 H 7.864205 8.763726 8.556101 5.217213 5.208755 37 H 9.147806 8.390166 9.274892 5.629238 6.815376 38 H 11.041981 9.135510 10.902699 7.019954 8.940631 39 H 9.440745 7.404164 9.504546 5.018050 8.085026 40 H 7.127797 6.483674 7.588918 2.752149 5.632336 41 H 3.369676 5.285933 4.256478 3.172813 4.523605 42 H 3.390754 7.988224 4.868013 6.934014 6.067340 43 H 2.136505 8.003448 4.120091 6.557422 4.579696 44 H 2.812530 5.155985 2.676950 3.644128 2.556725 45 H 4.109181 4.601752 3.786878 2.557299 3.020364 46 H 4.245260 7.428139 6.263441 2.650067 3.063046 47 H 4.426136 8.602417 6.837381 3.876949 2.513174 48 H 3.061329 7.891752 5.744655 3.745768 2.475501 36 37 38 39 40 36 H 0.000000 37 H 2.315824 0.000000 38 H 4.713657 2.456851 0.000000 39 H 6.301092 4.960097 4.306726 0.000000 40 H 4.762318 4.301245 4.959130 2.472201 0.000000 41 H 8.208133 8.801988 10.084044 7.323833 5.425716 42 H 11.097965 12.247175 13.919759 11.567671 9.486567 43 H 9.738199 11.174761 13.141427 11.543491 9.236996 44 H 6.041253 7.104711 9.056835 8.302825 6.113260 45 H 4.840988 5.524386 7.339382 6.674417 4.605346 46 H 5.803158 6.878827 8.458446 6.385816 4.048552 47 H 5.364920 6.965473 8.868444 7.553055 5.164084 48 H 6.699064 8.112214 9.926953 8.094497 5.708688 41 42 43 44 45 41 H 0.000000 42 H 4.291521 0.000000 43 H 4.953852 2.522223 0.000000 44 H 4.480802 5.994425 4.537806 0.000000 45 H 4.566595 7.201614 6.089391 1.771889 0.000000 46 H 3.493847 6.388997 6.052541 4.767246 4.411013 47 H 4.896841 6.871015 5.981721 4.906383 4.824032 48 H 3.559678 5.128783 4.537591 4.414078 4.738846 46 47 48 46 H 0.000000 47 H 1.775284 0.000000 48 H 1.774952 1.770853 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2292477 0.0722877 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2665586155 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.001823 -0.000663 0.000815 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 2572. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2424 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2572. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1333 709. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979161 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 -0.000120411 -0.000058644 -0.000013701 2 9 0.000010595 -0.000001168 0.000013370 3 9 0.000007453 -0.000005774 0.000005225 4 8 -0.000056786 -0.000103462 0.000195507 5 7 0.000071591 0.000062196 -0.000018789 6 7 0.000002745 -0.000082058 0.000068073 7 7 -0.000014626 0.000059158 -0.000068241 8 7 -0.000066345 -0.000061626 -0.000068860 9 7 0.000056416 -0.000005130 0.000042724 10 6 -0.000126287 -0.000053188 -0.000025087 11 6 0.000074664 0.000045491 -0.000010710 12 6 -0.000001312 -0.000035168 0.000034778 13 6 0.000029161 0.000021080 0.000005998 14 6 -0.000133232 0.000039323 0.000020748 15 6 0.000052212 0.000023374 -0.000005374 16 6 0.000255072 0.000061637 0.000006124 17 6 0.000015610 0.000066162 0.000033195 18 6 -0.000028020 -0.000012049 -0.000023437 19 6 -0.000096096 -0.000005837 -0.000078335 20 6 -0.000052952 0.000003157 0.000033953 21 6 -0.000009924 -0.000003949 0.000029673 22 6 -0.000019814 0.000004417 0.000042158 23 6 0.000027556 0.000008789 0.000014423 24 6 0.000034872 -0.000008986 -0.000029288 25 6 0.000076194 -0.000032708 -0.000019862 26 6 -0.000028574 0.000024894 0.000040083 27 6 -0.000005028 0.000012436 -0.000018869 28 6 0.000039877 -0.000018389 0.000010280 29 6 -0.000065296 0.000020526 0.000013559 30 6 0.000016569 0.000007336 -0.000042078 31 6 0.000046174 -0.000045019 0.000040048 32 1 -0.000010680 -0.000005510 -0.000004510 33 1 -0.000001926 0.000005995 0.000018905 34 1 0.000035717 0.000089608 -0.000202191 35 1 -0.000018734 -0.000058286 -0.000007095 36 1 0.000017639 0.000018194 0.000015816 37 1 0.000009246 -0.000006182 0.000001247 38 1 -0.000011085 0.000006800 -0.000003710 39 1 -0.000000549 -0.000000040 -0.000009378 40 1 -0.000008921 0.000010818 0.000005736 41 1 0.000010452 -0.000006140 -0.000013065 42 1 0.000002546 0.000002548 -0.000006729 43 1 0.000002579 0.000000121 0.000008184 44 1 0.000007882 -0.000010746 -0.000006286 45 1 -0.000015981 0.000011699 -0.000018198 46 1 -0.000011480 -0.000007536 -0.000001821 47 1 0.000002813 0.000016241 0.000003044 48 1 -0.000001579 0.000005594 -0.000007236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255072 RMS 0.000049806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000223402 RMS 0.000028486 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= -4.85D-06 DEPred=-5.01D-06 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 1.2690D-01 5.6584D-02 Trust test= 9.69D-01 RLast= 1.89D-02 DXMaxT set to 7.55D-02 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00248 0.00311 0.00331 0.00630 0.00804 Eigenvalues --- 0.00931 0.01160 0.01275 0.01555 0.01601 Eigenvalues --- 0.01791 0.01865 0.02052 0.02067 0.02075 Eigenvalues --- 0.02129 0.02138 0.02150 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 0.02640 0.02972 Eigenvalues --- 0.03382 0.04472 0.04629 0.05019 0.05411 Eigenvalues --- 0.05555 0.05610 0.05849 0.05941 0.06148 Eigenvalues --- 0.06908 0.08211 0.08534 0.09602 0.12725 Eigenvalues --- 0.15687 0.15759 0.15932 0.15985 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16005 0.16022 0.16145 0.17052 0.18200 Eigenvalues --- 0.18913 0.19250 0.21185 0.21863 0.22036 Eigenvalues --- 0.22389 0.22885 0.23272 0.23416 0.23656 Eigenvalues --- 0.23947 0.24271 0.24601 0.24943 0.24983 Eigenvalues --- 0.25009 0.25012 0.25123 0.25818 0.26155 Eigenvalues --- 0.27519 0.27762 0.29094 0.29972 0.30369 Eigenvalues --- 0.30764 0.32365 0.33378 0.34396 0.34456 Eigenvalues --- 0.34530 0.34592 0.34671 0.34793 0.35327 Eigenvalues --- 0.35414 0.35434 0.35449 0.35485 0.35491 Eigenvalues --- 0.35669 0.35798 0.35855 0.35942 0.36098 Eigenvalues --- 0.38628 0.39613 0.40921 0.41622 0.42340 Eigenvalues --- 0.42872 0.42967 0.45366 0.45859 0.46521 Eigenvalues --- 0.46624 0.46754 0.46899 0.47333 0.47643 Eigenvalues --- 0.47696 0.48001 0.48853 0.50705 0.52081 Eigenvalues --- 0.52361 0.53933 0.54347 0.56727 0.59353 Eigenvalues --- 0.63039 0.63784 1.25863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.08373645D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28567 -0.06682 0.14563 0.11042 -0.31454 RFO-DIIS coefs: 0.04951 -0.06175 -0.09042 -0.04710 -0.01061 Iteration 1 RMS(Cart)= 0.00299031 RMS(Int)= 0.00000277 Iteration 2 RMS(Cart)= 0.00000443 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28245 0.00009 -0.00021 0.00042 0.00021 3.28266 R2 3.24021 0.00001 0.00002 0.00001 0.00003 3.24024 R3 2.55950 -0.00000 0.00014 -0.00006 0.00008 2.55959 R4 2.54133 0.00001 -0.00016 0.00004 -0.00012 2.54120 R5 2.65331 -0.00001 -0.00016 0.00004 -0.00012 2.65319 R6 1.84865 -0.00022 -0.00006 -0.00041 -0.00047 1.84819 R7 2.55208 -0.00004 -0.00004 -0.00012 -0.00015 2.55192 R8 2.54290 0.00005 0.00012 0.00012 0.00024 2.54314 R9 2.73306 0.00001 -0.00017 0.00015 -0.00002 2.73304 R10 2.49791 -0.00003 0.00005 -0.00008 -0.00003 2.49788 R11 2.56647 0.00005 -0.00007 0.00017 0.00009 2.56656 R12 2.49903 -0.00008 -0.00007 -0.00016 -0.00023 2.49880 R13 2.46640 -0.00005 0.00006 -0.00008 -0.00002 2.46639 R14 2.60520 0.00003 -0.00011 0.00012 0.00001 2.60521 R15 2.19808 0.00007 -0.00005 0.00010 0.00005 2.19814 R16 2.04459 -0.00001 0.00001 -0.00006 -0.00004 2.04455 R17 2.04291 -0.00001 0.00003 -0.00007 -0.00004 2.04286 R18 2.93710 -0.00002 0.00003 0.00005 0.00008 2.93718 R19 2.06191 -0.00001 0.00004 -0.00010 -0.00006 2.06184 R20 2.06223 -0.00002 0.00009 -0.00015 -0.00006 2.06217 R21 2.95914 0.00001 -0.00001 0.00021 0.00020 2.95934 R22 2.88202 -0.00005 0.00027 -0.00018 0.00010 2.88212 R23 2.89984 -0.00002 0.00004 -0.00009 -0.00005 2.89978 R24 2.84297 -0.00002 -0.00009 0.00003 -0.00006 2.84292 R25 2.06629 -0.00002 0.00005 -0.00014 -0.00009 2.06620 R26 2.06451 -0.00000 0.00001 -0.00001 0.00001 2.06452 R27 2.06545 -0.00001 -0.00000 -0.00009 -0.00009 2.06536 R28 2.06489 0.00001 -0.00001 0.00006 0.00005 2.06494 R29 2.59248 -0.00000 0.00006 -0.00002 0.00004 2.59251 R30 2.04205 0.00000 0.00000 0.00002 0.00002 2.04206 R31 2.77674 0.00003 -0.00003 0.00012 0.00009 2.77683 R32 2.70056 -0.00004 0.00007 -0.00023 -0.00017 2.70040 R33 2.65165 0.00003 -0.00003 0.00018 0.00016 2.65181 R34 2.65042 0.00007 -0.00008 0.00033 0.00026 2.65068 R35 2.61767 -0.00001 -0.00004 -0.00006 -0.00010 2.61757 R36 2.05043 -0.00001 0.00002 -0.00005 -0.00003 2.05040 R37 2.65099 0.00004 -0.00001 0.00023 0.00022 2.65122 R38 2.04969 -0.00000 0.00002 -0.00000 0.00002 2.04971 R39 2.64917 0.00003 -0.00004 0.00015 0.00011 2.64928 R40 2.61954 -0.00001 -0.00001 -0.00008 -0.00009 2.61945 R41 2.04993 0.00000 0.00002 0.00003 0.00005 2.04998 R42 2.04886 -0.00001 0.00000 -0.00003 -0.00002 2.04884 R43 2.63794 0.00003 -0.00004 0.00009 0.00005 2.63799 R44 2.63972 -0.00007 0.00005 -0.00019 -0.00013 2.63959 R45 2.62040 -0.00001 0.00006 0.00000 0.00007 2.62047 R46 2.04608 0.00001 -0.00003 0.00004 0.00001 2.04610 R47 2.61970 0.00004 -0.00004 0.00016 0.00012 2.61982 R48 2.62946 -0.00003 0.00003 -0.00010 -0.00008 2.62939 R49 2.04875 0.00001 -0.00001 0.00004 0.00003 2.04879 R50 2.61850 0.00002 -0.00007 0.00006 -0.00001 2.61849 R51 2.04929 -0.00001 0.00001 -0.00003 -0.00001 2.04928 A1 1.56447 -0.00002 0.00002 -0.00003 -0.00002 1.56445 A2 1.85548 -0.00000 0.00061 -0.00032 0.00029 1.85577 A3 1.91323 0.00006 -0.00015 0.00038 0.00023 1.91346 A4 2.11224 -0.00009 0.00047 -0.00066 -0.00020 2.11204 A5 2.25734 0.00003 -0.00027 0.00027 -0.00001 2.25733 A6 1.78803 -0.00010 0.00024 -0.00063 -0.00040 1.78763 A7 1.78507 -0.00006 0.00021 -0.00046 -0.00025 1.78482 A8 1.96066 -0.00000 -0.00009 -0.00005 -0.00014 1.96052 A9 2.00996 0.00010 -0.00026 0.00068 0.00043 2.01039 A10 2.12159 -0.00005 0.00011 -0.00039 -0.00028 2.12131 A11 2.15161 -0.00005 0.00015 -0.00029 -0.00014 2.15147 A12 1.92849 -0.00000 -0.00004 0.00002 -0.00001 1.92848 A13 2.14620 -0.00000 0.00005 -0.00007 -0.00002 2.14618 A14 2.20843 0.00000 -0.00000 0.00004 0.00004 2.20847 A15 1.96934 -0.00002 0.00021 -0.00014 0.00006 1.96941 A16 1.89753 0.00000 -0.00026 0.00030 0.00004 1.89757 A17 1.85862 0.00002 0.00031 0.00005 0.00037 1.85899 A18 1.92917 0.00001 -0.00026 0.00015 -0.00011 1.92906 A19 1.91182 -0.00000 -0.00000 -0.00016 -0.00016 1.91166 A20 1.89479 -0.00000 0.00001 -0.00021 -0.00019 1.89460 A21 1.91708 0.00002 0.00007 0.00018 0.00025 1.91733 A22 1.92615 -0.00002 0.00011 -0.00028 -0.00017 1.92598 A23 1.87229 0.00000 0.00011 -0.00002 0.00009 1.87238 A24 1.90639 0.00000 -0.00013 0.00013 0.00001 1.90639 A25 1.91537 -0.00002 0.00002 -0.00010 -0.00008 1.91529 A26 1.92640 0.00002 -0.00017 0.00008 -0.00009 1.92631 A27 1.94780 -0.00003 0.00012 -0.00052 -0.00040 1.94740 A28 1.92879 -0.00005 0.00014 -0.00063 -0.00050 1.92830 A29 1.88359 0.00005 -0.00023 0.00085 0.00061 1.88420 A30 1.91015 0.00006 -0.00026 0.00052 0.00026 1.91041 A31 1.90203 -0.00002 0.00012 -0.00022 -0.00010 1.90194 A32 1.89025 -0.00000 0.00011 0.00003 0.00014 1.89039 A33 1.92463 0.00002 -0.00014 0.00018 0.00005 1.92467 A34 1.92584 -0.00002 0.00007 -0.00022 -0.00015 1.92569 A35 1.93120 -0.00000 0.00010 -0.00004 0.00007 1.93127 A36 1.89620 -0.00000 -0.00002 0.00002 0.00000 1.89620 A37 1.89606 -0.00000 -0.00009 0.00011 0.00002 1.89607 A38 1.88901 0.00001 0.00008 -0.00006 0.00003 1.88903 A39 1.98189 0.00000 0.00008 -0.00002 0.00006 1.98195 A40 2.14401 -0.00007 0.00044 -0.00036 0.00008 2.14408 A41 2.15696 0.00006 -0.00051 0.00037 -0.00013 2.15682 A42 1.92810 0.00000 -0.00009 0.00000 -0.00008 1.92802 A43 2.10542 0.00001 -0.00005 0.00011 0.00005 2.10547 A44 2.24940 -0.00002 0.00014 -0.00013 0.00001 2.24941 A45 1.98955 0.00001 0.00008 0.00011 0.00019 1.98974 A46 2.08881 0.00000 -0.00012 0.00002 -0.00010 2.08871 A47 2.20473 -0.00002 0.00003 -0.00012 -0.00009 2.20464 A48 2.11497 0.00002 0.00004 0.00001 0.00005 2.11502 A49 2.09372 -0.00002 -0.00003 -0.00012 -0.00015 2.09357 A50 2.07449 0.00000 -0.00001 0.00010 0.00009 2.07459 A51 2.10884 -0.00000 0.00001 -0.00007 -0.00006 2.10878 A52 2.09857 0.00001 -0.00003 0.00014 0.00011 2.09867 A53 2.07563 -0.00000 0.00002 -0.00007 -0.00005 2.07558 A54 2.09038 -0.00001 0.00005 -0.00014 -0.00009 2.09029 A55 2.09914 -0.00001 0.00006 -0.00015 -0.00008 2.09906 A56 2.09362 0.00002 -0.00011 0.00029 0.00018 2.09380 A57 2.09414 -0.00001 0.00003 -0.00012 -0.00009 2.09405 A58 2.09552 -0.00002 0.00009 -0.00020 -0.00011 2.09540 A59 2.09353 0.00003 -0.00012 0.00032 0.00020 2.09373 A60 2.09018 -0.00002 0.00011 -0.00024 -0.00014 2.09004 A61 2.09358 0.00002 -0.00011 0.00027 0.00016 2.09373 A62 2.09943 0.00000 0.00000 -0.00003 -0.00002 2.09940 A63 2.10891 0.00000 -0.00004 0.00003 -0.00001 2.10890 A64 2.08328 -0.00001 -0.00001 -0.00001 -0.00002 2.08326 A65 2.09096 0.00001 0.00005 -0.00002 0.00003 2.09100 A66 2.09984 0.00005 -0.00006 0.00028 0.00022 2.10006 A67 2.14159 -0.00005 0.00008 -0.00022 -0.00014 2.14145 A68 2.04168 -0.00000 -0.00002 -0.00005 -0.00007 2.04161 A69 2.09502 0.00000 0.00003 0.00002 0.00005 2.09508 A70 2.08673 0.00002 -0.00014 0.00012 -0.00002 2.08671 A71 2.10143 -0.00002 0.00011 -0.00014 -0.00003 2.10140 A72 2.06965 -0.00001 0.00008 -0.00005 0.00003 2.06968 A73 2.07629 0.00002 -0.00003 0.00012 0.00009 2.07637 A74 2.13725 -0.00001 -0.00005 -0.00007 -0.00012 2.13713 A75 2.06190 -0.00000 0.00003 0.00004 0.00007 2.06197 A76 2.10166 -0.00000 -0.00008 -0.00002 -0.00010 2.10156 A77 2.11963 0.00000 0.00005 -0.00002 0.00003 2.11965 A78 2.08279 -0.00001 0.00000 -0.00007 -0.00007 2.08272 A79 2.11902 0.00001 0.00004 0.00004 0.00007 2.11910 A80 2.08137 -0.00000 -0.00004 0.00004 -0.00001 2.08136 A81 2.08315 -0.00003 0.00007 -0.00018 -0.00011 2.08304 A82 2.05231 0.00001 -0.00007 0.00005 -0.00002 2.05229 A83 2.14772 0.00002 0.00001 0.00013 0.00013 2.14785 A84 3.14140 -0.00000 0.00073 -0.00052 0.00021 3.14161 A85 3.14270 -0.00005 0.00014 -0.00153 -0.00139 3.14131 D1 -0.00004 0.00006 -0.00067 0.00272 0.00205 0.00201 D2 3.11479 0.00005 -0.00021 0.00240 0.00218 3.11698 D3 0.00777 -0.00005 0.00044 -0.00246 -0.00202 0.00575 D4 -3.11133 -0.00003 0.00049 -0.00147 -0.00098 -3.11231 D5 1.27918 0.00001 0.00041 0.00037 0.00079 1.27997 D6 -0.82372 0.00001 0.00046 0.00027 0.00073 -0.82299 D7 -2.92309 0.00000 0.00054 0.00035 0.00089 -2.92220 D8 0.00163 -0.00000 -0.00020 0.00003 -0.00017 0.00146 D9 3.11621 -0.00000 0.00128 -0.00047 0.00082 3.11703 D10 -0.00241 0.00000 0.00043 0.00010 0.00053 -0.00188 D11 -3.13289 0.00001 -0.00038 0.00053 0.00015 -3.13274 D12 -3.11408 0.00001 -0.00124 0.00068 -0.00056 -3.11464 D13 0.03863 0.00001 -0.00204 0.00110 -0.00094 0.03769 D14 -1.55978 0.00001 0.00201 0.00092 0.00293 -1.55685 D15 2.57678 0.00002 0.00238 0.00062 0.00300 2.57978 D16 0.53822 0.00001 0.00233 0.00068 0.00301 0.54123 D17 1.54892 0.00001 0.00382 0.00031 0.00413 1.55305 D18 -0.59771 0.00002 0.00420 0.00000 0.00420 -0.59350 D19 -2.63626 0.00001 0.00415 0.00007 0.00421 -2.63205 D20 -0.00037 0.00000 -0.00008 -0.00017 -0.00024 -0.00061 D21 3.13361 0.00000 0.00016 0.00010 0.00026 3.13387 D22 -0.00101 -0.00000 0.00032 0.00023 0.00055 -0.00046 D23 -3.13484 -0.00000 0.00008 -0.00004 0.00004 -3.13480 D24 0.00201 0.00000 -0.00044 -0.00019 -0.00063 0.00138 D25 3.13199 -0.00001 0.00040 -0.00063 -0.00023 3.13177 D26 -0.00776 -0.00005 0.00071 -0.00219 -0.00148 -0.00924 D27 -3.12237 -0.00003 0.00023 -0.00185 -0.00162 -3.12399 D28 0.01410 0.00000 -0.00037 0.00024 -0.00013 0.01397 D29 -3.14156 0.00001 -0.00063 0.00094 0.00030 -3.14125 D30 0.92640 0.00001 0.00123 -0.00042 0.00081 0.92721 D31 3.04122 -0.00000 0.00132 -0.00056 0.00075 3.04197 D32 -1.12792 0.00001 0.00104 -0.00044 0.00060 -1.12732 D33 3.05530 0.00001 0.00085 -0.00002 0.00083 3.05613 D34 -1.11306 -0.00001 0.00094 -0.00017 0.00077 -1.11229 D35 1.00099 0.00000 0.00066 -0.00005 0.00061 1.00160 D36 -1.14080 0.00000 0.00070 -0.00029 0.00042 -1.14038 D37 0.97402 -0.00001 0.00080 -0.00043 0.00036 0.97438 D38 3.08807 0.00000 0.00052 -0.00031 0.00021 3.08827 D39 -1.05912 -0.00001 0.00038 0.00039 0.00078 -1.05834 D40 1.07073 0.00001 0.00024 0.00025 0.00049 1.07122 D41 3.13467 0.00001 0.00031 0.00043 0.00074 3.13541 D42 3.11477 -0.00002 0.00031 0.00026 0.00057 3.11534 D43 -1.03856 -0.00000 0.00017 0.00012 0.00028 -1.03828 D44 1.02537 -0.00000 0.00024 0.00030 0.00054 1.02591 D45 1.00743 -0.00001 0.00048 0.00024 0.00072 1.00816 D46 3.13729 0.00001 0.00033 0.00010 0.00043 3.13772 D47 -1.08196 0.00001 0.00041 0.00028 0.00069 -1.08127 D48 -0.01108 -0.00001 -0.00069 0.00050 -0.00019 -0.01127 D49 -3.13918 -0.00001 -0.00093 0.00000 -0.00093 -3.14011 D50 2.07094 0.00001 -0.00053 0.00065 0.00012 2.07106 D51 -1.05716 0.00001 -0.00077 0.00015 -0.00062 -1.05778 D52 -2.11029 0.00001 -0.00079 0.00080 0.00001 -2.11027 D53 1.04480 0.00001 -0.00103 0.00031 -0.00072 1.04407 D54 1.00736 -0.00002 -0.00043 0.00080 0.00037 1.00774 D55 3.10224 -0.00002 -0.00051 0.00081 0.00030 3.10255 D56 -1.09079 -0.00003 -0.00029 0.00057 0.00028 -1.09051 D57 -1.13319 0.00003 -0.00051 0.00160 0.00109 -1.13210 D58 0.96169 0.00002 -0.00058 0.00161 0.00102 0.96271 D59 3.05184 0.00002 -0.00037 0.00137 0.00100 3.05283 D60 3.08584 0.00001 -0.00057 0.00139 0.00082 3.08666 D61 -1.10247 0.00001 -0.00064 0.00139 0.00075 -1.10171 D62 0.98768 -0.00000 -0.00043 0.00116 0.00073 0.98841 D63 2.37079 0.00001 -0.00298 -0.00025 -0.00323 2.36756 D64 -0.80024 -0.00000 -0.00246 -0.00062 -0.00308 -0.80332 D65 -1.76055 -0.00002 -0.00291 -0.00099 -0.00389 -1.76445 D66 1.35159 -0.00003 -0.00239 -0.00135 -0.00374 1.34786 D67 0.31093 -0.00002 -0.00284 -0.00093 -0.00378 0.30716 D68 -2.86011 -0.00003 -0.00233 -0.00130 -0.00362 -2.86373 D69 -0.01385 0.00004 -0.00014 0.00180 0.00166 -0.01219 D70 -3.14028 0.00003 0.00014 0.00105 0.00119 -3.13908 D71 3.10288 0.00001 -0.00021 0.00072 0.00051 3.10339 D72 -0.02355 0.00000 0.00008 -0.00003 0.00004 -0.02350 D73 2.86271 0.00001 0.00084 0.00047 0.00131 2.86401 D74 -0.27994 0.00001 0.00066 0.00071 0.00137 -0.27857 D75 -0.29484 0.00002 0.00054 0.00126 0.00180 -0.29304 D76 2.84570 0.00002 0.00036 0.00151 0.00187 2.84757 D77 3.13049 -0.00000 -0.00019 0.00007 -0.00012 3.13037 D78 -0.03002 0.00000 -0.00017 0.00021 0.00005 -0.02998 D79 -0.01005 -0.00000 -0.00001 -0.00018 -0.00019 -0.01024 D80 3.11262 -0.00000 0.00001 -0.00003 -0.00002 3.11260 D81 -3.13369 0.00000 0.00018 -0.00010 0.00008 -3.13361 D82 -0.00102 0.00000 0.00018 -0.00000 0.00018 -0.00083 D83 0.00687 0.00000 0.00000 0.00014 0.00015 0.00701 D84 3.13954 0.00000 0.00001 0.00024 0.00025 3.13979 D85 0.00641 0.00000 -0.00001 0.00007 0.00006 0.00648 D86 3.13842 0.00000 0.00004 0.00010 0.00014 3.13856 D87 -3.11651 -0.00000 -0.00003 -0.00007 -0.00010 -3.11661 D88 0.01550 -0.00000 0.00003 -0.00005 -0.00002 0.01547 D89 3.13853 0.00000 0.00010 0.00008 0.00018 3.13871 D90 0.00053 0.00000 0.00003 0.00007 0.00010 0.00063 D91 0.00649 0.00000 0.00005 0.00006 0.00010 0.00660 D92 -3.13151 0.00000 -0.00002 0.00005 0.00002 -3.13148 D93 3.14152 -0.00000 -0.00011 -0.00011 -0.00022 3.14130 D94 0.00374 -0.00000 -0.00011 -0.00005 -0.00016 0.00358 D95 -0.00366 -0.00000 -0.00004 -0.00010 -0.00014 -0.00380 D96 -3.14145 -0.00000 -0.00004 -0.00004 -0.00008 -3.14153 D97 -0.00010 0.00000 0.00002 -0.00000 0.00002 -0.00008 D98 -3.13273 -0.00000 0.00002 -0.00010 -0.00009 -3.13282 D99 3.13767 -0.00000 0.00002 -0.00006 -0.00005 3.13763 D100 0.00504 -0.00000 0.00001 -0.00016 -0.00015 0.00489 D101 -3.12852 -0.00000 -0.00020 -0.00027 -0.00047 -3.12899 D102 0.01352 -0.00000 -0.00036 -0.00003 -0.00040 0.01312 D103 0.00034 -0.00000 0.00003 0.00020 0.00022 0.00056 D104 -3.14081 0.00000 -0.00013 0.00043 0.00030 -3.14051 D105 -0.01047 0.00001 0.00015 0.00055 0.00070 -0.00977 D106 3.12892 0.00000 0.00019 0.00023 0.00042 3.12934 D107 -3.13900 0.00000 -0.00009 0.00007 -0.00001 -3.13901 D108 0.00040 0.00000 -0.00005 -0.00025 -0.00030 0.00010 D109 3.14076 0.00000 0.00002 -0.00003 -0.00001 3.14075 D110 -0.00078 -0.00000 0.00004 -0.00010 -0.00007 -0.00085 D111 -0.00128 -0.00000 0.00017 -0.00026 -0.00009 -0.00137 D112 3.14036 -0.00000 0.00020 -0.00034 -0.00014 3.14022 D113 -3.14107 0.00000 -0.00006 -0.00004 -0.00009 -3.14116 D114 0.00061 -0.00000 0.00001 -0.00006 -0.00006 0.00055 D115 0.00047 0.00000 -0.00008 0.00004 -0.00004 0.00043 D116 -3.14103 0.00000 -0.00001 0.00001 -0.00000 -3.14103 D117 0.00026 -0.00000 0.00005 -0.00008 -0.00003 0.00023 D118 -3.14065 -0.00000 0.00010 -0.00010 -0.00000 -3.14065 D119 -3.14142 -0.00000 -0.00001 -0.00006 -0.00007 -3.14149 D120 0.00085 -0.00000 0.00003 -0.00007 -0.00004 0.00081 D121 3.13872 -0.00000 0.00004 -0.00012 -0.00008 3.13865 D122 -0.00071 0.00000 0.00001 0.00020 0.00020 -0.00050 D123 -0.00354 -0.00000 0.00000 -0.00011 -0.00010 -0.00364 D124 3.14022 0.00000 -0.00003 0.00021 0.00018 3.14040 Item Value Threshold Converged? Maximum Force 0.000223 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.018345 0.000006 NO RMS Displacement 0.002991 0.000004 NO Predicted change in Energy=-1.027315D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.968277 7.971248 6.695970 2 9 0 -1.994473 10.817283 2.790577 3 9 0 2.389983 9.347414 -0.042337 4 8 0 1.082492 8.426690 4.479207 5 7 0 1.112570 11.210769 5.093243 6 7 0 2.124247 10.936256 5.944588 7 7 0 2.686981 12.643980 4.570971 8 7 0 -0.489847 7.380756 6.491197 9 7 0 3.769703 4.209789 11.973410 10 6 0 3.040920 11.820725 5.591552 11 6 0 1.465424 12.226725 4.284274 12 6 0 -0.109635 10.437828 5.114471 13 6 0 -0.054066 9.195553 4.182016 14 6 0 -1.353900 8.344569 4.378621 15 6 0 -1.372240 7.120371 3.453583 16 6 0 -1.476864 7.893998 5.808694 17 6 0 -2.185380 7.271580 8.051553 18 6 0 -0.864760 7.028744 7.770305 19 6 0 2.983615 4.689527 11.262806 20 6 0 0.123909 6.434524 8.680624 21 6 0 -0.109094 6.367602 10.062803 22 6 0 0.822229 5.793930 10.912627 23 6 0 2.018066 5.279163 10.389851 24 6 0 2.266505 5.347558 9.011796 25 6 0 1.325330 5.920556 8.170793 26 6 0 0.070830 9.646308 2.730358 27 6 0 1.187238 9.285581 1.973900 28 6 0 1.301879 9.711186 0.659123 29 6 0 0.338049 10.495518 0.044455 30 6 0 -0.780498 10.862349 0.786285 31 6 0 -0.893028 10.436820 2.100164 32 1 0 3.997202 11.876243 6.094551 33 1 0 0.810441 12.627557 3.523372 34 1 0 0.897706 7.980094 5.329458 35 1 0 -2.211823 8.980434 4.143820 36 1 0 -2.735867 7.060987 8.957280 37 1 0 -1.018700 6.782489 10.484422 38 1 0 0.634088 5.749523 11.979920 39 1 0 3.191125 4.949475 8.607560 40 1 0 1.512945 5.966555 7.103940 41 1 0 1.959795 8.672499 2.420701 42 1 0 0.461167 10.809306 -0.985985 43 1 0 -1.567031 11.473925 0.358117 44 1 0 -0.940244 11.088269 4.836136 45 1 0 -0.253480 10.113276 6.146369 46 1 0 -0.492486 6.497719 3.632136 47 1 0 -2.267587 6.520472 3.635235 48 1 0 -1.374514 7.429292 2.405443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929534 0.000000 3 F 8.718347 5.423041 0.000000 4 O 4.640064 4.246660 4.796002 0.000000 5 N 5.451288 3.887264 5.610532 2.851147 0.000000 6 N 5.940509 5.189007 6.199863 3.087153 1.350420 7 N 7.637538 5.331289 5.677866 4.513130 2.192176 8 N 2.556018 5.269554 7.405960 2.759408 4.380755 9 N 9.348814 12.696816 13.140662 9.009242 10.169109 10 C 7.221403 5.848721 6.187219 4.073355 2.083000 11 C 6.601747 4.023499 5.278712 3.824252 1.345773 12 C 4.093530 3.016137 5.833504 2.422685 1.446262 13 C 4.038752 2.886398 4.882786 1.404007 2.500494 14 C 2.848806 3.007745 5.879390 2.439850 3.848280 15 C 3.712735 3.807086 5.597813 2.963796 5.059063 16 C 1.737107 4.233503 7.162366 2.932848 4.268256 17 C 1.714663 6.347151 9.526495 4.977441 5.928345 18 C 2.543087 6.358220 8.775361 4.071531 5.344701 19 C 8.188449 11.580562 12.241510 7.974827 9.170109 20 C 3.982711 7.641255 9.471541 4.747580 6.054690 21 C 4.699167 8.731528 10.827674 6.069288 7.045938 22 C 6.073618 9.956685 11.623095 6.956152 7.955606 23 C 6.764295 10.223512 11.203550 6.761503 8.003619 24 C 6.296804 9.315438 9.899062 5.606006 7.145898 25 C 4.981516 7.996609 8.962832 4.468499 6.123964 26 C 5.269542 2.374928 3.627072 2.359958 3.019269 27 C 6.426019 3.624411 2.348538 2.650515 3.666365 28 C 7.596390 4.078295 1.344748 4.036224 4.684657 29 C 7.845151 3.617372 2.352894 4.949877 5.157687 30 C 6.933197 2.343704 3.610207 4.800087 4.717520 31 C 5.613122 1.354475 4.068818 3.688245 3.685097 32 H 8.008033 6.923714 6.829313 4.796278 3.125153 33 H 6.784195 3.417839 5.095936 4.316818 2.136134 34 H 4.100398 4.781240 5.740439 0.978018 3.246417 35 H 2.846779 2.291838 6.231790 3.357325 4.114290 36 H 2.448695 7.258625 10.606375 6.041369 6.852877 37 H 4.423389 8.742251 11.358285 6.571226 7.294984 38 H 6.770024 10.818297 12.671332 7.976778 8.802299 39 H 7.122045 9.754942 9.736756 5.794882 7.474933 40 H 4.926113 7.378119 7.954162 3.623089 5.630718 41 H 6.561674 4.513661 2.589813 2.251118 3.781942 42 H 8.878519 4.504737 2.597678 5.994267 6.127195 43 H 7.375678 2.555533 4.510030 5.769662 5.447104 44 H 4.157850 2.317141 6.157961 3.361973 2.072476 45 H 3.501495 3.845520 6.773074 2.721915 2.044421 46 H 4.205699 4.650034 5.470937 2.630402 5.188822 47 H 3.458875 4.387553 6.573363 3.945755 5.962393 48 H 4.608950 3.465712 4.882854 3.366331 5.263975 6 7 8 9 10 6 N 0.000000 7 N 2.262700 0.000000 8 N 4.446780 6.440577 0.000000 9 N 9.181481 11.274040 7.632395 0.000000 10 C 1.321820 1.358163 5.743605 9.959196 0.000000 11 C 2.203633 1.322308 5.672478 11.344769 2.087103 12 C 2.434698 3.603271 3.374259 10.044042 3.473615 13 C 3.298750 4.422248 2.969126 10.009239 4.296190 14 C 4.611573 5.903444 2.477600 10.051295 5.733175 15 C 5.743823 6.945221 3.173881 10.368150 6.792659 16 C 4.716121 6.436761 1.305155 8.894020 5.989716 17 C 6.036724 8.044690 2.306829 7.760061 7.352586 18 C 5.247481 7.374380 1.378618 6.862278 6.554722 19 C 8.248853 10.399133 6.486594 1.163203 9.111552 20 C 5.634966 7.875020 2.462853 5.392931 6.860210 21 C 6.543707 8.796088 3.731999 4.832354 7.723420 22 C 7.267750 9.519301 4.877356 3.510323 8.340185 23 C 7.195439 9.409959 5.089776 2.592191 8.176914 24 C 6.376641 8.551930 4.252621 3.510738 7.362043 25 C 5.545404 7.747080 2.871950 4.833382 6.663912 26 C 4.026383 4.383850 4.426172 11.343342 4.662183 27 C 4.401032 4.502539 5.181404 11.507519 4.790668 28 C 5.487552 5.081569 6.531024 12.820632 5.639438 29 C 6.180317 5.533780 7.207472 13.913541 6.311257 30 C 5.920396 5.433366 6.689692 13.788134 6.213880 31 C 4.912533 4.877798 5.365002 12.569724 5.438835 32 H 2.100958 2.151138 6.363988 9.663708 1.081928 33 H 3.232471 2.149218 6.166657 12.288987 3.146964 34 H 3.259093 5.052588 1.906344 8.161230 4.405962 35 H 5.086207 6.132072 3.321799 10.947155 6.144467 36 H 6.907585 8.934025 3.350884 7.716788 8.206978 37 H 6.909558 9.113619 4.072279 5.636016 8.111998 38 H 8.096173 10.326686 5.835258 3.493266 9.135840 39 H 6.638615 8.703655 4.892819 3.494401 7.505527 40 H 5.139622 7.237561 2.527171 5.647205 6.236451 41 H 4.191589 4.574398 4.923239 10.697935 4.597222 42 H 7.128449 6.260993 8.280558 14.914623 7.137372 43 H 6.717387 6.100311 7.451781 14.702498 6.981570 44 H 3.262343 3.955669 4.085062 10.974414 4.117865 45 H 2.524202 4.187201 2.764315 9.219087 3.751836 46 H 5.647596 6.983333 2.992322 9.642496 6.682713 47 H 6.642324 7.932257 3.472315 10.550512 7.752425 48 H 6.088159 6.955446 4.180715 11.330233 6.995143 11 12 13 14 15 11 C 0.000000 12 C 2.523924 0.000000 13 C 3.392243 1.554287 0.000000 14 C 4.798815 2.543896 1.566013 0.000000 15 C 5.900613 3.918959 2.564094 1.534500 0.000000 16 C 5.454671 2.970241 2.522792 1.504408 2.481127 17 C 7.216247 4.791690 4.818453 3.915750 4.671765 18 C 6.678411 4.386971 4.269438 3.670718 4.347415 19 C 10.383360 8.967339 8.925769 8.919942 9.266414 20 C 7.394400 5.366417 5.281329 4.933500 5.480037 21 C 8.378533 6.407240 6.525640 6.145556 6.770819 22 C 9.259029 7.486839 7.592104 7.344013 7.887489 23 C 9.265640 7.679099 7.626863 7.543325 7.937004 24 C 8.385352 6.837107 6.596884 6.599676 6.875832 25 C 7.408942 5.639678 5.342160 5.237813 5.564936 26 C 3.319352 2.518544 1.525152 2.537942 2.997643 27 C 3.750406 3.587860 2.534703 3.622922 3.664495 28 C 4.415473 4.729747 3.809887 4.770269 4.655345 29 C 4.716367 5.090070 4.354662 5.125843 5.093021 30 C 4.375113 4.400394 3.851870 4.424124 4.633253 31 C 3.679184 3.114442 2.564899 3.127504 3.613892 32 H 3.132067 4.460460 5.220791 6.637125 7.643556 33 H 1.081037 2.858855 3.599977 4.874404 5.924362 34 H 4.410056 2.664847 1.923495 2.471166 3.067684 35 H 4.907166 2.735937 2.168790 1.093384 2.154336 36 H 8.134659 5.750419 5.878058 4.951922 5.670422 37 H 8.616985 6.559289 6.817164 6.311360 7.047827 38 H 10.092980 8.346719 8.553127 8.274425 8.865834 39 H 8.638705 7.295115 6.938723 7.075863 7.218073 40 H 6.866040 5.155874 4.628130 4.615313 4.793818 41 H 4.043492 3.828227 2.726069 3.862843 3.818167 42 H 5.549165 6.138353 5.438557 6.176439 6.056351 43 H 5.017689 5.081379 4.701303 5.099289 5.345399 44 H 2.718064 1.091080 2.189876 2.812174 4.224013 45 H 3.299803 1.091256 2.177307 2.732066 4.178541 46 H 6.089352 4.227097 2.787990 2.170282 1.092494 47 H 6.849668 4.710687 3.514926 2.171353 1.092942 48 H 5.883079 4.241467 2.831868 2.175221 1.092719 16 17 18 19 20 16 C 0.000000 17 C 2.433067 0.000000 18 C 2.229630 1.371899 0.000000 19 C 7.740274 6.610420 5.699078 0.000000 20 C 3.597294 2.535588 1.469437 4.229727 0.000000 21 C 4.722088 3.028739 2.502736 3.717633 1.403277 22 C 5.978816 4.406234 3.774240 2.452330 2.424840 23 C 6.327629 5.206373 4.270098 1.428988 2.800740 24 C 5.545902 4.944007 3.764639 2.452406 2.425260 25 C 4.162484 3.763585 2.486960 3.718317 1.402677 26 C 3.865501 6.248594 5.755695 10.288666 6.761956 27 C 4.872329 7.236617 6.549986 10.518291 7.364737 28 C 6.127125 8.529987 7.903083 11.852568 8.744633 29 C 6.579382 8.993058 8.553013 12.905811 9.545730 30 C 5.875425 8.225049 7.967443 12.729091 9.096382 31 C 4.534314 6.863523 6.615608 11.489723 7.768847 32 H 6.775352 7.953433 7.067183 8.909944 7.162575 33 H 5.732455 7.626654 7.224226 11.297515 8.088402 34 H 2.423976 4.173394 3.157386 7.098131 3.770659 35 H 2.119508 4.265121 4.333020 9.802266 5.702622 36 H 3.491789 1.080614 2.216075 6.606947 2.940632 37 H 4.827816 2.742117 2.729611 4.583110 2.163405 38 H 6.865779 5.069332 4.647991 2.675467 3.408058 39 H 6.188213 5.882867 4.634066 2.675998 3.408596 40 H 3.785717 4.034683 2.688079 4.592367 2.152754 41 H 4.888270 7.131027 6.268836 9.751671 6.896786 42 H 7.643471 10.059663 9.629296 13.922906 10.615828 43 H 6.521718 8.788118 8.671410 13.625296 9.875170 44 H 3.381892 5.143577 5.009470 9.881429 6.129425 45 H 2.556538 3.929020 3.539091 8.128576 4.483089 46 H 2.766947 4.795414 4.188677 8.577876 5.086371 47 H 2.689933 4.480490 4.396028 9.439667 5.584138 48 H 3.436356 5.706219 5.403890 10.244632 6.527843 21 22 23 24 25 21 C 0.000000 22 C 1.385158 0.000000 23 C 2.411736 1.402964 0.000000 24 C 2.790802 2.428650 1.401940 0.000000 25 C 2.416014 2.790484 2.411531 1.386154 0.000000 26 C 8.034116 9.074962 9.029480 7.921913 6.712178 27 C 8.696288 9.603421 9.357878 8.136635 7.052939 28 C 10.079662 10.986778 10.716473 9.473061 8.413953 29 C 10.844673 11.851436 11.707264 10.518253 9.377760 30 C 10.329923 11.436800 11.455670 10.361282 9.131636 31 C 8.976452 10.107325 10.187973 9.146250 7.884814 32 H 7.934344 8.383844 8.117145 7.357266 6.849809 33 H 9.099271 10.064775 10.129451 9.232622 8.176032 34 H 5.100817 5.996398 5.844468 4.729003 3.535215 35 H 6.803140 8.073167 8.402634 7.546549 6.171776 36 H 2.933070 4.253100 5.275134 5.287962 4.290975 37 H 1.085024 2.132985 3.389820 3.875594 3.404451 38 H 2.147017 1.084658 2.159850 3.411176 3.875115 39 H 3.875599 3.411468 2.159010 1.084804 2.148245 40 H 3.398046 3.874659 3.394829 2.142644 1.084200 41 H 8.245882 9.038419 8.661724 7.388629 6.406192 42 H 11.921814 12.917482 12.744256 11.534538 10.416009 43 H 11.062597 12.221645 12.323298 11.274508 10.012171 44 H 7.091794 8.249853 8.563939 7.789425 6.554237 45 H 5.421196 6.521588 6.821708 6.105167 4.916282 46 H 6.443399 7.431645 7.311255 6.154319 4.923107 47 H 6.782042 7.939475 8.095215 7.130296 5.817237 48 H 7.833494 8.937129 8.937752 7.825250 6.542531 26 27 28 29 30 26 C 0.000000 27 C 1.395966 0.000000 28 C 2.410334 1.386694 0.000000 29 C 2.829601 2.430603 1.386349 0.000000 30 C 2.446004 2.787223 2.382781 1.391411 0.000000 31 C 1.396809 2.380925 2.724108 2.396860 1.385646 32 H 5.630879 5.620249 6.441748 7.204129 7.213327 33 H 3.172339 3.702924 4.117117 4.107506 3.624733 34 H 3.196140 3.612187 4.997205 5.879782 5.635972 35 H 2.766182 4.044166 5.002321 5.059854 4.106499 36 H 7.303149 8.313072 9.601372 10.034113 9.221657 37 H 8.337508 9.141150 10.511844 11.163346 10.524061 38 H 10.052691 10.626859 12.012542 12.847858 12.387070 39 H 8.144813 8.174523 9.456256 10.593650 10.578667 40 H 5.894786 6.118769 7.456707 8.469252 8.315133 41 H 2.147645 1.082749 2.148227 3.405878 3.869879 42 H 3.913584 3.407321 2.149197 1.084171 2.164599 43 H 3.413254 3.871124 3.380607 2.164484 1.084430 44 H 2.745144 3.996030 4.936690 4.994556 4.059291 45 H 3.463000 4.491130 5.717577 6.142424 5.437771 46 H 3.323273 3.652861 4.731271 5.435407 5.218411 47 H 4.007224 4.726698 5.637285 5.956848 5.401837 48 H 2.666412 3.192900 3.926800 4.231889 3.841927 31 32 33 34 35 31 C 0.000000 32 H 6.476220 0.000000 33 H 3.118759 4.163038 0.000000 34 H 4.435151 5.037085 4.986830 0.000000 35 H 2.834926 7.123416 4.777085 3.474995 0.000000 36 H 7.862082 8.758774 8.549290 5.216196 5.208483 37 H 9.146896 8.389075 9.271829 5.628546 6.815992 38 H 11.041395 9.137002 10.901911 7.019515 8.941055 39 H 9.441264 7.412495 9.511549 5.019001 8.084891 40 H 7.128096 6.489592 7.594928 2.753479 5.632022 41 H 3.369595 5.283198 4.263728 3.173062 4.523976 42 H 3.390710 7.985981 4.874661 6.933962 6.066676 43 H 2.136492 8.001827 4.123358 6.557135 4.578734 44 H 2.812855 5.155860 2.675380 3.644472 2.557182 45 H 4.109194 4.602069 3.785981 2.557936 3.021364 46 H 4.245455 7.426258 6.267724 2.647823 3.062975 47 H 4.425340 8.601169 6.839829 3.875560 2.512605 48 H 3.061086 7.889248 5.748544 3.743826 2.475699 36 37 38 39 40 36 H 0.000000 37 H 2.314820 0.000000 38 H 4.713056 2.456673 0.000000 39 H 6.301589 4.960361 4.307126 0.000000 40 H 4.762883 4.301469 4.959302 2.472168 0.000000 41 H 8.208110 8.801544 10.083648 7.324910 5.427203 42 H 11.096821 12.246449 13.919268 11.568336 9.487116 43 H 9.735800 11.173733 13.140777 11.543908 9.237073 44 H 6.035485 7.102749 9.056179 8.305218 6.114983 45 H 4.835280 5.522536 7.338967 6.677395 4.607873 46 H 5.805789 6.878359 8.456623 6.381292 4.044417 47 H 5.369879 6.967047 8.868363 7.549145 5.160539 48 H 6.701902 8.112636 9.926063 8.090786 5.705515 41 42 43 44 45 41 H 0.000000 42 H 4.291543 0.000000 43 H 4.953861 2.522284 0.000000 44 H 4.481126 5.994903 4.538089 0.000000 45 H 4.566730 7.201782 6.089389 1.771713 0.000000 46 H 3.494413 6.389545 6.052807 4.766891 4.410299 47 H 4.896639 6.869926 5.980550 4.905993 4.823968 48 H 3.558569 5.127964 4.537363 4.414178 4.738673 46 47 48 46 H 0.000000 47 H 1.775249 0.000000 48 H 1.774987 1.770853 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2292644 0.0722679 0.0655606 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2753234896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.001683 0.000930 -0.001070 Rot= 1.000000 -0.000032 -0.000007 0.000046 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 404. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2609 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 404. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3299 3016. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979234 A.U. after 8 cycles NFock= 8 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 -0.000031460 0.000100971 0.000031327 2 9 0.000017531 0.000004957 -0.000011742 3 9 0.000036787 -0.000012049 -0.000019615 4 8 0.000007768 0.000007523 -0.000002096 5 7 -0.000120579 0.000087619 -0.000052730 6 7 0.000032917 0.000081302 -0.000023338 7 7 0.000006273 0.000039829 0.000084870 8 7 -0.000094435 0.000037053 -0.000000303 9 7 -0.000009048 -0.000027800 0.000008651 10 6 0.000116977 -0.000071442 0.000017734 11 6 -0.000034823 -0.000123625 -0.000026993 12 6 0.000003374 -0.000091102 -0.000015924 13 6 -0.000028759 0.000093213 -0.000047516 14 6 -0.000061850 -0.000042105 0.000006431 15 6 0.000048290 0.000010061 -0.000005330 16 6 0.000137855 -0.000068307 -0.000044875 17 6 -0.000005921 -0.000064165 -0.000058559 18 6 0.000030757 0.000012266 0.000063640 19 6 0.000039338 0.000036085 -0.000003497 20 6 0.000000248 0.000007279 0.000020628 21 6 0.000003496 -0.000004756 -0.000068913 22 6 0.000064600 -0.000033215 -0.000009789 23 6 -0.000050330 -0.000004009 0.000016727 24 6 0.000007071 -0.000017537 0.000035428 25 6 -0.000040281 0.000024994 0.000014845 26 6 -0.000013217 -0.000039632 0.000034778 27 6 0.000005941 0.000014494 -0.000012135 28 6 -0.000046849 0.000012290 0.000071405 29 6 -0.000002009 -0.000008956 -0.000017447 30 6 0.000011723 0.000000050 -0.000025544 31 6 0.000003732 0.000019498 0.000066687 32 1 0.000014424 0.000009955 0.000001490 33 1 -0.000022136 0.000002141 0.000004119 34 1 -0.000000397 -0.000001326 -0.000022322 35 1 0.000000814 -0.000013480 0.000002828 36 1 0.000013447 -0.000003628 -0.000003553 37 1 -0.000001478 -0.000001702 -0.000005007 38 1 0.000010922 -0.000003604 -0.000011264 39 1 -0.000014036 0.000002974 0.000014540 40 1 -0.000016904 0.000010399 -0.000002537 41 1 0.000011397 -0.000005102 -0.000012142 42 1 -0.000002289 0.000002634 0.000002915 43 1 0.000001660 0.000001319 0.000002917 44 1 0.000004890 0.000012473 -0.000023052 45 1 0.000006984 0.000014589 0.000018548 46 1 -0.000017796 -0.000002428 -0.000008900 47 1 -0.000021407 -0.000010631 0.000000854 48 1 -0.000003214 0.000004632 0.000013763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137855 RMS 0.000038550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095468 RMS 0.000022402 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= -7.31D-07 DEPred=-1.03D-06 R= 7.12D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 1.2690D-01 4.4016D-02 Trust test= 7.12D-01 RLast= 1.47D-02 DXMaxT set to 7.55D-02 ITU= 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00202 0.00304 0.00326 0.00613 0.00806 Eigenvalues --- 0.00930 0.01151 0.01270 0.01578 0.01617 Eigenvalues --- 0.01792 0.01868 0.02048 0.02067 0.02074 Eigenvalues --- 0.02130 0.02137 0.02149 0.02173 0.02174 Eigenvalues --- 0.02176 0.02202 0.02205 0.02210 0.02228 Eigenvalues --- 0.02235 0.02244 0.02252 0.02260 0.02265 Eigenvalues --- 0.02382 0.02473 0.02492 0.02748 0.03158 Eigenvalues --- 0.04099 0.04468 0.04622 0.05108 0.05416 Eigenvalues --- 0.05555 0.05614 0.05876 0.05958 0.06288 Eigenvalues --- 0.06868 0.08218 0.08527 0.09627 0.12742 Eigenvalues --- 0.15642 0.15751 0.15829 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16006 0.16026 0.16202 0.16935 0.18069 Eigenvalues --- 0.18908 0.19265 0.21120 0.21980 0.22034 Eigenvalues --- 0.22398 0.22885 0.23021 0.23451 0.23636 Eigenvalues --- 0.23945 0.24597 0.24865 0.24896 0.24984 Eigenvalues --- 0.25014 0.25100 0.25226 0.25820 0.26364 Eigenvalues --- 0.27595 0.27803 0.29150 0.29747 0.30532 Eigenvalues --- 0.31428 0.32753 0.33480 0.34400 0.34463 Eigenvalues --- 0.34533 0.34597 0.34744 0.34789 0.35326 Eigenvalues --- 0.35414 0.35447 0.35484 0.35489 0.35509 Eigenvalues --- 0.35674 0.35793 0.35867 0.35988 0.36165 Eigenvalues --- 0.38681 0.39783 0.40959 0.41619 0.42344 Eigenvalues --- 0.42920 0.43025 0.45358 0.46191 0.46581 Eigenvalues --- 0.46746 0.46798 0.47061 0.47343 0.47562 Eigenvalues --- 0.47726 0.48005 0.50248 0.50473 0.52015 Eigenvalues --- 0.52721 0.53632 0.54198 0.56509 0.59848 Eigenvalues --- 0.63003 0.65424 1.25829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.13619381D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90909 0.54836 -0.14622 -0.68763 0.24750 RFO-DIIS coefs: 0.47629 -0.07593 -0.17513 -0.07859 -0.01773 Iteration 1 RMS(Cart)= 0.00326259 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28266 0.00004 -0.00004 0.00018 0.00014 3.28279 R2 3.24024 0.00001 0.00005 0.00001 0.00006 3.24030 R3 2.55959 -0.00002 0.00012 -0.00011 0.00001 2.55959 R4 2.54120 0.00004 -0.00010 0.00015 0.00005 2.54125 R5 2.65319 -0.00000 -0.00031 0.00029 -0.00002 2.65317 R6 1.84819 -0.00002 -0.00024 0.00002 -0.00022 1.84797 R7 2.55192 0.00008 0.00008 -0.00003 0.00005 2.55198 R8 2.54314 -0.00008 0.00003 -0.00007 -0.00005 2.54310 R9 2.73304 0.00000 -0.00015 0.00014 -0.00000 2.73304 R10 2.49788 -0.00001 0.00005 -0.00006 -0.00001 2.49786 R11 2.56656 0.00000 -0.00010 0.00011 0.00001 2.56657 R12 2.49880 0.00010 0.00003 0.00002 0.00004 2.49884 R13 2.46639 -0.00004 -0.00003 -0.00005 -0.00008 2.46630 R14 2.60521 0.00002 -0.00002 0.00005 0.00002 2.60523 R15 2.19814 0.00001 -0.00007 0.00008 0.00001 2.19814 R16 2.04455 0.00001 0.00004 -0.00002 0.00001 2.04456 R17 2.04286 0.00001 0.00004 -0.00002 0.00002 2.04288 R18 2.93718 -0.00004 -0.00009 -0.00006 -0.00015 2.93703 R19 2.06184 0.00001 0.00008 -0.00007 0.00002 2.06186 R20 2.06217 0.00001 0.00010 -0.00006 0.00003 2.06221 R21 2.95934 0.00003 -0.00020 0.00023 0.00002 2.95936 R22 2.88212 -0.00008 0.00009 -0.00027 -0.00019 2.88193 R23 2.89978 0.00000 -0.00002 0.00001 -0.00001 2.89977 R24 2.84292 -0.00000 0.00004 -0.00012 -0.00008 2.84284 R25 2.06620 -0.00001 0.00007 -0.00008 -0.00000 2.06619 R26 2.06452 -0.00001 0.00001 -0.00003 -0.00003 2.06449 R27 2.06536 0.00002 0.00002 0.00002 0.00004 2.06540 R28 2.06494 -0.00001 0.00001 -0.00003 -0.00002 2.06492 R29 2.59251 -0.00002 0.00001 -0.00002 -0.00001 2.59251 R30 2.04206 -0.00001 0.00001 -0.00003 -0.00002 2.04205 R31 2.77683 0.00001 -0.00005 0.00009 0.00004 2.77687 R32 2.70040 0.00002 0.00011 -0.00009 0.00002 2.70042 R33 2.65181 -0.00005 -0.00007 0.00001 -0.00006 2.65175 R34 2.65068 -0.00005 -0.00010 0.00005 -0.00004 2.65063 R35 2.61757 0.00005 -0.00004 0.00009 0.00005 2.61762 R36 2.05040 -0.00000 0.00003 -0.00004 -0.00001 2.05039 R37 2.65122 -0.00006 -0.00004 -0.00003 -0.00008 2.65114 R38 2.04971 -0.00001 0.00003 -0.00004 -0.00002 2.04969 R39 2.64928 -0.00003 -0.00005 0.00002 -0.00003 2.64925 R40 2.61945 0.00004 -0.00002 0.00006 0.00004 2.61949 R41 2.04998 -0.00002 0.00002 -0.00005 -0.00003 2.04995 R42 2.04884 -0.00000 0.00002 -0.00002 -0.00000 2.04884 R43 2.63799 0.00000 -0.00004 0.00005 0.00001 2.63800 R44 2.63959 -0.00002 0.00004 -0.00012 -0.00008 2.63951 R45 2.62047 -0.00004 0.00003 -0.00009 -0.00006 2.62042 R46 2.04610 0.00001 -0.00003 0.00003 0.00001 2.04611 R47 2.61982 -0.00000 -0.00005 0.00007 0.00001 2.61984 R48 2.62939 -0.00001 0.00004 -0.00005 -0.00002 2.62937 R49 2.04879 -0.00000 -0.00002 0.00002 -0.00000 2.04878 R50 2.61849 0.00003 -0.00005 0.00009 0.00004 2.61853 R51 2.04928 -0.00000 0.00002 -0.00002 -0.00000 2.04927 A1 1.56445 -0.00001 0.00012 -0.00019 -0.00007 1.56439 A2 1.85577 0.00000 -0.00012 0.00034 0.00022 1.85599 A3 1.91346 -0.00004 -0.00026 0.00020 -0.00005 1.91341 A4 2.11204 0.00003 0.00043 -0.00035 0.00008 2.11212 A5 2.25733 0.00001 -0.00015 0.00012 -0.00003 2.25730 A6 1.78763 0.00008 0.00042 -0.00033 0.00009 1.78772 A7 1.78482 0.00004 0.00036 -0.00030 0.00006 1.78488 A8 1.96052 0.00004 0.00003 0.00004 0.00007 1.96059 A9 2.01039 -0.00008 -0.00047 0.00037 -0.00010 2.01029 A10 2.12131 0.00005 0.00025 -0.00017 0.00008 2.12139 A11 2.15147 0.00003 0.00022 -0.00020 0.00001 2.15148 A12 1.92848 0.00000 -0.00006 0.00006 0.00000 1.92848 A13 2.14618 -0.00002 0.00010 -0.00012 -0.00002 2.14616 A14 2.20847 0.00002 -0.00004 0.00006 0.00001 2.20848 A15 1.96941 0.00001 0.00014 -0.00006 0.00008 1.96948 A16 1.89757 -0.00001 -0.00020 -0.00010 -0.00030 1.89727 A17 1.85899 -0.00001 0.00016 -0.00002 0.00014 1.85913 A18 1.92906 -0.00001 -0.00015 0.00003 -0.00012 1.92894 A19 1.91166 0.00002 -0.00004 0.00015 0.00012 1.91177 A20 1.89460 0.00001 0.00011 -0.00002 0.00009 1.89470 A21 1.91733 0.00002 0.00010 -0.00006 0.00004 1.91737 A22 1.92598 -0.00001 -0.00002 0.00004 0.00001 1.92599 A23 1.87238 -0.00002 -0.00028 0.00014 -0.00014 1.87224 A24 1.90639 -0.00001 -0.00004 0.00004 -0.00001 1.90638 A25 1.91529 -0.00002 0.00028 -0.00021 0.00007 1.91537 A26 1.92631 0.00004 -0.00004 0.00006 0.00002 1.92633 A27 1.94740 0.00001 0.00004 -0.00003 0.00001 1.94741 A28 1.92830 -0.00001 0.00048 -0.00060 -0.00012 1.92818 A29 1.88420 -0.00000 -0.00042 0.00044 0.00002 1.88422 A30 1.91041 0.00001 -0.00034 0.00041 0.00007 1.91049 A31 1.90194 -0.00001 0.00003 -0.00009 -0.00006 1.90188 A32 1.89039 -0.00000 0.00021 -0.00014 0.00007 1.89045 A33 1.92467 0.00002 -0.00019 0.00033 0.00014 1.92482 A34 1.92569 -0.00000 0.00004 -0.00011 -0.00007 1.92562 A35 1.93127 -0.00001 0.00017 -0.00020 -0.00003 1.93124 A36 1.89620 -0.00001 -0.00004 -0.00000 -0.00005 1.89615 A37 1.89607 -0.00000 -0.00008 0.00009 0.00001 1.89608 A38 1.88903 0.00000 0.00010 -0.00011 -0.00000 1.88903 A39 1.98195 -0.00002 -0.00009 0.00008 -0.00000 1.98195 A40 2.14408 -0.00007 0.00018 -0.00029 -0.00011 2.14397 A41 2.15682 0.00008 -0.00009 0.00023 0.00013 2.15696 A42 1.92802 0.00002 -0.00017 0.00023 0.00007 1.92809 A43 2.10547 -0.00000 0.00007 -0.00004 0.00004 2.10551 A44 2.24941 -0.00002 0.00010 -0.00018 -0.00008 2.24933 A45 1.98974 -0.00004 0.00010 -0.00017 -0.00008 1.98967 A46 2.08871 0.00002 -0.00011 0.00014 0.00003 2.08874 A47 2.20464 0.00002 0.00001 0.00003 0.00004 2.20469 A48 2.11502 0.00003 0.00008 0.00006 0.00014 2.11517 A49 2.09357 -0.00001 -0.00007 -0.00000 -0.00007 2.09351 A50 2.07459 -0.00003 -0.00002 -0.00006 -0.00008 2.07451 A51 2.10878 0.00001 0.00001 0.00003 0.00004 2.10883 A52 2.09867 -0.00001 -0.00003 0.00001 -0.00003 2.09865 A53 2.07558 -0.00000 0.00002 -0.00004 -0.00001 2.07556 A54 2.09029 0.00001 0.00007 -0.00004 0.00003 2.09033 A55 2.09906 0.00000 0.00005 -0.00004 0.00001 2.09907 A56 2.09380 -0.00002 -0.00013 0.00008 -0.00004 2.09375 A57 2.09405 0.00002 0.00008 -0.00003 0.00005 2.09410 A58 2.09540 0.00001 0.00007 -0.00006 0.00002 2.09542 A59 2.09373 -0.00003 -0.00015 0.00008 -0.00007 2.09366 A60 2.09004 0.00001 0.00012 -0.00009 0.00003 2.09007 A61 2.09373 -0.00002 -0.00014 0.00008 -0.00005 2.09368 A62 2.09940 0.00000 0.00001 0.00001 0.00002 2.09943 A63 2.10890 0.00001 -0.00004 0.00007 0.00003 2.10893 A64 2.08326 -0.00003 -0.00004 -0.00010 -0.00015 2.08311 A65 2.09100 0.00001 0.00008 0.00003 0.00011 2.09111 A66 2.10006 -0.00002 -0.00011 0.00015 0.00004 2.10010 A67 2.14145 0.00001 0.00010 -0.00015 -0.00005 2.14140 A68 2.04161 0.00001 0.00001 -0.00000 0.00001 2.04162 A69 2.09508 -0.00000 0.00001 -0.00002 -0.00001 2.09507 A70 2.08671 0.00002 -0.00009 0.00019 0.00010 2.08681 A71 2.10140 -0.00002 0.00008 -0.00017 -0.00009 2.10131 A72 2.06968 -0.00001 0.00004 -0.00008 -0.00004 2.06964 A73 2.07637 -0.00000 -0.00005 0.00005 0.00001 2.07638 A74 2.13713 0.00001 0.00000 0.00003 0.00003 2.13716 A75 2.06197 -0.00001 -0.00003 -0.00001 -0.00004 2.06193 A76 2.10156 0.00001 -0.00002 0.00005 0.00003 2.10159 A77 2.11965 0.00000 0.00006 -0.00004 0.00001 2.11967 A78 2.08272 0.00000 0.00006 -0.00004 0.00002 2.08274 A79 2.11910 -0.00000 0.00005 -0.00002 0.00003 2.11912 A80 2.08136 -0.00000 -0.00010 0.00006 -0.00004 2.08132 A81 2.08304 0.00001 0.00013 -0.00012 0.00001 2.08305 A82 2.05229 -0.00000 -0.00008 0.00008 0.00000 2.05229 A83 2.14785 -0.00001 -0.00005 0.00004 -0.00001 2.14785 A84 3.14161 -0.00002 -0.00050 0.00038 -0.00012 3.14149 A85 3.14131 0.00005 0.00018 0.00050 0.00067 3.14199 D1 0.00201 -0.00004 -0.00041 -0.00075 -0.00115 0.00085 D2 3.11698 -0.00003 -0.00025 -0.00012 -0.00037 3.11661 D3 0.00575 0.00005 0.00053 0.00067 0.00119 0.00695 D4 -3.11231 0.00001 0.00022 -0.00003 0.00019 -3.11212 D5 1.27997 0.00001 0.00114 0.00011 0.00124 1.28121 D6 -0.82299 0.00002 0.00114 0.00008 0.00122 -0.82177 D7 -2.92220 -0.00001 0.00137 -0.00010 0.00127 -2.92093 D8 0.00146 -0.00000 -0.00012 0.00002 -0.00010 0.00135 D9 3.11703 -0.00001 0.00048 -0.00066 -0.00018 3.11684 D10 -0.00188 -0.00002 -0.00017 -0.00019 -0.00037 -0.00225 D11 -3.13274 0.00001 -0.00025 0.00049 0.00024 -3.13250 D12 -3.11464 -0.00001 -0.00085 0.00057 -0.00028 -3.11492 D13 0.03769 0.00002 -0.00093 0.00125 0.00033 0.03802 D14 -1.55685 -0.00000 0.00126 0.00027 0.00153 -1.55532 D15 2.57978 0.00001 0.00151 0.00034 0.00185 2.58162 D16 0.54123 0.00002 0.00140 0.00041 0.00182 0.54305 D17 1.55305 -0.00002 0.00200 -0.00056 0.00143 1.55449 D18 -0.59350 0.00000 0.00224 -0.00049 0.00175 -0.59176 D19 -2.63205 0.00001 0.00214 -0.00042 0.00172 -2.63033 D20 -0.00061 0.00003 0.00038 0.00017 0.00054 -0.00007 D21 3.13387 -0.00001 -0.00016 0.00004 -0.00012 3.13375 D22 -0.00046 -0.00004 -0.00048 -0.00028 -0.00076 -0.00122 D23 -3.13480 -0.00000 0.00007 -0.00015 -0.00008 -3.13489 D24 0.00138 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-0.00064 0.00111 0.00047 -1.10125 D62 0.98841 -0.00000 -0.00038 0.00078 0.00040 0.98881 D63 2.36756 -0.00002 -0.00322 -0.00013 -0.00335 2.36421 D64 -0.80332 -0.00001 -0.00305 0.00056 -0.00249 -0.80581 D65 -1.76445 -0.00001 -0.00308 -0.00028 -0.00336 -1.76781 D66 1.34786 0.00000 -0.00291 0.00041 -0.00250 1.34536 D67 0.30716 -0.00001 -0.00311 -0.00024 -0.00335 0.30381 D68 -2.86373 -0.00000 -0.00294 0.00045 -0.00249 -2.86622 D69 -0.01219 -0.00004 -0.00056 -0.00048 -0.00104 -0.01323 D70 -3.13908 -0.00003 0.00006 -0.00061 -0.00054 -3.13962 D71 3.10339 -0.00000 -0.00021 0.00029 0.00007 3.10346 D72 -0.02350 0.00001 0.00041 0.00016 0.00057 -0.02293 D73 2.86401 0.00002 0.00100 0.00063 0.00164 2.86565 D74 -0.27857 0.00002 0.00078 0.00078 0.00157 -0.27700 D75 -0.29304 0.00000 0.00035 0.00076 0.00112 -0.29192 D76 2.84757 0.00000 0.00013 0.00091 0.00104 2.84861 D77 3.13037 0.00000 -0.00025 0.00020 -0.00005 3.13032 D78 -0.02998 0.00000 -0.00026 0.00022 -0.00004 -0.03001 D79 -0.01024 0.00000 -0.00003 0.00005 0.00002 -0.01022 D80 3.11260 0.00000 -0.00004 0.00008 0.00004 3.11263 D81 -3.13361 0.00000 0.00024 -0.00014 0.00010 -3.13351 D82 -0.00083 0.00000 0.00030 -0.00011 0.00019 -0.00064 D83 0.00701 -0.00000 0.00003 0.00000 0.00003 0.00705 D84 3.13979 0.00000 0.00009 0.00004 0.00012 3.13992 D85 0.00648 -0.00000 -0.00001 -0.00004 -0.00005 0.00642 D86 3.13856 -0.00000 0.00002 -0.00007 -0.00005 3.13851 D87 -3.11661 -0.00000 -0.00000 -0.00007 -0.00007 -3.11667 D88 0.01547 -0.00000 0.00003 -0.00009 -0.00006 0.01541 D89 3.13871 -0.00000 0.00013 -0.00011 0.00002 3.13873 D90 0.00063 -0.00000 0.00006 -0.00002 0.00004 0.00066 D91 0.00660 -0.00000 0.00009 -0.00008 0.00001 0.00661 D92 -3.13148 -0.00000 0.00002 0.00001 0.00003 -3.13146 D93 3.14130 0.00000 -0.00013 0.00017 0.00004 3.14134 D94 0.00358 0.00000 -0.00013 0.00009 -0.00004 0.00354 D95 -0.00380 0.00000 -0.00006 0.00008 0.00002 -0.00378 D96 -3.14153 -0.00000 -0.00006 0.00000 -0.00006 -3.14158 D97 -0.00008 -0.00000 0.00002 -0.00007 -0.00005 -0.00013 D98 -3.13282 -0.00000 -0.00004 -0.00010 -0.00014 -3.13297 D99 3.13763 0.00000 0.00002 0.00001 0.00002 3.13765 D100 0.00489 0.00000 -0.00004 -0.00003 -0.00007 0.00482 D101 -3.12899 0.00000 -0.00021 0.00012 -0.00009 -3.12908 D102 0.01312 0.00001 -0.00042 0.00036 -0.00006 0.01307 D103 0.00056 -0.00001 -0.00000 -0.00018 -0.00018 0.00038 D104 -3.14051 -0.00001 -0.00021 0.00006 -0.00015 -3.14066 D105 -0.00977 -0.00000 0.00029 -0.00035 -0.00006 -0.00983 D106 3.12934 -0.00000 0.00018 0.00003 0.00020 3.12954 D107 -3.13901 0.00001 0.00007 -0.00004 0.00003 -3.13898 D108 0.00010 0.00001 -0.00004 0.00034 0.00029 0.00039 D109 3.14075 0.00000 -0.00002 0.00005 0.00003 3.14078 D110 -0.00085 -0.00000 0.00009 -0.00016 -0.00007 -0.00092 D111 -0.00137 -0.00000 0.00019 -0.00020 -0.00000 -0.00137 D112 3.14022 -0.00000 0.00030 -0.00040 -0.00010 3.14012 D113 -3.14116 0.00001 -0.00003 0.00015 0.00012 -3.14104 D114 0.00055 -0.00000 0.00004 -0.00008 -0.00004 0.00052 D115 0.00043 0.00001 -0.00013 0.00035 0.00022 0.00065 D116 -3.14103 0.00000 -0.00006 0.00013 0.00006 -3.14097 D117 0.00023 -0.00000 0.00009 -0.00020 -0.00011 0.00012 D118 -3.14065 -0.00001 0.00009 -0.00021 -0.00012 -3.14078 D119 -3.14149 0.00000 0.00002 0.00003 0.00005 -3.14144 D120 0.00081 -0.00000 0.00002 0.00002 0.00003 0.00085 D121 3.13865 -0.00000 -0.00011 0.00022 0.00011 3.13876 D122 -0.00050 -0.00000 -0.00000 -0.00015 -0.00015 -0.00065 D123 -0.00364 -0.00000 -0.00011 0.00023 0.00012 -0.00351 D124 3.14040 -0.00000 -0.00000 -0.00014 -0.00014 3.14026 Item Value Threshold Converged? Maximum Force 0.000095 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.014874 0.000006 NO RMS Displacement 0.003263 0.000004 NO Predicted change in Energy=-5.438855D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.966271 7.976548 6.698054 2 9 0 -1.993776 10.816764 2.790307 3 9 0 2.391214 9.346335 -0.041489 4 8 0 1.083656 8.428019 4.480245 5 7 0 1.111254 11.213740 5.091271 6 7 0 2.125216 10.940298 5.940282 7 7 0 2.682093 12.650159 4.567053 8 7 0 -0.489305 7.380272 6.492008 9 7 0 3.766738 4.201918 11.972824 10 6 0 3.039792 11.826393 5.585917 11 6 0 1.460763 12.230829 4.282313 12 6 0 -0.109628 10.438769 5.114405 13 6 0 -0.053257 9.196155 4.182581 14 6 0 -1.352692 8.344582 4.379370 15 6 0 -1.370144 7.119803 3.455098 16 6 0 -1.475648 7.894949 5.809697 17 6 0 -2.184293 7.274819 8.053140 18 6 0 -0.864201 7.029601 7.771502 19 6 0 2.981542 4.683588 11.262534 20 6 0 0.123752 6.433712 8.681543 21 6 0 -0.109275 6.366048 10.063647 22 6 0 0.821422 5.790729 10.913088 23 6 0 2.016639 5.274943 10.390006 24 6 0 2.265106 5.344034 9.012010 25 6 0 1.324586 5.918739 8.171403 26 6 0 0.071731 9.646168 2.730805 27 6 0 1.188314 9.285343 1.974643 28 6 0 1.302926 9.710236 0.659664 29 6 0 0.338888 10.493872 0.044415 30 6 0 -0.779727 10.860927 0.786018 31 6 0 -0.892180 10.436201 2.100183 32 1 0 3.997027 11.883178 6.086974 33 1 0 0.803435 12.631278 3.523218 34 1 0 0.898756 7.980760 5.329989 35 1 0 -2.210910 8.979802 4.143908 36 1 0 -2.734677 7.065704 8.959261 37 1 0 -1.018419 6.781634 10.485567 38 1 0 0.633257 5.745813 11.980346 39 1 0 3.189278 4.945207 8.607523 40 1 0 1.512199 5.965444 7.104583 41 1 0 1.961058 8.672718 2.421756 42 1 0 0.461969 10.807068 -0.986207 43 1 0 -1.566399 11.472077 0.357500 44 1 0 -0.941423 11.087860 4.836430 45 1 0 -0.251933 10.114663 6.146675 46 1 0 -0.490412 6.497387 3.634493 47 1 0 -2.265494 6.519832 3.636623 48 1 0 -1.371906 7.428091 2.406780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927785 0.000000 3 F 8.717821 5.423040 0.000000 4 O 4.639441 4.246479 4.795737 0.000000 5 N 5.448612 3.885001 5.609878 2.852079 0.000000 6 N 5.939804 5.186877 6.196214 3.086762 1.350447 7 N 7.634646 5.327467 5.677898 4.515417 2.192176 8 N 2.556043 5.270247 7.406037 2.760285 4.383986 9 N 9.349034 12.698753 13.141568 9.010971 10.177083 10 C 7.220176 5.845647 6.183773 4.074055 2.083093 11 C 6.597980 4.019888 5.280276 3.826585 1.345749 12 C 4.090340 3.015680 5.833599 2.422643 1.446260 13 C 4.037412 2.886246 4.882700 1.403997 2.500490 14 C 2.848751 3.007956 5.879145 2.439863 3.848364 15 C 3.714619 3.807675 5.597444 2.963695 5.059122 16 C 1.737179 4.233459 7.162090 2.932856 4.268791 17 C 1.714692 6.346580 9.526251 4.977443 5.928608 18 C 2.543167 6.358526 8.775410 4.072112 5.347250 19 C 8.188683 11.582239 12.242166 7.976351 9.177437 20 C 3.982815 7.642103 9.471856 4.748640 6.059198 21 C 4.699293 8.732795 10.828127 6.070354 7.050839 22 C 6.073791 9.958210 11.623655 6.957409 7.961571 23 C 6.764508 10.225001 11.204135 6.762960 8.010345 24 C 6.296969 9.316568 9.899503 5.607467 7.152414 25 C 4.981645 7.997398 8.963130 4.469808 6.129417 26 C 5.268411 2.374901 3.627053 2.359750 3.018226 27 C 6.425273 3.624397 2.348505 2.650283 3.665791 28 C 7.595648 4.078270 1.344772 4.035963 4.683632 29 C 7.844227 3.617388 2.352927 4.949648 5.156114 30 C 6.932012 2.343724 3.610211 4.799849 4.715452 31 C 5.611788 1.354478 4.068814 3.688011 3.683059 32 H 8.007665 6.920619 6.824388 4.796606 3.125262 33 H 6.779143 3.413797 5.100885 4.319932 2.136108 34 H 4.100006 4.781176 5.739774 0.977903 3.248739 35 H 2.846182 2.292119 6.231488 3.357343 4.113970 36 H 2.448740 7.257781 10.606109 6.041288 6.852644 37 H 4.423483 8.743605 11.358794 6.572153 7.299144 38 H 6.770184 10.820012 12.671965 7.978008 8.808295 39 H 7.122210 9.755984 9.737158 5.796382 7.481759 40 H 4.926103 7.378357 7.954209 3.624235 5.635495 41 H 6.561246 4.513699 2.589666 2.251019 3.782231 42 H 8.877643 4.504757 2.597734 5.994036 6.125577 43 H 7.374346 2.555510 4.510063 5.769411 5.444736 44 H 4.152820 2.316800 6.159016 3.361929 2.072262 45 H 3.499026 3.846059 6.772735 2.721315 2.044536 46 H 4.207517 4.650782 5.471117 2.630652 5.189559 47 H 3.462003 4.387905 6.572865 3.945844 5.962483 48 H 4.610622 3.466543 4.882085 3.365843 5.263432 6 7 8 9 10 6 N 0.000000 7 N 2.262630 0.000000 8 N 4.451281 6.444759 0.000000 9 N 9.191949 11.286925 7.632509 0.000000 10 C 1.321813 1.358169 5.748349 9.972645 0.000000 11 C 2.203595 1.322331 5.675687 11.354511 2.087172 12 C 2.434775 3.603269 3.375847 10.048006 3.473711 13 C 3.298073 4.422680 2.970020 10.011126 4.295865 14 C 4.611944 5.903618 2.477613 10.051406 5.733470 15 C 5.743680 6.945639 3.172781 10.365966 6.792637 16 C 4.717777 6.437623 1.305110 8.894112 5.991288 17 C 6.039186 8.045421 2.306781 7.760246 7.354936 18 C 5.252003 7.378033 1.378631 6.862397 6.559509 19 C 8.258697 10.410830 6.486663 1.163208 9.123981 20 C 5.641781 7.881520 2.462901 5.393031 6.867838 21 C 6.551248 8.803086 3.732249 4.832379 7.731886 22 C 7.276451 9.528171 4.877562 3.510306 8.350399 23 C 7.204727 9.420373 5.089849 2.592208 8.188261 24 C 6.385394 8.562184 4.252465 3.510805 7.372872 25 C 5.552924 7.755396 2.871698 4.833465 6.672859 26 C 4.023967 4.382893 4.426702 11.344948 4.659874 27 C 4.398063 4.502660 5.181726 11.508827 4.788132 28 C 5.483989 5.080643 6.531237 12.821838 5.635849 29 C 6.176690 5.531223 7.207764 13.914948 6.307039 30 C 5.917046 5.429711 6.690114 13.789757 6.209660 31 C 4.909700 4.874677 5.365551 12.571430 5.435383 32 H 2.101005 2.151156 6.369254 9.679774 1.081934 33 H 3.232447 2.149256 6.169113 12.297607 3.147040 34 H 3.261215 5.056248 1.907246 8.162856 4.408903 35 H 5.086501 6.131235 3.322047 10.947712 6.144293 36 H 6.909795 8.934149 3.350819 7.716945 8.209026 37 H 6.916397 9.119330 4.072695 5.636009 8.119436 38 H 8.104998 10.335601 5.835534 3.493189 9.146234 39 H 6.647370 8.714868 4.892537 3.494452 7.516859 40 H 5.145927 7.245214 2.526461 5.647366 6.244247 41 H 4.189140 4.576267 4.923581 10.699133 4.595786 42 H 7.124633 6.258165 8.280794 14.915965 7.132813 43 H 6.714034 6.095727 7.452193 14.704193 6.977025 44 H 3.262596 3.955149 4.085530 10.977755 4.117916 45 H 2.524898 4.187177 2.766314 9.222488 3.752323 46 H 5.647798 6.985059 2.990799 9.639516 6.683465 47 H 6.642717 7.932542 3.471084 10.547644 7.752767 48 H 6.086961 6.954975 4.179756 11.327977 6.993930 11 12 13 14 15 11 C 0.000000 12 C 2.523883 0.000000 13 C 3.392853 1.554208 0.000000 14 C 4.798736 2.543836 1.566025 0.000000 15 C 5.900924 3.918894 2.564110 1.534492 0.000000 16 C 5.454839 2.969926 2.522665 1.504368 2.481153 17 C 7.215789 4.790717 4.818098 3.915678 4.672136 18 C 6.680769 4.387707 4.269888 3.670744 4.346891 19 C 10.392166 8.970892 8.927429 8.920000 9.264359 20 C 7.399149 5.368372 5.282337 4.933559 5.478884 21 C 8.383586 6.409528 6.526835 6.145868 6.769849 22 C 9.265573 7.489716 7.593531 7.344277 7.886128 23 C 9.273472 7.682322 7.628401 7.543396 7.935159 24 C 8.393150 6.840103 6.598259 6.599477 6.873693 25 C 7.415258 5.642062 5.343276 5.237561 5.563061 26 C 3.319195 2.518463 1.525054 2.537888 2.997687 27 C 3.751727 3.587918 2.534649 3.622770 3.664290 28 C 4.416094 4.729777 3.809784 4.770066 4.655115 29 C 4.715442 5.090089 4.354568 5.125693 5.092925 30 C 4.372700 4.400249 3.851736 4.424078 4.633422 31 C 3.676781 3.114150 2.564740 3.127561 3.614242 32 H 3.132140 4.460586 5.220307 6.637550 7.643497 33 H 1.081048 2.858787 3.601215 4.874182 5.924985 34 H 4.413226 2.665543 1.923553 2.470842 3.066654 35 H 4.906069 2.736025 2.168818 1.093383 2.154285 36 H 8.133516 5.749031 5.877542 4.951849 5.671039 37 H 8.620930 6.561243 6.818290 6.311908 7.047379 38 H 10.099501 8.349662 8.554607 8.274807 8.864610 39 H 8.647283 7.298210 6.940079 7.075487 7.215585 40 H 6.871893 5.157690 4.628848 4.614616 4.791574 41 H 4.046248 3.828451 2.726162 3.862754 3.817886 42 H 5.548152 6.138391 5.438462 6.176265 6.056216 43 H 5.014336 5.081147 4.701134 5.099248 5.345645 44 H 2.717337 1.091088 2.189727 2.811338 4.223430 45 H 3.299596 1.091273 2.177336 2.732805 4.179015 46 H 6.090904 4.227247 2.788342 2.170368 1.092479 47 H 6.849627 4.710590 3.514935 2.171311 1.092963 48 H 5.882850 4.241316 2.831670 2.175187 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433058 0.000000 18 C 2.229658 1.371895 0.000000 19 C 7.740336 6.610638 5.699194 0.000000 20 C 3.597332 2.535632 1.469459 4.229823 0.000000 21 C 4.722352 3.028813 2.502827 3.717680 1.403243 22 C 5.979036 4.406376 3.774346 2.452344 2.424864 23 C 6.327696 5.206561 4.270202 1.429000 2.800823 24 C 5.545738 4.944140 3.764645 2.452412 2.425284 25 C 4.162255 3.763665 2.486910 3.718359 1.402655 26 C 3.865324 6.248215 5.755955 10.290024 6.762682 27 C 4.872118 7.236354 6.550173 10.519350 7.365297 28 C 6.126874 8.529680 7.903195 11.853513 8.745090 29 C 6.579165 8.992686 8.553155 12.906944 9.546264 30 C 5.875261 8.224600 7.967634 12.730438 9.097023 31 C 4.534192 6.863060 6.615858 11.491169 7.769578 32 H 6.777391 7.956853 7.072933 8.924782 7.171522 33 H 5.731930 7.624852 7.225491 11.305173 8.091979 34 H 2.423897 4.173619 3.158117 7.099607 3.771857 35 H 2.119522 4.264947 4.333169 9.802747 5.702926 36 H 3.491783 1.080605 2.216023 6.607170 2.940605 37 H 4.828280 2.742115 2.729728 4.583139 2.163355 38 H 6.866089 5.069457 4.648102 2.675447 3.408064 39 H 6.187919 5.883001 4.634039 2.675945 3.408603 40 H 3.785096 4.034635 2.687840 4.592459 2.152641 41 H 4.888151 7.130957 6.269107 9.752635 6.897375 42 H 7.643240 10.059288 9.629406 13.923969 10.616310 43 H 6.521543 8.787584 8.671568 13.626705 9.875800 44 H 3.380433 5.141131 5.009000 9.884288 6.130301 45 H 2.556983 3.928528 3.540133 8.131663 4.485097 46 H 2.766836 4.795630 4.187817 8.575041 5.084679 47 H 2.690177 4.481319 4.395533 9.437038 5.582753 48 H 3.436359 5.706562 5.403407 10.242518 6.526748 21 22 23 24 25 21 C 0.000000 22 C 1.385185 0.000000 23 C 2.411748 1.402924 0.000000 24 C 2.790724 2.428551 1.401922 0.000000 25 C 2.415912 2.790412 2.411558 1.386176 0.000000 26 C 8.035081 9.076134 9.030705 7.922928 6.712933 27 C 8.697012 9.604309 9.358834 8.137440 7.053540 28 C 10.080318 10.987588 10.717312 9.473710 8.414400 29 C 10.845496 11.852445 11.708259 10.518978 9.378239 30 C 10.330918 11.438013 11.456853 10.362146 9.132210 31 C 8.977520 10.108618 10.189259 9.147239 7.885508 32 H 7.944456 8.396058 8.130609 7.369925 6.860125 33 H 9.102932 10.069937 10.136090 9.239440 8.181406 34 H 5.102052 5.997767 5.845929 4.730382 3.536508 35 H 6.803815 8.073849 8.403089 7.546651 6.171755 36 H 2.932904 4.253098 5.275307 5.288172 4.291138 37 H 1.085021 2.132998 3.389812 3.875513 3.404352 38 H 2.147039 1.084648 2.159779 3.411067 3.875034 39 H 3.875505 3.411347 2.158948 1.084789 2.148265 40 H 3.397900 3.874586 3.394887 2.142731 1.084198 41 H 8.246545 9.039212 8.662620 7.389454 6.406866 42 H 11.922595 12.918440 12.745181 11.535180 10.416414 43 H 11.063635 12.222923 12.324520 11.275366 10.012713 44 H 7.093079 8.251848 8.566349 7.791587 6.555658 45 H 5.423572 6.524354 6.824600 6.107743 4.918405 46 H 6.441781 7.429550 7.308668 6.151486 4.920630 47 H 6.780824 7.937732 8.092873 7.127666 5.814999 48 H 7.832611 8.935823 8.935893 7.823056 6.540649 26 27 28 29 30 26 C 0.000000 27 C 1.395971 0.000000 28 C 2.410305 1.386665 0.000000 29 C 2.829605 2.430606 1.386357 0.000000 30 C 2.445980 2.787200 2.382750 1.391403 0.000000 31 C 1.396769 2.380902 2.724080 2.396880 1.385665 32 H 5.628146 5.616839 6.437045 7.198935 7.208503 33 H 3.173986 3.706953 4.120912 4.109303 3.623921 34 H 3.195827 3.611666 4.996637 5.879326 5.635632 35 H 2.766108 4.043982 5.002053 5.059616 4.106378 36 H 7.302629 8.312734 9.600995 10.033624 9.221033 37 H 8.338484 9.141885 10.512550 11.164257 10.525154 38 H 10.053959 10.627815 12.013448 12.849014 12.388458 39 H 8.145793 8.175312 9.456864 10.594301 10.579446 40 H 5.895134 6.119062 7.456825 8.469314 8.315224 41 H 2.147713 1.082752 2.148150 3.405846 3.869858 42 H 3.913586 3.407324 2.149219 1.084169 2.164599 43 H 3.413208 3.871098 3.380593 2.164492 1.084428 44 H 2.745654 3.996833 4.937644 4.995541 4.059986 45 H 3.463007 4.490873 5.717381 6.142511 5.438026 46 H 3.323775 3.653207 4.731603 5.435834 5.219004 47 H 4.007132 4.726417 5.636895 5.956488 5.401719 48 H 2.666261 3.192312 3.926235 4.231618 3.842123 31 32 33 34 35 31 C 0.000000 32 H 6.472449 0.000000 33 H 3.117451 4.163115 0.000000 34 H 4.434895 5.039958 4.990073 0.000000 35 H 2.834953 7.123453 4.775438 3.474895 0.000000 36 H 7.861425 8.762074 8.546603 5.216395 5.208237 37 H 9.148031 8.398100 9.274255 5.629693 6.816936 38 H 11.042841 9.149538 10.906952 7.020878 8.941909 39 H 9.442182 7.425704 9.519354 5.020289 8.084791 40 H 7.128305 6.498422 7.600123 2.754450 5.631473 41 H 3.369607 5.280724 4.268900 3.172556 4.523873 42 H 3.390732 7.980260 4.876398 6.933479 6.066404 43 H 2.136481 7.996723 4.120877 6.556823 4.578614 44 H 2.813207 5.156033 2.674172 3.644712 2.556383 45 H 4.109429 4.602703 3.785457 2.558242 3.022677 46 H 4.246149 7.426878 6.269852 2.646675 3.063005 47 H 4.425448 8.601679 6.839661 3.874826 2.512324 48 H 3.061513 7.887780 5.749060 3.742526 2.475752 36 37 38 39 40 36 H 0.000000 37 H 2.314270 0.000000 38 H 4.712966 2.456690 0.000000 39 H 6.301863 4.960265 4.306988 0.000000 40 H 4.763020 4.301307 4.959218 2.472308 0.000000 41 H 8.208008 8.802189 10.084467 7.325747 5.427677 42 H 11.096336 12.247337 13.920386 11.568893 9.487106 43 H 9.735054 11.174894 13.142265 11.544668 9.237093 44 H 6.032514 7.103679 9.058290 8.307588 6.115875 45 H 4.834336 5.524723 7.341807 6.679894 4.609313 46 H 5.806277 6.877266 8.454629 6.378119 4.041650 47 H 5.371088 6.966474 8.866768 7.546113 5.158009 48 H 6.702498 8.112315 9.924913 8.088160 5.703223 41 42 43 44 45 41 H 0.000000 42 H 4.291495 0.000000 43 H 4.953838 2.522313 0.000000 44 H 4.481959 5.995954 4.538616 0.000000 45 H 4.566351 7.201881 6.089740 1.771793 0.000000 46 H 3.494639 6.389933 6.053426 4.766603 4.410512 47 H 4.896383 6.869498 5.980477 4.905057 4.824686 48 H 3.557805 5.127664 4.537752 4.413890 4.739074 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774971 1.770861 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293151 0.0722196 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 3119.1845447076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.004513 0.000889 -0.000403 Rot= 1.000000 -0.000014 -0.000039 0.000116 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 3.55D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2425 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3644 726. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979285 A.U. after 7 cycles NFock= 7 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 -0.000026255 -0.000016005 0.000008095 2 9 0.000018067 0.000010223 -0.000011577 3 9 0.000021939 -0.000005059 -0.000014798 4 8 0.000022876 0.000007396 -0.000036668 5 7 -0.000051011 0.000052938 -0.000019165 6 7 0.000037205 0.000020880 -0.000026490 7 7 0.000033185 -0.000018187 -0.000006847 8 7 -0.000042124 0.000010416 -0.000022780 9 7 -0.000003136 -0.000001077 0.000000003 10 6 0.000029076 0.000001073 0.000052890 11 6 -0.000032074 -0.000041523 0.000020204 12 6 0.000002328 -0.000049787 -0.000020371 13 6 -0.000015508 0.000064838 -0.000038763 14 6 -0.000033420 -0.000042818 -0.000000502 15 6 0.000022173 0.000003024 0.000004845 16 6 0.000074666 0.000017157 0.000007747 17 6 0.000006249 0.000035395 -0.000019137 18 6 0.000005356 -0.000032324 0.000030901 19 6 0.000012323 -0.000006567 0.000001858 20 6 0.000000048 0.000001361 -0.000004133 21 6 -0.000004763 -0.000001621 -0.000034138 22 6 0.000029560 -0.000013443 -0.000004502 23 6 -0.000023603 0.000007698 0.000007185 24 6 0.000003795 -0.000003041 0.000007134 25 6 -0.000013897 0.000012784 0.000011763 26 6 -0.000003905 -0.000014236 0.000014287 27 6 0.000008717 0.000008943 -0.000006952 28 6 -0.000035429 0.000004742 0.000040137 29 6 0.000006477 0.000001816 -0.000006339 30 6 0.000002905 0.000002943 -0.000013533 31 6 -0.000020886 0.000005547 0.000021062 32 1 0.000008208 0.000004950 -0.000000884 33 1 -0.000010493 0.000003305 0.000005076 34 1 -0.000010912 -0.000028891 0.000048602 35 1 0.000005184 -0.000010666 0.000009741 36 1 0.000004485 0.000002708 0.000001717 37 1 -0.000000844 -0.000004631 0.000001259 38 1 0.000002332 -0.000001682 -0.000004896 39 1 -0.000006223 0.000000305 0.000004027 40 1 -0.000005386 -0.000001351 -0.000001979 41 1 0.000002153 -0.000002803 -0.000007144 42 1 -0.000002559 0.000001332 0.000001937 43 1 0.000001293 0.000001356 -0.000001440 44 1 -0.000001664 0.000004731 -0.000008474 45 1 0.000005133 0.000007485 0.000007933 46 1 -0.000007962 -0.000000569 -0.000005375 47 1 -0.000010379 -0.000004689 -0.000000878 48 1 -0.000003301 0.000005626 0.000009362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074666 RMS 0.000020109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057556 RMS 0.000011387 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= -5.11D-07 DEPred=-5.44D-07 R= 9.39D-01 Trust test= 9.39D-01 RLast= 1.08D-02 DXMaxT set to 7.55D-02 ITU= 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00204 0.00291 0.00317 0.00612 0.00808 Eigenvalues --- 0.00934 0.01145 0.01287 0.01568 0.01609 Eigenvalues --- 0.01792 0.01877 0.02060 0.02068 0.02074 Eigenvalues --- 0.02130 0.02137 0.02153 0.02173 0.02174 Eigenvalues --- 0.02176 0.02202 0.02205 0.02210 0.02228 Eigenvalues --- 0.02235 0.02244 0.02250 0.02260 0.02264 Eigenvalues --- 0.02375 0.02464 0.02497 0.02961 0.03201 Eigenvalues --- 0.04367 0.04570 0.04791 0.05109 0.05428 Eigenvalues --- 0.05547 0.05617 0.05862 0.05958 0.06565 Eigenvalues --- 0.06979 0.08234 0.08519 0.09623 0.12730 Eigenvalues --- 0.15523 0.15736 0.15790 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16005 Eigenvalues --- 0.16020 0.16028 0.16155 0.16862 0.18207 Eigenvalues --- 0.19001 0.19285 0.20683 0.22029 0.22093 Eigenvalues --- 0.22343 0.22878 0.23004 0.23429 0.23630 Eigenvalues --- 0.23963 0.24590 0.24877 0.24955 0.24994 Eigenvalues --- 0.25037 0.25117 0.25149 0.25805 0.26511 Eigenvalues --- 0.27561 0.27660 0.29138 0.29651 0.30622 Eigenvalues --- 0.31107 0.32739 0.33662 0.34387 0.34467 Eigenvalues --- 0.34535 0.34606 0.34710 0.34794 0.35324 Eigenvalues --- 0.35414 0.35447 0.35474 0.35486 0.35496 Eigenvalues --- 0.35671 0.35818 0.35870 0.35975 0.36221 Eigenvalues --- 0.38790 0.39750 0.40963 0.41621 0.42343 Eigenvalues --- 0.42967 0.43260 0.45365 0.46201 0.46563 Eigenvalues --- 0.46744 0.46863 0.46943 0.47361 0.47556 Eigenvalues --- 0.47694 0.47999 0.50060 0.50667 0.52073 Eigenvalues --- 0.53333 0.53994 0.55138 0.56346 0.59660 Eigenvalues --- 0.63089 0.65038 1.25813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.55544136D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06999 0.09485 -0.04466 -0.05012 -0.23843 RFO-DIIS coefs: -0.09090 0.27437 -0.01641 -0.02011 0.02143 Iteration 1 RMS(Cart)= 0.00097515 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28279 0.00002 0.00009 0.00002 0.00011 3.28291 R2 3.24030 -0.00001 0.00001 -0.00002 -0.00001 3.24029 R3 2.55959 -0.00002 0.00000 -0.00003 -0.00002 2.55957 R4 2.54125 0.00003 0.00003 0.00003 0.00005 2.54130 R5 2.65317 0.00002 -0.00004 0.00007 0.00004 2.65320 R6 1.84797 0.00006 -0.00019 0.00017 -0.00002 1.84795 R7 2.55198 0.00005 -0.00001 0.00008 0.00007 2.55205 R8 2.54310 -0.00004 0.00002 -0.00008 -0.00006 2.54303 R9 2.73304 0.00002 0.00003 0.00002 0.00006 2.73309 R10 2.49786 -0.00001 -0.00001 -0.00000 -0.00001 2.49785 R11 2.56657 0.00000 0.00001 0.00000 0.00001 2.56658 R12 2.49884 0.00005 -0.00002 0.00008 0.00006 2.49890 R13 2.46630 -0.00003 -0.00004 -0.00004 -0.00008 2.46622 R14 2.60523 0.00001 0.00002 0.00001 0.00003 2.60526 R15 2.19814 -0.00000 0.00001 -0.00000 0.00000 2.19815 R16 2.04456 0.00001 -0.00001 0.00002 0.00001 2.04457 R17 2.04288 0.00000 -0.00000 0.00002 0.00001 2.04290 R18 2.93703 -0.00001 -0.00003 -0.00003 -0.00006 2.93697 R19 2.06186 0.00001 0.00001 0.00000 0.00001 2.06187 R20 2.06221 0.00000 -0.00000 0.00002 0.00001 2.06222 R21 2.95936 0.00003 -0.00002 0.00010 0.00008 2.95944 R22 2.88193 -0.00001 -0.00005 -0.00002 -0.00008 2.88186 R23 2.89977 -0.00001 -0.00002 -0.00000 -0.00003 2.89974 R24 2.84284 -0.00001 -0.00000 -0.00005 -0.00005 2.84280 R25 2.06619 -0.00001 -0.00001 -0.00002 -0.00003 2.06617 R26 2.06449 -0.00001 -0.00000 -0.00002 -0.00002 2.06447 R27 2.06540 0.00001 -0.00000 0.00003 0.00003 2.06543 R28 2.06492 -0.00001 0.00001 -0.00002 -0.00002 2.06491 R29 2.59251 -0.00000 0.00000 -0.00001 -0.00001 2.59250 R30 2.04205 -0.00000 0.00000 -0.00001 -0.00000 2.04204 R31 2.77687 -0.00001 0.00002 -0.00003 -0.00001 2.77686 R32 2.70042 0.00001 -0.00001 0.00003 0.00002 2.70044 R33 2.65175 -0.00002 0.00001 -0.00005 -0.00005 2.65170 R34 2.65063 -0.00002 0.00003 -0.00006 -0.00003 2.65061 R35 2.61762 0.00002 -0.00000 0.00003 0.00003 2.61765 R36 2.05039 -0.00000 -0.00000 0.00000 -0.00000 2.05039 R37 2.65114 -0.00003 0.00001 -0.00007 -0.00006 2.65109 R38 2.04969 -0.00000 0.00000 -0.00001 -0.00001 2.04968 R39 2.64925 -0.00001 0.00001 -0.00003 -0.00001 2.64923 R40 2.61949 0.00001 -0.00001 0.00003 0.00002 2.61951 R41 2.04995 -0.00001 0.00000 -0.00002 -0.00002 2.04993 R42 2.04884 0.00000 -0.00000 0.00000 -0.00000 2.04884 R43 2.63800 0.00000 0.00001 0.00000 0.00001 2.63801 R44 2.63951 0.00002 -0.00003 0.00004 0.00001 2.63952 R45 2.62042 -0.00002 -0.00001 -0.00004 -0.00005 2.62037 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.61984 -0.00000 0.00001 -0.00001 -0.00000 2.61984 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 2.61853 0.00002 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Maximum Force 0.000058 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.005565 0.000006 NO RMS Displacement 0.000975 0.000004 NO Predicted change in Energy=-1.216862D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.978513 6.698713 2 9 0 -1.993576 10.817124 2.789901 3 9 0 2.391264 9.345707 -0.041591 4 8 0 1.083907 8.428654 4.480304 5 7 0 1.110640 11.214569 5.091061 6 7 0 2.125012 10.941063 5.939620 7 7 0 2.681071 12.651460 4.566852 8 7 0 -0.489078 7.380037 6.492137 9 7 0 3.765949 4.199508 11.972526 10 6 0 3.039236 11.827604 5.585489 11 6 0 1.459672 12.232027 4.282416 12 6 0 -0.109966 10.439104 5.114104 13 6 0 -0.053216 9.196432 4.182435 14 6 0 -1.352334 8.344344 4.379439 15 6 0 -1.369197 7.119207 3.455653 16 6 0 -1.475124 7.895343 5.809952 17 6 0 -2.183627 7.276784 8.053861 18 6 0 -0.863871 7.030153 7.771894 19 6 0 2.981035 4.681781 11.262330 20 6 0 0.123820 6.433644 8.681804 21 6 0 -0.109288 6.365492 10.063846 22 6 0 0.821226 5.789617 10.913139 23 6 0 2.016318 5.273709 10.389970 24 6 0 2.264851 5.343230 9.012014 25 6 0 1.324526 5.918509 8.171567 26 6 0 0.071740 9.646141 2.730604 27 6 0 1.188318 9.285138 1.974508 28 6 0 1.302944 9.709781 0.659476 29 6 0 0.338961 10.493333 0.044032 30 6 0 -0.779613 10.860611 0.785567 31 6 0 -0.892091 10.436165 2.099842 32 1 0 3.996622 11.884473 6.086263 33 1 0 0.801958 12.632682 3.523756 34 1 0 0.898935 7.981072 5.329851 35 1 0 -2.210826 8.979060 4.143685 36 1 0 -2.733835 7.068649 8.960312 37 1 0 -1.018366 6.781093 10.485888 38 1 0 0.632982 5.744356 11.980361 39 1 0 3.188926 4.944296 8.607440 40 1 0 1.512166 5.965589 7.104769 41 1 0 1.961061 8.672539 2.421660 42 1 0 0.462062 10.806326 -0.986647 43 1 0 -1.566224 11.471767 0.356948 44 1 0 -0.941909 11.087935 4.835937 45 1 0 -0.252260 10.115107 6.146416 46 1 0 -0.489370 6.497051 3.635410 47 1 0 -2.264452 6.519072 3.637199 48 1 0 -1.370850 7.427158 2.407244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927590 0.000000 3 F 8.717552 5.423028 0.000000 4 O 4.639135 4.246546 4.795592 0.000000 5 N 5.447149 3.884515 5.610416 2.852203 0.000000 6 N 5.938529 5.186411 6.196042 3.086373 1.350485 7 N 7.633146 5.326788 5.678886 4.515586 2.192192 8 N 2.556063 5.271018 7.406067 2.760680 4.384717 9 N 9.349130 12.699826 13.141999 9.011794 10.179210 10 C 7.218829 5.845133 6.184150 4.074016 2.083208 11 C 6.596433 4.019262 5.281642 3.827010 1.345716 12 C 4.088949 3.015428 5.833769 2.422591 1.446290 13 C 4.036869 2.886310 4.882639 1.404016 2.500608 14 C 2.848707 3.008731 5.879010 2.439785 3.848485 15 C 3.715372 3.808893 5.597239 2.963491 5.059263 16 C 1.737239 4.233947 7.161918 2.932751 4.268518 17 C 1.714689 6.346606 9.526092 4.977339 5.927608 18 C 2.543207 6.359059 8.775434 4.072372 5.347419 19 C 8.188784 11.583231 12.242494 7.977094 9.179339 20 C 3.982850 7.642826 9.472013 4.749151 6.060074 21 C 4.699345 8.733720 10.828403 6.070939 7.051976 22 C 6.073867 9.959213 11.623980 6.958081 7.963068 23 C 6.764594 10.225935 11.204428 6.763669 8.012022 24 C 6.297025 9.317318 9.899675 5.608107 7.153929 25 C 4.981681 7.998035 8.963235 4.470363 6.130539 26 C 5.267982 2.374921 3.627053 2.359704 3.018450 27 C 6.424912 3.624402 2.348490 2.650184 3.666284 28 C 7.595340 4.078230 1.344800 4.035838 4.684049 29 C 7.844009 3.617369 2.352939 4.949581 5.156372 30 C 6.931799 2.343704 3.610206 4.799812 4.715466 31 C 5.611475 1.354466 4.068815 3.687990 3.682966 32 H 8.006410 6.920095 6.824449 4.796425 3.125395 33 H 6.777558 3.413181 5.103116 4.320686 2.136065 34 H 4.099703 4.781334 5.739483 0.977893 3.249206 35 H 2.845836 2.293122 6.231388 3.357309 4.114263 36 H 2.448744 7.257619 10.605937 6.041129 6.851258 37 H 4.423550 8.744644 11.359165 6.572751 7.300174 38 H 6.770248 10.821106 12.672356 7.978700 8.809872 39 H 7.122257 9.756649 9.737270 5.796992 7.483350 40 H 4.926067 7.378733 7.954148 3.624626 5.636314 41 H 6.560926 4.513757 2.589563 2.250976 3.782967 42 H 8.877465 4.504729 2.597761 5.993961 6.125835 43 H 7.374195 2.555473 4.510063 5.769384 5.444591 44 H 4.151303 2.316378 6.159195 3.361872 2.072217 45 H 3.497382 3.845934 6.772860 2.721286 2.044526 46 H 4.208292 4.651940 5.471127 2.630615 5.189790 47 H 3.463277 4.389139 6.572599 3.945737 5.962605 48 H 4.611244 3.467864 4.881713 3.365473 5.263568 6 7 8 9 10 6 N 0.000000 7 N 2.262555 0.000000 8 N 4.451926 6.445500 0.000000 9 N 9.194411 11.289662 7.632541 0.000000 10 C 1.321806 1.358175 5.749075 9.975481 0.000000 11 C 2.203541 1.322363 5.676469 11.356852 2.087242 12 C 2.434865 3.603317 3.376476 10.049539 3.473847 13 C 3.297896 4.422819 2.970520 10.012033 4.295915 14 C 4.611837 5.903789 2.477618 10.051441 5.733545 15 C 5.743359 6.945881 3.172203 10.364917 6.792605 16 C 4.717436 6.437384 1.305068 8.894119 5.991036 17 C 6.038322 8.044357 2.306760 7.760349 7.353988 18 C 5.252225 7.378211 1.378647 6.862441 6.559737 19 C 8.260910 10.413222 6.486680 1.163209 9.126484 20 C 5.642798 7.882487 2.462914 5.393081 6.868889 21 C 6.552648 8.804343 3.732379 4.832391 7.733277 22 C 7.278265 9.529914 4.877663 3.510291 8.352288 23 C 7.206686 9.422410 5.089865 2.592220 8.190418 24 C 6.387088 8.564049 4.252351 3.510844 7.374812 25 C 5.554135 7.756727 2.871534 4.833508 6.674237 26 C 4.023746 4.383191 4.427061 11.345753 4.659955 27 C 4.397908 4.503408 5.181895 11.509482 4.788446 28 C 5.483774 5.081368 6.531385 12.822427 5.636088 29 C 6.176439 5.531627 7.208073 13.915655 6.307100 30 C 5.916720 5.429696 6.690571 13.790594 6.209503 31 C 4.909351 4.874543 5.366059 12.572316 5.435179 32 H 2.101059 2.151175 6.369944 9.682975 1.081941 33 H 3.232406 2.149295 6.169955 12.299813 3.147110 34 H 3.261384 5.056748 1.907546 8.163647 4.409314 35 H 5.086682 6.131578 3.322125 10.947909 6.144603 36 H 6.908586 8.932608 3.350789 7.717033 8.207645 37 H 6.917711 9.120419 4.072951 5.635987 8.120673 38 H 8.106939 10.337450 5.835673 3.493150 9.148243 39 H 6.649090 8.716918 4.892347 3.494491 7.518945 40 H 5.146698 7.246257 2.526056 5.647446 6.245269 41 H 4.189168 4.577344 4.923670 10.699751 4.596380 42 H 7.124376 6.258584 8.281083 14.916632 7.132868 43 H 6.713650 6.095447 7.452720 14.705083 6.976712 44 H 3.262774 3.955124 4.086143 10.979311 4.118065 45 H 2.525151 4.187188 2.766987 9.224093 3.752497 46 H 5.647443 6.985415 2.990075 9.638151 6.683462 47 H 6.642480 7.932758 3.470430 10.546270 7.752771 48 H 6.086564 6.955236 4.179245 11.326918 6.993856 11 12 13 14 15 11 C 0.000000 12 C 2.523894 0.000000 13 C 3.393179 1.554175 0.000000 14 C 4.799048 2.543861 1.566068 0.000000 15 C 5.901437 3.918908 2.564153 1.534479 0.000000 16 C 5.454652 2.969610 2.522592 1.504343 2.481196 17 C 7.214698 4.789834 4.817846 3.915624 4.672435 18 C 6.680928 4.387843 4.270145 3.670755 4.346633 19 C 10.394228 8.972276 8.928251 8.920014 9.263356 20 C 7.400025 5.369064 5.282865 4.933574 5.478298 21 C 8.384677 6.410481 6.527509 6.146016 6.769319 22 C 9.267079 7.490905 7.594301 7.344401 7.885420 23 C 9.275250 7.683563 7.629169 7.543414 7.934250 24 C 8.394816 6.841154 6.598897 6.599353 6.872667 25 C 7.416486 5.642838 5.343794 5.237412 5.562164 26 C 3.319832 2.518508 1.525013 2.537975 2.997897 27 C 3.752895 3.588069 2.534604 3.622664 3.664141 28 C 4.417237 4.729899 3.809716 4.770015 4.655106 29 C 4.716243 5.090197 4.354553 5.125854 5.093298 30 C 4.373000 4.400264 3.851733 4.424423 4.634120 31 C 3.676893 3.114082 2.564730 3.127955 3.614977 32 H 3.132216 4.460745 5.220279 6.637551 7.643290 33 H 1.081054 2.858775 3.601804 4.874731 5.925956 34 H 4.413860 2.665774 1.923605 2.470518 3.065918 35 H 4.906485 2.736248 2.168878 1.093368 2.154247 36 H 8.131955 5.747867 5.877184 4.951802 5.671513 37 H 8.621857 6.562187 6.819010 6.312211 7.047099 38 H 10.101072 8.350935 8.555428 8.274988 8.863948 39 H 8.649115 7.299247 6.940665 7.075264 7.214405 40 H 6.872895 5.158139 4.629126 4.614245 4.790525 41 H 4.047686 3.828729 2.726189 3.862538 3.817407 42 H 5.548952 6.138504 5.438445 6.176428 6.056599 43 H 5.014313 5.081103 4.701137 5.099701 5.346547 44 H 2.717154 1.091095 2.189663 2.811428 4.223572 45 H 3.299478 1.091279 2.177339 2.732759 4.178896 46 H 6.091578 4.227323 2.788570 2.170432 1.092468 47 H 6.850056 4.710596 3.514983 2.171290 1.092979 48 H 5.883442 4.241314 2.831571 2.175116 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433047 0.000000 18 C 2.229663 1.371892 0.000000 19 C 7.740333 6.610753 5.699237 0.000000 20 C 3.597321 2.535648 1.469453 4.229872 0.000000 21 C 4.722454 3.028759 2.502842 3.717706 1.403219 22 C 5.979115 4.406390 3.774374 2.452349 2.424871 23 C 6.327692 5.206654 4.270235 1.429011 2.800862 24 C 5.545619 4.944254 3.764639 2.452418 2.425295 25 C 4.162107 3.763762 2.486880 3.718378 1.402641 26 C 3.865290 6.248008 5.756158 10.290734 6.763108 27 C 4.871969 7.236162 6.550276 10.519903 7.365595 28 C 6.126766 8.529513 7.903289 11.853999 8.745351 29 C 6.579232 8.992608 8.553377 12.907552 9.546647 30 C 5.875457 8.224547 7.967952 12.731181 9.097515 31 C 4.534383 6.862951 6.616184 11.491964 7.770101 32 H 6.777132 7.955987 7.073200 8.927590 7.172654 33 H 5.731857 7.623727 7.225648 11.307110 8.092800 34 H 2.423634 4.173541 3.158371 7.100336 3.772390 35 H 2.119469 4.264735 4.333177 9.802915 5.703003 36 H 3.491782 1.080602 2.215984 6.607281 2.940576 37 H 4.828515 2.741951 2.729774 4.583142 2.163337 38 H 6.866207 5.069420 4.648122 2.675442 3.408055 39 H 6.187728 5.883135 4.634016 2.675924 3.408602 40 H 3.784759 4.034711 2.687732 4.592500 2.152585 41 H 4.887937 7.130797 6.269185 9.753150 6.897645 42 H 7.643316 10.059231 9.629622 13.924537 10.616671 43 H 6.521837 8.787579 8.671946 13.627502 9.876343 44 H 3.380188 5.140211 5.009144 9.885688 6.130978 45 H 2.556552 3.927417 3.540224 8.133130 4.485845 46 H 2.766869 4.795957 4.187475 8.573729 5.083907 47 H 2.690357 4.481916 4.395286 9.435751 5.582041 48 H 3.436349 5.706795 5.403158 10.241511 6.526195 21 22 23 24 25 21 C 0.000000 22 C 1.385202 0.000000 23 C 2.411751 1.402894 0.000000 24 C 2.790681 2.428495 1.401914 0.000000 25 C 2.415851 2.790366 2.411566 1.386185 0.000000 26 C 8.035663 9.076804 9.031358 7.923439 6.713329 27 C 8.697443 9.604819 9.359334 8.137816 7.053813 28 C 10.080717 10.988055 10.717749 9.474014 8.414614 29 C 10.846044 11.853059 11.708818 10.519378 9.378549 30 C 10.331597 11.438766 11.457541 10.362658 9.132621 31 C 8.978225 10.109405 10.189996 9.147808 7.885966 32 H 7.945994 8.398163 8.133000 7.372036 6.861582 33 H 9.103891 10.071290 10.137753 9.241057 8.182624 34 H 5.102678 5.998468 5.846637 4.730990 3.537039 35 H 6.804081 8.074119 8.403240 7.546627 6.171671 36 H 2.932655 4.252988 5.275384 5.288346 4.291297 37 H 1.085020 2.132994 3.389795 3.875470 3.404302 38 H 2.147045 1.084641 2.159739 3.411009 3.874980 39 H 3.875452 3.411279 2.158920 1.084779 2.148270 40 H 3.397819 3.874539 3.394910 2.142767 1.084198 41 H 8.246928 9.039672 8.663086 7.389814 6.407128 42 H 11.923123 12.919028 12.745704 11.535541 10.416693 43 H 11.064383 12.223743 12.325260 11.275915 10.013160 44 H 7.094065 8.253072 8.567590 7.792597 6.556380 45 H 5.424603 6.525633 6.825931 6.108872 4.919240 46 H 6.441006 7.428557 7.307470 6.150196 4.919517 47 H 6.780127 7.936802 8.091714 7.126418 5.813943 48 H 7.832129 8.935155 8.934996 7.822025 6.539763 26 27 28 29 30 26 C 0.000000 27 C 1.395976 0.000000 28 C 2.410287 1.386640 0.000000 29 C 2.829631 2.430613 1.386357 0.000000 30 C 2.445998 2.787193 2.382719 1.391393 0.000000 31 C 1.396771 2.380898 2.724053 2.396896 1.385685 32 H 5.628079 5.616907 6.437019 7.198772 7.208196 33 H 3.175175 3.708840 4.122916 4.110919 3.624815 34 H 3.195745 3.611462 4.996405 5.879192 5.635581 35 H 2.766207 4.043908 5.002024 5.059801 4.106769 36 H 7.302327 8.312494 9.600784 10.033473 9.220868 37 H 8.339140 9.142389 10.513043 11.164919 10.525953 38 H 10.054696 10.628388 12.013987 12.849715 12.389305 39 H 8.146250 8.175643 9.457110 10.594625 10.579876 40 H 5.895304 6.119139 7.456846 8.469408 8.315395 41 H 2.147762 1.082753 2.148089 3.405821 3.869852 42 H 3.913609 3.407331 2.149236 1.084167 2.164589 43 H 3.413221 3.871091 3.380567 2.164481 1.084427 44 H 2.745667 3.996964 4.937763 4.995652 4.059989 45 H 3.463045 4.490983 5.717470 6.142612 5.438067 46 H 3.324196 3.653308 4.731829 5.436395 5.219817 47 H 4.007277 4.726234 5.636823 5.956791 5.402361 48 H 2.666367 3.191973 3.926096 4.231979 3.842914 31 32 33 34 35 31 C 0.000000 32 H 6.472146 0.000000 33 H 3.118016 4.163188 0.000000 34 H 4.434886 5.040274 4.990877 0.000000 35 H 2.835403 7.123724 4.775995 3.474706 0.000000 36 H 7.861185 8.760786 8.544966 5.216300 5.207985 37 H 9.148840 8.399482 9.275018 5.630339 6.817372 38 H 11.043712 9.151803 10.908334 7.021603 8.942262 39 H 9.442678 7.427972 9.521174 5.020823 8.084662 40 H 7.128520 6.499467 7.601196 2.754734 5.631136 41 H 3.369633 5.281037 4.270933 3.172351 4.523711 42 H 3.390747 7.980074 4.877996 6.933330 6.066592 43 H 2.136493 7.996288 4.121247 6.556807 4.579134 44 H 2.813095 5.156247 2.673787 3.644894 2.556700 45 H 4.109407 4.602963 3.785222 2.558542 3.022833 46 H 4.246972 7.426649 6.271041 2.645910 3.063025 47 H 4.426111 8.601540 6.840465 3.874214 2.512159 48 H 3.062324 7.887496 5.750232 3.741708 2.475719 36 37 38 39 40 36 H 0.000000 37 H 2.313634 0.000000 38 H 4.712738 2.456669 0.000000 39 H 6.302102 4.960212 4.306918 0.000000 40 H 4.763224 4.301233 4.959164 2.472365 0.000000 41 H 8.207831 8.802632 10.084980 7.326072 5.427761 42 H 11.096215 12.247989 13.921065 11.569171 9.487174 43 H 9.734918 11.175777 13.143191 11.545127 9.237292 44 H 6.031262 7.104694 9.059631 8.308570 6.116250 45 H 4.832922 5.525721 7.343162 6.680995 4.609788 46 H 5.806800 6.876741 8.453664 6.376676 4.040426 47 H 5.371954 6.966056 8.865871 7.544704 5.156862 48 H 6.702907 8.112098 9.924301 8.086940 5.702167 41 42 43 44 45 41 H 0.000000 42 H 4.291457 0.000000 43 H 4.953832 2.522301 0.000000 44 H 4.482200 5.996076 4.538550 0.000000 45 H 4.566575 7.201988 6.089742 1.771825 0.000000 46 H 3.494359 6.390500 6.054397 4.766788 4.410408 47 H 4.895908 6.869816 5.981367 4.905161 4.824579 48 H 3.557079 5.128044 4.538804 4.414049 4.738958 46 47 48 46 H 0.000000 47 H 1.775220 0.000000 48 H 1.774964 1.770857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293307 0.0722034 0.0655517 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1343661417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.001985 0.000363 -0.000169 Rot= 1.000000 -0.000006 -0.000021 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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1842. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2224 1098. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1842. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3527 3449. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979295 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001350 -0.000006292 0.000012206 2 9 0.000009550 -0.000006272 -0.000000896 3 9 0.000007054 -0.000000904 -0.000006955 4 8 0.000022251 0.000000012 -0.000032651 5 7 0.000002247 0.000020200 -0.000004254 6 7 0.000001484 0.000007236 0.000027484 7 7 -0.000007127 0.000028115 0.000010612 8 7 -0.000005909 0.000008018 -0.000016173 9 7 -0.000001172 0.000006439 -0.000004341 10 6 -0.000003951 -0.000033877 -0.000022649 11 6 0.000008256 -0.000024401 -0.000007341 12 6 0.000002921 -0.000012962 -0.000005246 13 6 0.000005599 0.000028498 -0.000017381 14 6 -0.000010570 -0.000022500 -0.000006202 15 6 0.000003904 0.000003259 0.000004239 16 6 0.000002833 0.000000202 0.000008146 17 6 -0.000002055 0.000020048 -0.000014824 18 6 0.000003764 -0.000013961 0.000018373 19 6 -0.000000685 -0.000015914 0.000003761 20 6 0.000001680 0.000003512 -0.000011547 21 6 -0.000004376 -0.000003534 -0.000006337 22 6 0.000003583 0.000000055 -0.000002116 23 6 -0.000002356 0.000004876 0.000000443 24 6 -0.000001993 0.000001588 -0.000004224 25 6 0.000001227 0.000005184 0.000005079 26 6 -0.000003180 0.000004760 0.000005270 27 6 0.000006326 0.000000624 -0.000003790 28 6 -0.000013751 0.000002475 0.000010620 29 6 0.000005759 0.000001338 -0.000001927 30 6 0.000000316 0.000001160 -0.000000086 31 6 -0.000013640 0.000010725 0.000003362 32 1 -0.000000071 0.000000765 -0.000000472 33 1 -0.000001585 0.000000676 0.000000608 34 1 -0.000003092 -0.000025695 0.000051593 35 1 -0.000001360 0.000004191 0.000003846 36 1 -0.000001971 0.000000592 -0.000000184 37 1 0.000000725 -0.000005266 0.000003948 38 1 -0.000001270 -0.000001089 -0.000000442 39 1 -0.000000613 -0.000001152 -0.000001498 40 1 0.000001003 -0.000004756 -0.000000537 41 1 -0.000002273 -0.000000052 -0.000001615 42 1 -0.000000935 0.000000522 0.000000856 43 1 0.000000309 0.000001156 -0.000000704 44 1 0.000000033 0.000002188 0.000001318 45 1 -0.000000139 0.000003556 0.000003033 46 1 -0.000001850 0.000001795 -0.000001376 47 1 -0.000001784 0.000000915 -0.000001057 48 1 -0.000001764 0.000003949 0.000002028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051593 RMS 0.000010276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057214 RMS 0.000006078 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= -9.66D-08 DEPred=-1.22D-07 R= 7.94D-01 Trust test= 7.94D-01 RLast= 4.81D-03 DXMaxT set to 7.55D-02 ITU= 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00171 0.00304 0.00322 0.00605 0.00809 Eigenvalues --- 0.00948 0.01062 0.01302 0.01564 0.01616 Eigenvalues --- 0.01792 0.01874 0.02055 0.02068 0.02082 Eigenvalues --- 0.02130 0.02137 0.02166 0.02172 0.02174 Eigenvalues --- 0.02175 0.02202 0.02206 0.02209 0.02228 Eigenvalues --- 0.02234 0.02246 0.02255 0.02260 0.02266 Eigenvalues --- 0.02370 0.02474 0.02505 0.03059 0.03741 Eigenvalues --- 0.04370 0.04613 0.04818 0.05191 0.05463 Eigenvalues --- 0.05542 0.05605 0.05940 0.06156 0.06577 Eigenvalues --- 0.06956 0.08300 0.08523 0.09594 0.12688 Eigenvalues --- 0.15252 0.15712 0.15819 0.15991 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16005 Eigenvalues --- 0.16014 0.16034 0.16178 0.16789 0.18210 Eigenvalues --- 0.18959 0.19306 0.20589 0.22028 0.22312 Eigenvalues --- 0.22325 0.22884 0.23257 0.23399 0.23723 Eigenvalues --- 0.23965 0.24560 0.24796 0.24973 0.24993 Eigenvalues --- 0.25021 0.25060 0.25230 0.25808 0.26765 Eigenvalues --- 0.27587 0.28200 0.29152 0.29684 0.30607 Eigenvalues --- 0.31111 0.33227 0.33880 0.34461 0.34499 Eigenvalues --- 0.34540 0.34616 0.34702 0.34794 0.35322 Eigenvalues --- 0.35414 0.35447 0.35465 0.35488 0.35493 Eigenvalues --- 0.35669 0.35824 0.35881 0.35992 0.36303 Eigenvalues --- 0.38965 0.39930 0.40977 0.41624 0.42342 Eigenvalues --- 0.42948 0.43233 0.45373 0.46359 0.46464 Eigenvalues --- 0.46734 0.46771 0.46880 0.47368 0.47603 Eigenvalues --- 0.47721 0.47999 0.49773 0.51154 0.52209 Eigenvalues --- 0.52923 0.53985 0.54933 0.56980 0.59416 Eigenvalues --- 0.62786 0.66575 1.25881 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-7.92173780D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08870 0.07489 -0.12677 -0.07184 0.00146 RFO-DIIS coefs: -0.05420 0.04093 0.02595 0.00383 0.01705 Iteration 1 RMS(Cart)= 0.00040244 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28291 0.00000 0.00006 -0.00000 0.00005 3.28296 R2 3.24029 -0.00001 0.00002 -0.00005 -0.00004 3.24026 R3 2.55957 -0.00001 -0.00001 -0.00002 -0.00002 2.55955 R4 2.54130 0.00001 0.00001 0.00001 0.00003 2.54133 R5 2.65320 0.00003 -0.00000 0.00007 0.00007 2.65327 R6 1.84795 0.00006 -0.00005 0.00012 0.00008 1.84803 R7 2.55205 0.00000 0.00002 0.00001 0.00003 2.55207 R8 2.54303 -0.00001 -0.00002 -0.00001 -0.00003 2.54300 R9 2.73309 -0.00000 0.00000 0.00002 0.00002 2.73311 R10 2.49785 -0.00001 -0.00001 -0.00001 -0.00001 2.49784 R11 2.56658 0.00001 0.00001 0.00001 0.00002 2.56660 R12 2.49890 -0.00000 0.00001 0.00001 0.00001 2.49892 R13 2.46622 -0.00001 -0.00003 -0.00001 -0.00004 2.46618 R14 2.60526 0.00000 0.00002 0.00000 0.00002 2.60528 R15 2.19815 -0.00001 0.00000 -0.00000 0.00000 2.19815 R16 2.04457 -0.00000 0.00000 -0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93697 -0.00001 -0.00005 0.00004 -0.00002 2.93695 R19 2.06187 0.00000 0.00000 -0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 -0.00000 0.00000 2.06222 R21 2.95944 0.00001 -0.00002 0.00012 0.00009 2.95953 R22 2.88186 0.00000 -0.00007 0.00006 -0.00002 2.88184 R23 2.89974 -0.00001 -0.00001 -0.00002 -0.00003 2.89971 R24 2.84280 -0.00001 -0.00002 0.00000 -0.00002 2.84278 R25 2.06617 0.00000 -0.00000 -0.00001 -0.00001 2.06615 R26 2.06447 -0.00000 -0.00001 -0.00000 -0.00001 2.06445 R27 2.06543 0.00000 0.00001 -0.00000 0.00001 2.06544 R28 2.06491 -0.00000 -0.00000 -0.00000 -0.00001 2.06490 R29 2.59250 0.00000 -0.00001 0.00001 0.00001 2.59251 R30 2.04204 0.00000 -0.00000 0.00001 0.00000 2.04204 R31 2.77686 -0.00001 0.00001 -0.00003 -0.00002 2.77684 R32 2.70044 0.00000 0.00000 -0.00000 0.00000 2.70044 R33 2.65170 -0.00000 -0.00002 0.00001 -0.00001 2.65169 R34 2.65061 -0.00000 -0.00001 0.00001 0.00000 2.65061 R35 2.61765 -0.00000 0.00001 -0.00001 0.00001 2.61766 R36 2.05039 -0.00000 -0.00000 -0.00000 -0.00000 2.05039 R37 2.65109 -0.00000 -0.00002 0.00000 -0.00002 2.65107 R38 2.04968 0.00000 -0.00001 0.00000 -0.00000 2.04967 R39 2.64923 0.00000 -0.00001 0.00001 0.00000 2.64924 R40 2.61951 -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 2.63801 0.00000 0.00000 0.00001 0.00001 2.63803 R44 2.63952 0.00000 -0.00002 0.00003 0.00001 2.63953 R45 2.62037 -0.00000 -0.00002 0.00000 -0.00002 2.62035 R46 2.04611 -0.00000 0.00000 -0.00001 -0.00000 2.04611 R47 2.61984 -0.00000 0.00001 -0.00001 0.00000 2.61984 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 2.61857 0.00000 0.00001 0.00000 0.00002 2.61858 R51 2.04927 0.00000 -0.00000 0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 -0.00002 -0.00000 -0.00002 1.56432 A2 1.85605 0.00001 -0.00003 0.00009 0.00006 1.85611 A3 1.91333 0.00001 0.00000 0.00000 0.00001 1.91334 A4 2.11217 0.00000 -0.00003 0.00003 -0.00000 2.11216 A5 2.25732 -0.00001 0.00002 -0.00003 -0.00001 2.25732 A6 1.78783 -0.00001 -0.00000 -0.00001 -0.00001 1.78782 A7 1.78493 -0.00001 -0.00000 -0.00001 -0.00002 1.78491 A8 1.96063 -0.00000 0.00003 -0.00002 0.00000 1.96063 A9 2.01018 0.00001 0.00000 0.00001 0.00001 2.01020 A10 2.12148 -0.00000 0.00001 0.00000 0.00001 2.12150 A11 2.15149 -0.00001 -0.00001 -0.00002 -0.00003 2.15146 A12 1.92850 0.00000 0.00000 0.00001 0.00001 1.92851 A13 2.14613 -0.00000 -0.00001 -0.00002 -0.00003 2.14610 A14 2.20849 0.00000 0.00000 0.00001 0.00001 2.20851 A15 1.96963 -0.00001 -0.00000 0.00003 0.00003 1.96966 A16 1.89716 -0.00000 -0.00003 -0.00002 -0.00005 1.89711 A17 1.85908 0.00000 -0.00000 -0.00000 -0.00001 1.85907 A18 1.92889 -0.00000 -0.00001 -0.00003 -0.00004 1.92885 A19 1.91181 0.00001 0.00003 0.00004 0.00007 1.91188 A20 1.89473 -0.00000 0.00003 -0.00004 -0.00001 1.89472 A21 1.91732 0.00000 0.00000 0.00001 0.00001 1.91734 A22 1.92584 -0.00000 -0.00005 -0.00002 -0.00007 1.92576 A23 1.87221 0.00001 -0.00001 0.00007 0.00006 1.87227 A24 1.90640 0.00000 0.00000 -0.00001 -0.00001 1.90639 A25 1.91548 -0.00001 0.00003 -0.00005 -0.00002 1.91547 A26 1.92642 0.00000 0.00003 -0.00000 0.00002 1.92645 A27 1.94743 -0.00000 -0.00003 0.00001 -0.00001 1.94742 A28 1.92808 -0.00001 -0.00011 0.00005 -0.00007 1.92801 A29 1.88427 0.00000 0.00006 -0.00003 0.00003 1.88430 A30 1.91057 0.00001 0.00005 0.00005 0.00009 1.91066 A31 1.90186 -0.00000 -0.00000 0.00000 0.00000 1.90186 A32 1.89043 -0.00000 0.00004 -0.00009 -0.00005 1.89038 A33 1.92493 0.00000 0.00003 0.00002 0.00006 1.92499 A34 1.92559 0.00000 -0.00001 0.00001 -0.00000 1.92558 A35 1.93117 -0.00001 -0.00002 -0.00005 -0.00006 1.93110 A36 1.89614 0.00000 -0.00001 0.00002 0.00001 1.89615 A37 1.89609 0.00000 0.00001 0.00001 0.00001 1.89611 A38 1.88901 0.00000 -0.00000 -0.00001 -0.00001 1.88900 A39 1.98195 0.00001 -0.00001 0.00002 0.00001 1.98196 A40 2.14387 0.00001 -0.00005 0.00002 -0.00002 2.14385 A41 2.15705 -0.00001 0.00006 -0.00004 0.00001 2.15707 A42 1.92814 0.00001 0.00002 0.00001 0.00003 1.92817 A43 2.10552 -0.00000 0.00002 -0.00003 -0.00001 2.10551 A44 2.24926 -0.00000 -0.00004 0.00002 -0.00002 2.24924 A45 1.98962 -0.00001 -0.00002 0.00000 -0.00002 1.98960 A46 2.08874 -0.00000 0.00002 -0.00003 -0.00002 2.08872 A47 2.20472 0.00001 0.00001 0.00003 0.00004 2.20476 A48 2.11522 -0.00000 0.00003 -0.00002 0.00001 2.11523 A49 2.09349 0.00000 -0.00001 0.00001 0.00000 2.09349 A50 2.07447 -0.00000 -0.00002 0.00000 -0.00001 2.07446 A51 2.10885 0.00000 0.00001 -0.00000 0.00000 2.10885 A52 2.09865 0.00001 -0.00001 0.00004 0.00004 2.09869 A53 2.07554 -0.00001 -0.00000 -0.00004 -0.00004 2.07550 A54 2.09035 0.00000 0.00001 -0.00000 0.00000 2.09035 A55 2.09906 -0.00000 -0.00000 -0.00001 -0.00001 2.09905 A56 2.09374 0.00000 -0.00001 0.00002 0.00001 2.09375 A57 2.09413 0.00000 0.00001 -0.00001 0.00000 2.09413 A58 2.09542 0.00000 0.00000 -0.00000 -0.00000 2.09542 A59 2.09363 -0.00000 -0.00001 0.00001 -0.00000 2.09362 A60 2.09008 0.00000 0.00000 -0.00001 -0.00000 2.09008 A61 2.09366 0.00000 -0.00001 0.00002 0.00001 2.09367 A62 2.09944 -0.00000 0.00001 -0.00001 -0.00000 2.09943 A63 2.10896 0.00000 0.00001 0.00000 0.00001 2.10897 A64 2.08304 0.00000 -0.00004 0.00003 -0.00000 2.08304 A65 2.09116 -0.00000 0.00003 -0.00004 -0.00001 2.09115 A66 2.10008 0.00001 0.00002 -0.00001 0.00001 2.10009 A67 2.14143 -0.00001 -0.00003 0.00003 -0.00000 2.14143 A68 2.04161 -0.00000 0.00001 -0.00002 -0.00001 2.04160 A69 2.09507 -0.00000 -0.00001 0.00000 -0.00000 2.09506 A70 2.08688 0.00000 0.00003 -0.00001 0.00003 2.08690 A71 2.10124 0.00000 -0.00002 0.00000 -0.00002 2.10122 A72 2.06961 0.00000 -0.00001 0.00001 -0.00000 2.06961 A73 2.07637 -0.00000 0.00000 -0.00002 -0.00002 2.07635 A74 2.13721 0.00000 0.00001 0.00001 0.00002 2.13723 A75 2.06190 0.00000 -0.00001 0.00000 -0.00001 2.06189 A76 2.10162 0.00000 0.00001 0.00000 0.00001 2.10163 A77 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11912 -0.00000 0.00001 -0.00002 -0.00001 2.11912 A80 2.08131 0.00000 -0.00001 0.00002 0.00001 2.08132 A81 2.08309 -0.00001 -0.00001 0.00001 -0.00000 2.08308 A82 2.05225 0.00001 0.00001 -0.00001 0.00000 2.05225 A83 2.14784 -0.00000 -0.00000 0.00001 0.00000 2.14785 A84 3.14141 0.00000 -0.00007 0.00007 0.00000 3.14142 A85 3.14217 -0.00001 -0.00003 -0.00032 -0.00035 3.14182 D1 0.00102 0.00000 -0.00002 0.00003 0.00000 0.00102 D2 3.11668 0.00000 0.00012 -0.00005 0.00007 3.11674 D3 0.00674 -0.00000 0.00005 -0.00011 -0.00006 0.00668 D4 -3.11230 -0.00000 -0.00009 0.00006 -0.00003 -3.11233 D5 1.28170 -0.00000 0.00021 -0.00030 -0.00008 1.28162 D6 -0.82117 -0.00000 0.00024 -0.00028 -0.00004 -0.82121 D7 -2.92034 -0.00001 0.00025 -0.00031 -0.00006 -2.92040 D8 0.00152 -0.00001 0.00002 -0.00015 -0.00013 0.00139 D9 3.11676 -0.00001 -0.00015 -0.00014 -0.00029 3.11647 D10 -0.00217 -0.00000 -0.00007 -0.00006 -0.00013 -0.00230 D11 -3.13240 0.00000 0.00005 0.00008 0.00013 -3.13227 D12 -3.11456 -0.00000 0.00012 -0.00007 0.00005 -3.11451 D13 0.03839 0.00000 0.00025 0.00007 0.00032 0.03871 D14 -1.55457 -0.00000 0.00015 -0.00006 0.00008 -1.55449 D15 2.58242 -0.00000 0.00018 -0.00004 0.00015 2.58257 D16 0.54389 0.00000 0.00017 0.00001 0.00018 0.54407 D17 1.55493 -0.00001 -0.00007 -0.00005 -0.00012 1.55481 D18 -0.59126 -0.00000 -0.00003 -0.00003 -0.00006 -0.59132 D19 -2.62980 -0.00000 -0.00004 0.00003 -0.00002 -2.62982 D20 -0.00043 0.00001 0.00003 0.00032 0.00035 -0.00008 D21 3.13375 -0.00000 -0.00003 -0.00004 -0.00007 3.13368 D22 -0.00081 -0.00002 -0.00008 -0.00036 -0.00043 -0.00124 D23 -3.13485 -0.00000 -0.00001 0.00001 0.00000 -3.13485 D24 0.00175 0.00001 0.00009 0.00024 0.00032 0.00207 D25 3.13148 0.00000 -0.00004 0.00009 0.00004 3.13152 D26 -0.00854 0.00000 -0.00001 0.00007 0.00005 -0.00848 D27 -3.12397 -0.00000 -0.00015 0.00015 -0.00001 -3.12398 D28 0.01405 -0.00000 0.00006 -0.00016 -0.00010 0.01395 D29 -3.14159 -0.00000 0.00005 -0.00010 -0.00005 3.14155 D30 0.92903 0.00001 0.00023 0.00001 0.00024 0.92927 D31 3.04363 0.00000 0.00016 -0.00001 0.00015 3.04378 D32 -1.12540 -0.00000 0.00022 -0.00005 0.00017 -1.12523 D33 3.05745 0.00000 0.00018 -0.00000 0.00017 3.05763 D34 -1.11114 -0.00000 0.00011 -0.00003 0.00009 -1.11105 D35 1.00302 -0.00000 0.00017 -0.00007 0.00010 1.00313 D36 -1.13891 0.00000 0.00022 -0.00003 0.00018 -1.13873 D37 0.97568 0.00000 0.00015 -0.00006 0.00009 0.97577 D38 3.08984 -0.00000 0.00021 -0.00010 0.00011 3.08995 D39 -1.05792 -0.00000 0.00008 -0.00006 0.00002 -1.05789 D40 1.07172 0.00000 0.00004 0.00005 0.00009 1.07180 D41 3.13587 -0.00000 0.00006 -0.00005 0.00001 3.13588 D42 3.11586 -0.00000 0.00011 -0.00005 0.00006 3.11592 D43 -1.03769 -0.00000 0.00007 0.00005 0.00012 -1.03757 D44 1.02646 -0.00000 0.00009 -0.00005 0.00004 1.02650 D45 1.00836 0.00000 0.00005 0.00002 0.00007 1.00843 D46 3.13799 0.00001 0.00001 0.00012 0.00013 3.13812 D47 -1.08104 0.00000 0.00003 0.00002 0.00005 -1.08098 D48 -0.01074 -0.00000 -0.00002 -0.00007 -0.00008 -0.01082 D49 -3.13937 -0.00000 0.00002 -0.00008 -0.00005 -3.13942 D50 2.07159 0.00000 -0.00000 -0.00004 -0.00004 2.07155 D51 -1.05705 0.00000 0.00004 -0.00005 -0.00001 -1.05706 D52 -2.10953 -0.00000 0.00004 -0.00008 -0.00004 -2.10958 D53 1.04502 -0.00000 0.00008 -0.00009 -0.00001 1.04500 D54 1.00841 -0.00000 0.00009 -0.00007 0.00002 1.00843 D55 3.10325 -0.00000 0.00010 -0.00003 0.00007 3.10332 D56 -1.08996 -0.00000 0.00007 -0.00007 0.00001 -1.08995 D57 -1.13128 0.00000 0.00022 -0.00017 0.00005 -1.13123 D58 0.96356 0.00000 0.00022 -0.00013 0.00010 0.96366 D59 3.05353 0.00000 0.00020 -0.00017 0.00004 3.05357 D60 3.08739 -0.00000 0.00015 -0.00009 0.00005 3.08744 D61 -1.10095 0.00000 0.00015 -0.00005 0.00010 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0.00000 -0.00001 0.00013 0.00012 3.11285 D81 -3.13353 -0.00000 -0.00001 -0.00005 -0.00006 -3.13359 D82 -0.00063 -0.00000 0.00002 -0.00010 -0.00008 -0.00071 D83 0.00700 -0.00000 0.00001 -0.00008 -0.00007 0.00693 D84 3.13990 -0.00000 0.00004 -0.00012 -0.00008 3.13981 D85 0.00638 -0.00000 -0.00001 -0.00002 -0.00003 0.00635 D86 3.13849 0.00000 -0.00002 0.00002 0.00000 3.13849 D87 -3.11675 -0.00000 -0.00001 -0.00007 -0.00008 -3.11683 D88 0.01536 -0.00000 -0.00001 -0.00004 -0.00005 0.01531 D89 3.13873 0.00000 0.00000 0.00000 0.00000 3.13873 D90 0.00065 -0.00000 0.00001 -0.00003 -0.00002 0.00064 D91 0.00659 -0.00000 0.00001 -0.00003 -0.00003 0.00656 D92 -3.13148 -0.00000 0.00002 -0.00007 -0.00005 -3.13153 D93 3.14136 -0.00000 0.00001 -0.00001 0.00000 3.14136 D94 0.00355 0.00000 -0.00001 0.00002 0.00001 0.00356 D95 -0.00376 0.00000 -0.00000 0.00003 0.00002 -0.00373 D96 -3.14157 0.00000 -0.00002 0.00005 0.00004 -3.14153 D97 -0.00013 0.00000 -0.00001 0.00003 0.00002 -0.00012 D98 -3.13299 0.00000 -0.00004 0.00007 0.00003 -3.13296 D99 3.13766 0.00000 0.00001 -0.00000 0.00001 3.13767 D100 0.00480 0.00000 -0.00002 0.00005 0.00002 0.00483 D101 -3.12905 0.00000 -0.00000 0.00004 0.00004 -3.12901 D102 0.01314 0.00000 0.00000 0.00007 0.00007 0.01321 D103 0.00031 0.00000 -0.00004 0.00005 0.00001 0.00032 D104 -3.14069 0.00000 -0.00003 0.00008 0.00005 -3.14064 D105 -0.00974 -0.00000 -0.00004 0.00003 -0.00001 -0.00975 D106 3.12954 -0.00000 0.00003 -0.00007 -0.00004 3.12950 D107 -3.13878 -0.00000 -0.00001 0.00002 0.00002 -3.13876 D108 0.00050 -0.00000 0.00007 -0.00008 -0.00001 0.00049 D109 3.14077 -0.00000 -0.00000 -0.00002 -0.00002 3.14075 D110 -0.00092 0.00000 -0.00002 0.00002 0.00000 -0.00092 D111 -0.00143 -0.00000 -0.00000 -0.00004 -0.00005 -0.00148 D112 3.14007 -0.00000 -0.00002 -0.00001 -0.00003 3.14004 D113 -3.14098 -0.00000 0.00003 -0.00003 -0.00000 -3.14099 D114 0.00053 0.00000 -0.00000 0.00003 0.00003 0.00056 D115 0.00070 -0.00000 0.00005 -0.00007 -0.00002 0.00068 D116 -3.14096 0.00000 0.00002 -0.00001 0.00001 -3.14096 D117 0.00010 0.00000 -0.00002 0.00004 0.00003 0.00013 D118 -3.14086 0.00000 -0.00002 0.00004 0.00002 -3.14084 D119 -3.14141 -0.00000 0.00001 -0.00002 -0.00001 -3.14142 D120 0.00081 0.00000 0.00001 -0.00002 -0.00002 0.00080 D121 3.13860 0.00000 0.00003 -0.00007 -0.00003 3.13857 D122 -0.00071 -0.00000 -0.00004 0.00003 -0.00001 -0.00072 D123 -0.00361 0.00000 0.00004 -0.00006 -0.00002 -0.00364 D124 3.14026 -0.00000 -0.00003 0.00004 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000057 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002336 0.000006 NO RMS Displacement 0.000402 0.000004 NO Predicted change in Energy=-3.918296D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965387 7.979056 6.698909 2 9 0 -1.993528 10.817047 2.789971 3 9 0 2.391340 9.345859 -0.041579 4 8 0 1.083925 8.428452 4.480344 5 7 0 1.110634 11.214589 5.090939 6 7 0 2.125189 10.941110 5.939311 7 7 0 2.680888 12.651578 4.566465 8 7 0 -0.489114 7.379987 6.492195 9 7 0 3.765989 4.199547 11.972508 10 6 0 3.039386 11.827535 5.584848 11 6 0 1.459490 12.232009 4.282196 12 6 0 -0.109891 10.438983 5.114119 13 6 0 -0.053164 9.196330 4.182437 14 6 0 -1.352325 8.344224 4.379469 15 6 0 -1.369166 7.119072 3.455733 16 6 0 -1.475087 7.895401 5.810030 17 6 0 -2.183553 7.277375 8.054073 18 6 0 -0.863889 7.030322 7.772028 19 6 0 2.980933 4.681583 11.262307 20 6 0 0.123743 6.433673 8.681893 21 6 0 -0.109649 6.364840 10.063849 22 6 0 0.820863 5.788901 10.913104 23 6 0 2.016221 5.273580 10.389985 24 6 0 2.265019 5.343727 9.012109 25 6 0 1.324698 5.919070 8.171704 26 6 0 0.071786 9.646079 2.730627 27 6 0 1.188374 9.285133 1.974507 28 6 0 1.302994 9.709866 0.659513 29 6 0 0.339021 10.493454 0.044103 30 6 0 -0.779570 10.860658 0.785640 31 6 0 -0.892055 10.436128 2.099896 32 1 0 3.996873 11.884458 6.085424 33 1 0 0.801552 12.632695 3.523744 34 1 0 0.898960 7.980881 5.329946 35 1 0 -2.210830 8.978908 4.143708 36 1 0 -2.733722 7.069532 8.960615 37 1 0 -1.018965 6.779908 10.485898 38 1 0 0.632378 5.743120 11.980260 39 1 0 3.189285 4.945217 8.607559 40 1 0 1.512534 5.966601 7.104961 41 1 0 1.961119 8.672486 2.421587 42 1 0 0.462124 10.806508 -0.986557 43 1 0 -1.566181 11.471828 0.357042 44 1 0 -0.941901 11.087751 4.836004 45 1 0 -0.252068 10.115040 6.146465 46 1 0 -0.489371 6.496881 3.635494 47 1 0 -2.264459 6.518974 3.637241 48 1 0 -1.370797 7.427055 2.407336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927322 0.000000 3 F 8.717618 5.423019 0.000000 4 O 4.639064 4.246583 4.795702 0.000000 5 N 5.446852 3.884368 5.610267 2.852385 0.000000 6 N 5.938410 5.186287 6.195701 3.086465 1.350499 7 N 7.632837 5.326501 5.678530 4.515806 2.192192 8 N 2.556080 5.270969 7.406205 2.760666 4.384848 9 N 9.349169 12.699698 13.142012 9.011638 10.179279 10 C 7.218672 5.844882 6.183475 4.074005 2.083202 11 C 6.596033 4.018979 5.281405 3.827186 1.345700 12 C 4.088601 3.015409 5.833721 2.422623 1.446300 13 C 4.036760 2.886295 4.882650 1.404050 2.500634 14 C 2.848705 3.008737 5.879112 2.439792 3.848551 15 C 3.715601 3.808949 5.597426 2.963437 5.059305 16 C 1.737268 4.233858 7.162012 2.932704 4.268496 17 C 1.714670 6.346350 9.526167 4.977241 5.927351 18 C 2.543221 6.358952 8.775573 4.072337 5.347437 19 C 8.188813 11.583163 12.242587 7.977010 9.179541 20 C 3.982858 7.642745 9.472158 4.749116 6.060203 21 C 4.699336 8.733868 10.828716 6.071132 7.052588 22 C 6.073871 9.959334 11.624260 6.958220 7.963647 23 C 6.764619 10.225866 11.204540 6.763597 8.012214 24 C 6.297063 9.317052 9.899610 5.607798 7.153684 25 C 4.981717 7.997741 8.963182 4.470023 6.130209 26 C 5.267888 2.374912 3.627064 2.359778 3.018361 27 C 6.424916 3.624395 2.348493 2.650289 3.666196 28 C 7.595334 4.078206 1.344815 4.035935 4.683880 29 C 7.843963 3.617359 2.352941 4.949683 5.156159 30 C 6.931679 2.343701 3.610205 4.799904 4.715266 31 C 5.611312 1.354454 4.068819 3.688061 3.682811 32 H 8.006347 6.919847 6.823664 4.796407 3.125396 33 H 6.777009 3.412839 5.103160 4.320934 2.136037 34 H 4.099664 4.781401 5.739655 0.977934 3.249430 35 H 2.845718 2.293159 6.231473 3.357341 4.114322 36 H 2.448717 7.257314 10.606009 6.041020 6.850910 37 H 4.423551 8.745031 11.359668 6.573167 7.301177 38 H 6.770229 10.821346 12.672738 7.978949 8.810701 39 H 7.122297 9.756243 9.737040 5.796496 7.482809 40 H 4.926117 7.378241 7.953912 3.623952 5.635529 41 H 6.561006 4.513766 2.589538 2.251112 3.782995 42 H 8.877427 4.504720 2.597759 5.994064 6.125606 43 H 7.374043 2.555486 4.510057 5.769474 5.444382 44 H 4.150770 2.316344 6.159180 3.361895 2.072192 45 H 3.497102 3.845978 6.772823 2.721289 2.044530 46 H 4.208565 4.652014 5.471383 2.630589 5.189904 47 H 3.463662 4.389157 6.572781 3.945707 5.962658 48 H 4.611401 3.467888 4.881871 3.365385 5.263519 6 7 8 9 10 6 N 0.000000 7 N 2.262567 0.000000 8 N 4.452175 6.445698 0.000000 9 N 9.194583 11.289984 7.632491 0.000000 10 C 1.321798 1.358186 5.749285 9.975789 0.000000 11 C 2.203544 1.322369 5.676555 11.356993 2.087240 12 C 2.434883 3.603325 3.376442 10.049403 3.473846 13 C 3.297891 4.422811 2.970545 10.011942 4.295796 14 C 4.611943 5.903818 2.477599 10.051354 5.733543 15 C 5.743401 6.945883 3.172171 10.364791 6.792502 16 C 4.717526 6.437376 1.305046 8.894063 5.991065 17 C 6.038248 8.044145 2.306754 7.760425 7.353919 18 C 5.252400 7.378320 1.378657 6.862440 6.559922 19 C 8.261251 10.413700 6.486646 1.163209 9.126971 20 C 5.643096 7.882771 2.462900 5.393090 6.869237 21 C 6.553515 8.805192 3.732456 4.832395 7.734269 22 C 7.279089 9.530785 4.877707 3.510292 8.353279 23 C 7.207029 9.422846 5.089835 2.592222 8.190882 24 C 6.386888 8.563958 4.252242 3.510844 7.374655 25 C 5.553851 7.756525 2.871401 4.833505 6.673976 26 C 4.023584 4.383006 4.427096 11.345669 4.659611 27 C 4.397676 4.503199 5.181993 11.509444 4.787966 28 C 5.483452 5.080999 6.531476 12.822395 5.635469 29 C 6.176105 5.531149 7.208147 13.915611 6.306473 30 C 5.916454 5.429255 6.690606 13.790523 6.208999 31 C 4.909162 4.874229 5.366064 12.572222 5.434807 32 H 2.101060 2.151168 6.370227 9.683435 1.081942 33 H 3.232405 2.149310 6.169964 12.299898 3.147115 34 H 3.261582 5.057033 1.907524 8.163454 4.409438 35 H 5.086796 6.131569 3.322085 10.947820 6.144618 36 H 6.908431 8.932290 3.350783 7.717160 8.207508 37 H 6.919015 9.121684 4.073144 5.635960 8.122134 38 H 8.108060 10.338643 5.835746 3.493163 9.149595 39 H 6.648502 8.716474 4.892186 3.494495 7.518348 40 H 5.145855 7.245546 2.525814 5.647438 6.244403 41 H 4.189028 4.577308 4.923825 10.699759 4.596000 42 H 7.124013 6.258055 8.281162 14.916596 7.132190 43 H 6.713390 6.094970 7.452741 14.705005 6.976226 44 H 3.262795 3.955099 4.086013 10.979129 4.118094 45 H 2.525204 4.187202 2.766991 9.223915 3.752562 46 H 5.647537 6.985524 2.990087 9.638031 6.683411 47 H 6.642577 7.932765 3.470440 10.546218 7.752726 48 H 6.086489 6.955115 4.179193 11.326778 6.993605 11 12 13 14 15 11 C 0.000000 12 C 2.523885 0.000000 13 C 3.393143 1.554167 0.000000 14 C 4.799024 2.543888 1.566117 0.000000 15 C 5.901395 3.918907 2.564169 1.534462 0.000000 16 C 5.454557 2.969489 2.522567 1.504332 2.481254 17 C 7.214376 4.789485 4.817729 3.915587 4.672582 18 C 6.680911 4.387706 4.270133 3.670744 4.346675 19 C 10.394502 8.972238 8.928228 8.919950 9.263223 20 C 7.400152 5.368994 5.282866 4.933541 5.478256 21 C 8.385308 6.410808 6.527751 6.146086 6.769228 22 C 9.267709 7.491180 7.594497 7.344440 7.885300 23 C 9.275493 7.683521 7.629153 7.543358 7.934137 24 C 8.394604 6.840771 6.598655 6.599205 6.872587 25 C 7.416175 5.642383 5.343519 5.237258 5.562130 26 C 3.319657 2.518479 1.525004 2.538030 2.997980 27 C 3.752733 3.588039 2.534611 3.622747 3.664268 28 C 4.416959 4.729839 3.809708 4.770092 4.655266 29 C 4.715873 5.090143 4.354555 5.125938 5.093484 30 C 4.372630 4.400229 3.851737 4.424488 4.634273 31 C 3.676599 3.114053 2.564724 3.127996 3.615078 32 H 3.132209 4.460755 5.220171 6.637578 7.643203 33 H 1.081056 2.858740 3.601807 4.874672 5.925933 34 H 4.414075 2.665825 1.923703 2.470567 3.065906 35 H 4.906434 2.736323 2.168939 1.093361 2.154229 36 H 8.131532 5.747453 5.877044 4.951767 5.671701 37 H 8.622881 6.562869 6.819494 6.312424 7.047049 38 H 10.101979 8.351406 8.555739 8.275071 8.863801 39 H 8.648601 7.298640 6.940255 7.075041 7.214321 40 H 6.872129 5.157316 4.628575 4.613980 4.790537 41 H 4.047678 3.828750 2.726232 3.862638 3.817506 42 H 5.548563 6.138447 5.438446 6.176513 6.056794 43 H 5.013920 5.081077 4.701144 5.099761 5.346699 44 H 2.717114 1.091096 2.189629 2.811371 4.223520 45 H 3.299468 1.091279 2.177383 2.732879 4.178968 46 H 6.091632 4.227352 2.788628 2.170453 1.092462 47 H 6.850002 4.710605 3.515010 2.171274 1.092983 48 H 5.883299 4.241258 2.831514 2.175052 1.092700 16 17 18 19 20 16 C 0.000000 17 C 2.433025 0.000000 18 C 2.229655 1.371895 0.000000 19 C 7.740289 6.610811 5.699235 0.000000 20 C 3.597291 2.535667 1.469442 4.229881 0.000000 21 C 4.722501 3.028696 2.502836 3.717708 1.403215 22 C 5.979138 4.406373 3.774371 2.452346 2.424873 23 C 6.327651 5.206705 4.270231 1.429012 2.800869 24 C 5.545515 4.944352 3.764634 2.452419 2.425301 25 C 4.161993 3.763862 2.486873 3.718375 1.402641 26 C 3.865283 6.247911 5.756162 10.290720 6.763122 27 C 4.872024 7.236166 6.550359 10.519941 7.365683 28 C 6.126814 8.529511 7.903367 11.854044 8.745436 29 C 6.579269 8.992562 8.553427 12.907581 9.546706 30 C 5.875456 8.224427 7.967948 12.731178 9.097526 31 C 4.534348 6.862792 6.616146 11.491936 7.770081 32 H 6.777224 7.956033 7.073491 8.928250 7.173133 33 H 5.731679 7.623266 7.225524 11.307309 8.092824 34 H 2.423610 4.173449 3.158317 7.100204 3.772315 35 H 2.119418 4.264612 4.333122 9.802850 5.702944 36 H 3.491763 1.080603 2.215977 6.607373 2.940597 37 H 4.828677 2.741808 2.729807 4.583117 2.163353 38 H 6.866255 5.069354 4.648109 2.675449 3.408049 39 H 6.187578 5.883255 4.634004 2.675930 3.408603 40 H 3.784573 4.034848 2.687725 4.592493 2.152582 41 H 4.888039 7.130887 6.269338 9.753238 6.897801 42 H 7.643359 10.059194 9.629679 13.924575 10.616738 43 H 6.521826 8.787427 8.671921 13.627490 9.876335 44 H 3.379958 5.139712 5.008898 9.885595 6.130816 45 H 2.556514 3.927079 3.540094 8.133055 4.485766 46 H 2.766966 4.796172 4.187570 8.573599 5.083901 47 H 2.690477 4.482201 4.395399 9.435665 5.582051 48 H 3.436357 5.706892 5.403172 10.241371 6.526141 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.411749 1.402886 0.000000 24 C 2.790677 2.428487 1.401915 0.000000 25 C 2.415838 2.790352 2.411562 1.386182 0.000000 26 C 8.035894 9.076997 9.031353 7.923226 6.713100 27 C 8.697725 9.605062 9.359389 8.137670 7.053667 28 C 10.080987 10.988291 10.717809 9.473886 8.414489 29 C 10.846293 11.853277 11.708859 10.519234 9.378404 30 C 10.331812 11.438952 11.457545 10.362472 9.132425 31 C 8.978423 10.109571 10.189972 9.147586 7.885725 32 H 7.947173 8.399365 8.133629 7.371971 6.861409 33 H 9.104354 10.071769 10.137912 9.240830 8.182297 34 H 5.102815 5.998544 5.846516 4.730647 3.536653 35 H 6.804145 8.074158 8.403178 7.546462 6.171493 36 H 2.932487 4.252917 5.275462 5.288522 4.291471 37 H 1.085017 2.132971 3.389775 3.875464 3.404305 38 H 2.147038 1.084640 2.159736 3.411004 3.874966 39 H 3.875446 3.411271 2.158923 1.084776 2.148265 40 H 3.397807 3.874525 3.394903 2.142760 1.084197 41 H 8.247271 9.039973 8.663196 7.389720 6.407042 42 H 11.923373 12.919250 12.745754 11.535412 10.416566 43 H 11.064580 12.223915 12.325252 11.275722 10.012955 44 H 7.094286 8.253260 8.567484 7.792176 6.555886 45 H 5.424959 6.525910 6.825858 6.108442 4.918735 46 H 6.440914 7.428429 7.307367 6.150156 4.919545 47 H 6.779989 7.936649 8.091649 7.126470 5.814060 48 H 7.832049 8.935044 8.934877 7.821920 6.539698 26 27 28 29 30 26 C 0.000000 27 C 1.395983 0.000000 28 C 2.410282 1.386631 0.000000 29 C 2.829642 2.430618 1.386357 0.000000 30 C 2.446014 2.787201 2.382710 1.391389 0.000000 31 C 1.396777 2.380902 2.724042 2.396898 1.385694 32 H 5.627727 5.616386 6.436330 7.198079 7.207655 33 H 3.175132 3.708899 4.122887 4.110740 3.624537 34 H 3.195866 3.611620 4.996556 5.879345 5.635716 35 H 2.766270 4.043982 5.002088 5.059877 4.106837 36 H 7.302206 8.312486 9.600768 10.033404 9.220714 37 H 8.339599 9.142881 10.513515 11.165377 10.526388 38 H 10.055002 10.628738 12.014329 12.850042 12.389605 39 H 8.145872 8.175322 9.456818 10.594325 10.579540 40 H 5.894838 6.118765 7.456523 8.469076 8.315008 41 H 2.147783 1.082752 2.148067 3.405813 3.869858 42 H 3.913620 3.407334 2.149240 1.084167 2.164584 43 H 3.413239 3.871098 3.380558 2.164473 1.084427 44 H 2.745649 3.996957 4.937732 4.995625 4.059971 45 H 3.463055 4.490974 5.717432 6.142590 5.438074 46 H 3.324324 3.653499 4.732051 5.436628 5.220003 47 H 4.007340 4.726349 5.636965 5.956949 5.402476 48 H 2.666389 3.192044 3.926228 4.232157 3.843055 31 32 33 34 35 31 C 0.000000 32 H 6.471762 0.000000 33 H 3.117779 4.163189 0.000000 34 H 4.434996 5.040409 4.991114 0.000000 35 H 2.835458 7.123767 4.775872 3.474768 0.000000 36 H 7.860990 8.760773 8.544385 5.216196 5.207852 37 H 9.149267 8.401145 9.275828 5.630686 6.817589 38 H 11.043994 9.153411 10.909057 7.021775 8.942354 39 H 9.442304 7.427410 9.520702 5.020318 8.084422 40 H 7.128070 6.498648 7.600488 2.753993 5.630848 41 H 3.369647 5.280602 4.271135 3.172546 4.523799 42 H 3.390749 7.979307 4.877805 6.933484 6.066666 43 H 2.136507 7.995761 4.120894 6.556936 4.579199 44 H 2.813073 5.156286 2.673669 3.644913 2.556692 45 H 4.109428 4.603049 3.785151 2.558555 3.023009 46 H 4.247102 7.426609 6.271138 2.645919 3.063031 47 H 4.426174 8.601528 6.840386 3.874228 2.512103 48 H 3.062390 7.887246 5.750143 3.741679 2.475660 36 37 38 39 40 36 H 0.000000 37 H 2.313172 0.000000 38 H 4.712564 2.456619 0.000000 39 H 6.302331 4.960204 4.306917 0.000000 40 H 4.763465 4.301243 4.959149 2.472351 0.000000 41 H 8.207916 8.803174 10.085384 7.325788 5.427433 42 H 11.096155 12.248444 13.921395 11.568890 9.486871 43 H 9.734723 11.176193 13.143476 11.544789 9.236906 44 H 6.030682 7.105263 9.060013 8.307951 6.115439 45 H 4.832512 5.526475 7.343643 6.680342 4.608913 46 H 5.807061 6.876672 8.453496 6.376645 4.040547 47 H 5.372302 6.965878 8.865640 7.544806 5.157118 48 H 6.703048 8.112075 9.924173 8.086818 5.702122 41 42 43 44 45 41 H 0.000000 42 H 4.291443 0.000000 43 H 4.953838 2.522287 0.000000 44 H 4.482236 5.996049 4.538539 0.000000 45 H 4.566604 7.201958 6.089761 1.771820 0.000000 46 H 3.494528 6.390742 6.054574 4.766770 4.410483 47 H 4.896013 6.869987 5.981477 4.905091 4.824688 48 H 3.557101 5.128237 4.538950 4.413963 4.738977 46 47 48 46 H 0.000000 47 H 1.775226 0.000000 48 H 1.774967 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722029 0.0655512 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1439857861 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000547 -0.000006 0.000142 Rot= 1.000000 0.000004 -0.000007 0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2613 448. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979298 A.U. after 6 cycles NFock= 6 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 0.000008789 -0.000003809 0.000003636 2 9 0.000001958 -0.000004413 0.000002479 3 9 -0.000001419 0.000000672 -0.000000878 4 8 0.000010724 0.000003652 -0.000022575 5 7 0.000003834 -0.000002463 0.000005872 6 7 0.000007717 -0.000018769 -0.000004720 7 7 0.000008302 -0.000016185 -0.000020971 8 7 -0.000000235 -0.000004277 -0.000002560 9 7 -0.000007204 -0.000005084 -0.000006076 10 6 -0.000021695 0.000018878 0.000014155 11 6 -0.000000711 0.000009555 0.000008656 12 6 0.000003349 0.000003472 -0.000005156 13 6 0.000004160 -0.000000169 0.000005933 14 6 0.000006643 -0.000002904 -0.000002102 15 6 -0.000005381 0.000002964 0.000002826 16 6 -0.000018328 0.000002780 -0.000000394 17 6 -0.000000778 0.000007326 -0.000005051 18 6 0.000002858 -0.000004748 0.000011207 19 6 0.000009587 0.000006794 0.000006403 20 6 0.000001544 0.000002389 -0.000008803 21 6 0.000000412 -0.000004463 0.000001749 22 6 -0.000005140 0.000002351 -0.000003650 23 6 0.000000649 -0.000008158 -0.000002395 24 6 -0.000005571 0.000000311 -0.000002122 25 6 0.000002362 0.000004228 0.000001801 26 6 0.000002016 0.000000530 -0.000000153 27 6 0.000001684 -0.000002142 0.000001966 28 6 -0.000001644 0.000002957 -0.000003045 29 6 0.000004608 -0.000001454 -0.000001529 30 6 -0.000000091 -0.000000449 0.000006873 31 6 -0.000005306 0.000008901 -0.000001781 32 1 0.000000263 -0.000001951 -0.000000748 33 1 0.000002334 0.000000802 -0.000000541 34 1 -0.000006412 -0.000003824 0.000016520 35 1 -0.000001816 0.000008319 -0.000001658 36 1 -0.000002672 0.000001353 -0.000001095 37 1 0.000001013 -0.000003037 0.000002531 38 1 -0.000000607 -0.000001777 0.000000785 39 1 0.000000868 -0.000001804 -0.000001712 40 1 0.000001880 -0.000003652 0.000000829 41 1 -0.000001972 0.000000677 0.000002150 42 1 0.000000117 0.000000659 0.000000841 43 1 -0.000000350 0.000001306 0.000000724 44 1 -0.000002117 0.000001491 0.000002772 45 1 0.000000417 -0.000000980 0.000000584 46 1 0.000001032 0.000002214 0.000000790 47 1 0.000000821 0.000001141 -0.000000724 48 1 -0.000000493 0.000000787 -0.000001641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022575 RMS 0.000006097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017361 RMS 0.000003424 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= -3.30D-08 DEPred=-3.92D-08 R= 8.43D-01 Trust test= 8.43D-01 RLast= 2.13D-03 DXMaxT set to 7.55D-02 ITU= 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00160 0.00311 0.00331 0.00510 0.00771 Eigenvalues --- 0.00869 0.00947 0.01302 0.01581 0.01617 Eigenvalues --- 0.01792 0.01874 0.02039 0.02067 0.02083 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 0.02282 Eigenvalues --- 0.02475 0.02478 0.02509 0.03072 0.04248 Eigenvalues --- 0.04587 0.04835 0.05168 0.05403 0.05546 Eigenvalues --- 0.05594 0.05934 0.06018 0.06444 0.06891 Eigenvalues --- 0.07104 0.08352 0.08527 0.09617 0.12704 Eigenvalues --- 0.15580 0.15702 0.15854 0.15986 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16006 Eigenvalues --- 0.16018 0.16033 0.16342 0.16893 0.18249 Eigenvalues --- 0.18952 0.19291 0.20930 0.22034 0.22328 Eigenvalues --- 0.22434 0.22891 0.23321 0.23453 0.23811 Eigenvalues --- 0.23961 0.24504 0.24687 0.24964 0.24987 Eigenvalues --- 0.25036 0.25169 0.25273 0.25821 0.26847 Eigenvalues --- 0.27535 0.28155 0.29166 0.29834 0.30598 Eigenvalues --- 0.31084 0.33066 0.33795 0.34463 0.34532 Eigenvalues --- 0.34539 0.34593 0.34723 0.34823 0.35322 Eigenvalues --- 0.35414 0.35448 0.35479 0.35491 0.35512 Eigenvalues --- 0.35675 0.35823 0.35888 0.35997 0.36293 Eigenvalues --- 0.39463 0.39894 0.40969 0.41625 0.42350 Eigenvalues --- 0.42920 0.43526 0.45362 0.46318 0.46438 Eigenvalues --- 0.46625 0.46762 0.46888 0.47368 0.47635 Eigenvalues --- 0.47825 0.48048 0.49862 0.51187 0.52118 Eigenvalues --- 0.52365 0.53875 0.54328 0.56728 0.59598 Eigenvalues --- 0.62990 0.66987 1.25922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.80675933D-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: 1.52024 -0.34549 -0.17908 -0.07626 0.06305 RFO-DIIS coefs: 0.01754 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00041574 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00001 0.00002 0.00000 0.00002 3.28298 R2 3.24026 -0.00000 -0.00002 0.00000 -0.00002 3.24023 R3 2.55955 -0.00000 -0.00002 0.00001 -0.00002 2.55953 R4 2.54133 -0.00000 0.00004 -0.00002 0.00002 2.54135 R5 2.65327 0.00000 0.00006 -0.00003 0.00002 2.65330 R6 1.84803 0.00002 0.00009 -0.00004 0.00004 1.84807 R7 2.55207 -0.00000 0.00004 -0.00002 0.00002 2.55209 R8 2.54300 0.00000 -0.00005 0.00003 -0.00002 2.54299 R9 2.73311 -0.00001 0.00002 -0.00003 -0.00001 2.73310 R10 2.49784 -0.00000 -0.00001 -0.00000 -0.00001 2.49783 R11 2.56660 0.00000 0.00000 0.00000 0.00001 2.56661 R12 2.49892 -0.00001 0.00004 -0.00004 -0.00000 2.49892 R13 2.46618 0.00000 -0.00003 0.00001 -0.00002 2.46616 R14 2.60528 0.00000 0.00001 0.00001 0.00002 2.60530 R15 2.19815 -0.00001 -0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00001 -0.00001 -0.00000 2.04457 R17 2.04290 0.00000 0.00001 -0.00000 0.00000 2.04290 R18 2.93695 -0.00001 -0.00003 -0.00001 -0.00004 2.93692 R19 2.06187 0.00000 0.00001 0.00000 0.00001 2.06188 R20 2.06222 0.00000 0.00001 -0.00001 0.00000 2.06222 R21 2.95953 -0.00000 0.00005 -0.00003 0.00002 2.95955 R22 2.88184 -0.00000 -0.00003 -0.00001 -0.00004 2.88180 R23 2.89971 -0.00000 -0.00001 -0.00001 -0.00003 2.89968 R24 2.84278 0.00000 -0.00002 0.00002 -0.00000 2.84278 R25 2.06615 0.00001 -0.00000 0.00001 0.00001 2.06616 R26 2.06445 0.00000 -0.00001 0.00001 -0.00000 2.06445 R27 2.06544 -0.00000 0.00002 -0.00001 0.00000 2.06544 R28 2.06490 0.00000 -0.00001 0.00001 0.00000 2.06490 R29 2.59251 0.00000 -0.00000 0.00000 0.00000 2.59251 R30 2.04204 0.00000 -0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 -0.00002 0.00001 -0.00001 2.77683 R32 2.70044 0.00000 0.00002 -0.00001 0.00001 2.70045 R33 2.65169 0.00000 -0.00003 0.00002 -0.00000 2.65169 R34 2.65061 0.00000 -0.00003 0.00003 -0.00000 2.65060 R35 2.61766 -0.00000 0.00002 -0.00002 0.00000 2.61766 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65107 0.00000 -0.00004 0.00003 -0.00001 2.65106 R38 2.04967 0.00000 -0.00001 0.00001 0.00000 2.04967 R39 2.64924 -0.00000 -0.00001 0.00001 -0.00000 2.64923 R40 2.61950 -0.00000 0.00001 -0.00001 -0.00000 2.61950 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 2.63803 -0.00000 0.00000 -0.00000 0.00000 2.63803 R44 2.63953 -0.00000 0.00002 -0.00002 -0.00000 2.63953 R45 2.62035 0.00000 -0.00002 0.00001 -0.00001 2.62035 R46 2.04611 -0.00000 -0.00000 0.00000 -0.00000 2.04610 R47 2.61984 -0.00000 -0.00001 0.00001 -0.00000 2.61983 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 2.61858 -0.00000 0.00002 -0.00001 0.00000 2.61859 R51 2.04927 0.00000 0.00000 -0.00000 0.00000 2.04927 A1 1.56432 0.00000 -0.00002 0.00002 -0.00000 1.56432 A2 1.85611 -0.00001 0.00004 -0.00010 -0.00006 1.85605 A3 1.91334 0.00001 -0.00003 0.00005 0.00002 1.91336 A4 2.11216 0.00000 0.00003 -0.00005 -0.00002 2.11215 A5 2.25732 -0.00001 -0.00001 -0.00000 -0.00001 2.25731 A6 1.78782 -0.00001 0.00005 -0.00008 -0.00003 1.78779 A7 1.78491 -0.00000 0.00002 -0.00004 -0.00002 1.78489 A8 1.96063 0.00000 0.00002 0.00000 0.00002 1.96065 A9 2.01020 0.00001 -0.00005 0.00008 0.00003 2.01023 A10 2.12150 -0.00000 0.00005 -0.00005 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00003 -0.00003 2.15144 A12 1.92851 -0.00000 0.00001 -0.00001 0.00000 1.92851 A13 2.14610 0.00000 -0.00002 0.00002 0.00000 2.14610 A14 2.20851 -0.00000 0.00001 -0.00001 -0.00001 2.20850 A15 1.96966 -0.00001 0.00004 -0.00006 -0.00002 1.96964 A16 1.89711 0.00000 -0.00006 0.00004 -0.00001 1.89710 A17 1.85907 0.00000 -0.00004 0.00003 -0.00001 1.85906 A18 1.92885 0.00000 -0.00003 0.00002 -0.00001 1.92884 A19 1.91188 0.00000 0.00007 -0.00002 0.00005 1.91192 A20 1.89472 -0.00000 0.00002 -0.00001 0.00000 1.89472 A21 1.91734 0.00000 -0.00002 0.00006 0.00003 1.91737 A22 1.92576 0.00000 -0.00004 0.00002 -0.00001 1.92575 A23 1.87227 -0.00000 0.00003 -0.00003 -0.00000 1.87227 A24 1.90639 -0.00000 -0.00001 -0.00000 -0.00001 1.90638 A25 1.91547 -0.00000 0.00000 -0.00002 -0.00002 1.91545 A26 1.92645 -0.00000 0.00003 -0.00002 0.00001 1.92646 A27 1.94742 -0.00000 0.00004 -0.00006 -0.00002 1.94740 A28 1.92801 0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88430 -0.00000 -0.00004 0.00002 -0.00002 1.88428 A30 1.91066 -0.00000 0.00003 -0.00000 0.00003 1.91069 A31 1.90186 0.00000 0.00001 0.00000 0.00001 1.90187 A32 1.89038 0.00000 -0.00005 0.00005 -0.00000 1.89038 A33 1.92499 -0.00000 0.00005 -0.00004 0.00000 1.92499 A34 1.92558 0.00000 0.00001 0.00000 0.00001 1.92559 A35 1.93110 0.00000 -0.00005 0.00003 -0.00002 1.93108 A36 1.89615 0.00000 0.00000 0.00000 0.00001 1.89616 A37 1.89611 0.00000 0.00001 -0.00000 0.00001 1.89611 A38 1.88900 -0.00000 -0.00001 0.00001 -0.00000 1.88900 A39 1.98196 -0.00000 0.00000 -0.00001 -0.00001 1.98195 A40 2.14385 0.00001 -0.00003 0.00001 -0.00002 2.14383 A41 2.15707 -0.00001 0.00003 0.00000 0.00003 2.15710 A42 1.92817 0.00000 0.00004 -0.00001 0.00002 1.92819 A43 2.10551 -0.00000 -0.00001 -0.00000 -0.00002 2.10549 A44 2.24924 0.00000 -0.00002 0.00002 -0.00001 2.24924 A45 1.98960 -0.00001 -0.00004 0.00001 -0.00003 1.98957 A46 2.08872 -0.00000 0.00000 -0.00001 -0.00001 2.08872 A47 2.20476 0.00001 0.00004 0.00000 0.00004 2.20480 A48 2.11523 -0.00000 0.00001 -0.00000 0.00001 2.11524 A49 2.09349 0.00000 0.00001 -0.00000 0.00001 2.09351 A50 2.07446 -0.00000 -0.00002 0.00000 -0.00002 2.07444 A51 2.10885 0.00000 0.00001 -0.00000 0.00001 2.10886 A52 2.09869 0.00000 0.00001 0.00002 0.00002 2.09871 A53 2.07550 -0.00000 -0.00002 -0.00001 -0.00003 2.07546 A54 2.09035 0.00000 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D79 -0.01008 0.00000 0.00007 -0.00002 0.00005 -0.01003 D80 3.11285 0.00000 0.00008 -0.00000 0.00008 3.11293 D81 -3.13359 -0.00000 -0.00004 0.00000 -0.00004 -3.13363 D82 -0.00071 -0.00000 -0.00006 0.00000 -0.00005 -0.00076 D83 0.00693 -0.00000 -0.00006 0.00001 -0.00005 0.00689 D84 3.13981 -0.00000 -0.00007 0.00001 -0.00006 3.13975 D85 0.00635 -0.00000 -0.00003 0.00001 -0.00002 0.00633 D86 3.13849 0.00000 -0.00002 0.00001 -0.00000 3.13849 D87 -3.11683 -0.00000 -0.00004 -0.00000 -0.00005 -3.11687 D88 0.01531 -0.00000 -0.00003 -0.00000 -0.00003 0.01528 D89 3.13873 -0.00000 -0.00001 -0.00001 -0.00002 3.13871 D90 0.00064 -0.00000 -0.00002 -0.00000 -0.00002 0.00061 D91 0.00656 -0.00000 -0.00003 -0.00001 -0.00004 0.00653 D92 -3.13153 -0.00000 -0.00003 -0.00000 -0.00004 -3.13157 D93 3.14136 0.00000 0.00002 0.00001 0.00003 3.14139 D94 0.00356 0.00000 0.00002 -0.00000 0.00002 0.00358 D95 -0.00373 0.00000 0.00003 -0.00000 0.00003 -0.00370 D96 -3.14153 0.00000 0.00003 -0.00001 0.00002 -3.14151 D97 -0.00012 -0.00000 0.00001 -0.00000 0.00001 -0.00011 D98 -3.13296 0.00000 0.00002 -0.00001 0.00002 -3.13294 D99 3.13767 0.00000 0.00001 0.00000 0.00001 3.13768 D100 0.00483 0.00000 0.00002 0.00000 0.00003 0.00485 D101 -3.12901 0.00000 0.00007 -0.00004 0.00003 -3.12898 D102 0.01321 -0.00000 0.00010 -0.00006 0.00004 0.01325 D103 0.00032 0.00000 -0.00004 0.00003 -0.00001 0.00031 D104 -3.14064 -0.00000 -0.00002 0.00002 -0.00000 -3.14065 D105 -0.00975 -0.00000 -0.00006 -0.00001 -0.00007 -0.00981 D106 3.12950 0.00000 -0.00006 0.00003 -0.00003 3.12948 D107 -3.13876 -0.00000 0.00006 -0.00008 -0.00002 -3.13879 D108 0.00049 -0.00000 0.00005 -0.00004 0.00001 0.00050 D109 3.14075 0.00000 -0.00000 0.00001 0.00001 3.14075 D110 -0.00092 -0.00000 0.00001 -0.00000 0.00001 -0.00091 D111 -0.00148 0.00000 -0.00003 0.00002 -0.00000 -0.00148 D112 3.14004 0.00000 -0.00001 0.00001 -0.00000 3.14004 D113 -3.14099 -0.00000 0.00002 -0.00002 -0.00000 -3.14099 D114 0.00056 -0.00000 0.00002 -0.00001 0.00001 0.00057 D115 0.00068 -0.00000 0.00001 -0.00001 -0.00000 0.00068 D116 -3.14096 0.00000 0.00001 0.00000 0.00001 -3.14095 D117 0.00013 0.00000 0.00001 0.00000 0.00001 0.00014 D118 -3.14084 0.00000 -0.00001 0.00003 0.00002 -3.14082 D119 -3.14142 -0.00000 0.00001 -0.00001 -0.00001 -3.14142 D120 0.00080 0.00000 -0.00001 0.00001 0.00000 0.00080 D121 3.13857 0.00000 -0.00004 0.00007 0.00003 3.13859 D122 -0.00072 -0.00000 -0.00004 0.00003 -0.00001 -0.00074 D123 -0.00364 0.00000 -0.00002 0.00004 0.00002 -0.00362 D124 3.14026 -0.00000 -0.00002 -0.00000 -0.00002 3.14024 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002365 0.000006 NO RMS Displacement 0.000416 0.000004 NO Predicted change in Energy=-1.879984D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965419 7.979138 6.698965 2 9 0 -1.993451 10.817085 2.790196 3 9 0 2.391303 9.345951 -0.041563 4 8 0 1.083910 8.428255 4.480314 5 7 0 1.110716 11.214518 5.090799 6 7 0 2.125362 10.941163 5.939115 7 7 0 2.681022 12.651213 4.565698 8 7 0 -0.489192 7.379918 6.492242 9 7 0 3.765975 4.199636 11.972612 10 6 0 3.039515 11.827511 5.584363 11 6 0 1.459552 12.231660 4.281714 12 6 0 -0.109770 10.438863 5.114191 13 6 0 -0.053134 9.196252 4.182478 14 6 0 -1.352356 8.344226 4.379517 15 6 0 -1.369292 7.119133 3.455729 16 6 0 -1.475120 7.895382 5.810071 17 6 0 -2.183613 7.277457 8.054130 18 6 0 -0.863961 7.030309 7.772103 19 6 0 2.980972 4.681751 11.262411 20 6 0 0.123669 6.433664 8.681962 21 6 0 -0.110026 6.364176 10.063833 22 6 0 0.820518 5.788293 10.913091 23 6 0 2.016212 5.273666 10.390077 24 6 0 2.265294 5.344427 9.012285 25 6 0 1.324944 5.919713 8.171876 26 6 0 0.071810 9.646060 2.730709 27 6 0 1.188374 9.285120 1.974548 28 6 0 1.302983 9.709953 0.659589 29 6 0 0.339042 10.493636 0.044253 30 6 0 -0.779522 10.860832 0.785840 31 6 0 -0.892007 10.436210 2.100069 32 1 0 3.997061 11.884530 6.084814 33 1 0 0.801556 12.632168 3.523215 34 1 0 0.898903 7.980723 5.329952 35 1 0 -2.210814 8.978999 4.143794 36 1 0 -2.733789 7.069712 8.960692 37 1 0 -1.019623 6.778656 10.485851 38 1 0 0.631781 5.742012 11.980181 39 1 0 3.189813 4.946436 8.607801 40 1 0 1.513018 5.967690 7.105195 41 1 0 1.961098 8.672399 2.421561 42 1 0 0.462138 10.806758 -0.986386 43 1 0 -1.566119 11.472061 0.357298 44 1 0 -0.941848 11.087609 4.836203 45 1 0 -0.251760 10.114934 6.146568 46 1 0 -0.489525 6.496889 3.635421 47 1 0 -2.264616 6.519073 3.637224 48 1 0 -1.370943 7.427192 2.407354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927184 0.000000 3 F 8.717647 5.423022 0.000000 4 O 4.639094 4.246547 4.795708 0.000000 5 N 5.446904 3.884144 5.610043 2.852485 0.000000 6 N 5.938604 5.186107 6.195477 3.086653 1.350507 7 N 7.632916 5.326080 5.677636 4.515687 2.192187 8 N 2.556072 5.270868 7.406290 2.760709 4.384963 9 N 9.349206 12.699543 13.142096 9.011616 10.179309 10 C 7.218833 5.844577 6.182990 4.074096 2.083179 11 C 6.596016 4.018567 5.280738 3.827066 1.345691 12 C 4.088581 3.015337 5.833663 2.422647 1.446296 13 C 4.036766 2.886240 4.882643 1.404064 2.500597 14 C 2.848702 3.008650 5.879148 2.439798 3.848534 15 C 3.715617 3.808852 5.597485 2.963406 5.059255 16 C 1.737280 4.233752 7.162052 2.932719 4.268555 17 C 1.714657 6.346190 9.526215 4.977269 5.927427 18 C 2.543231 6.358837 8.775666 4.072386 5.347555 19 C 8.188856 11.582989 12.242642 7.976965 9.179526 20 C 3.982868 7.642610 9.472247 4.749137 6.060304 21 C 4.699330 8.733927 10.828973 6.071374 7.053162 22 C 6.073876 9.959347 11.624489 6.958405 7.964121 23 C 6.764654 10.225707 11.204611 6.763573 8.012241 24 C 6.297103 9.316720 9.899507 5.607533 7.153256 25 C 4.981759 7.997404 8.963080 4.469733 6.129755 26 C 5.267869 2.374898 3.627065 2.359770 3.018180 27 C 6.424929 3.624391 2.348498 2.650282 3.666009 28 C 7.595330 4.078199 1.344824 4.035924 4.683620 29 C 7.843938 3.617368 2.352938 4.949673 5.155848 30 C 6.931620 2.343711 3.610207 4.799891 4.714951 31 C 5.611247 1.354445 4.068829 3.688048 3.682544 32 H 8.006585 6.919551 6.823148 4.796531 3.125376 33 H 6.776886 3.412317 5.102368 4.320723 2.136032 34 H 4.099657 4.781320 5.739710 0.977955 3.249536 35 H 2.845707 2.293041 6.231480 3.357346 4.114234 36 H 2.448696 7.257128 10.606055 6.041047 6.850963 37 H 4.423548 8.745304 11.360099 6.573621 7.302178 38 H 6.770216 10.821461 12.673067 7.979243 8.811429 39 H 7.122346 9.755781 9.736778 5.796036 7.482031 40 H 4.926189 7.377748 7.953627 3.623329 5.634611 41 H 6.561050 4.513760 2.589542 2.251118 3.782902 42 H 8.877398 4.504730 2.597754 5.994054 6.125283 43 H 7.373961 2.555504 4.510057 5.769460 5.444061 44 H 4.150581 2.316289 6.159210 3.361922 2.072183 45 H 3.497244 3.846003 6.772746 2.721269 2.044523 46 H 4.208612 4.651913 5.471429 2.630535 5.189886 47 H 3.463694 4.389065 6.572845 3.945682 5.962629 48 H 4.611391 3.467774 4.881939 3.365353 5.263397 6 7 8 9 10 6 N 0.000000 7 N 2.262588 0.000000 8 N 4.452449 6.445803 0.000000 9 N 9.194721 11.290202 7.632503 0.000000 10 C 1.321793 1.358190 5.749530 9.976069 0.000000 11 C 2.203557 1.322369 5.676569 11.357065 2.087227 12 C 2.434876 3.603312 3.376408 10.049244 3.473816 13 C 3.297928 4.422580 2.970559 10.011890 4.295728 14 C 4.612043 5.903637 2.477609 10.051369 5.733538 15 C 5.743494 6.945573 3.172222 10.364928 6.792458 16 C 4.717722 6.437384 1.305034 8.894072 5.991203 17 C 6.038485 8.044320 2.306742 7.760482 7.354170 18 C 5.252683 7.378516 1.378667 6.862456 6.560220 19 C 8.261343 10.413849 6.486652 1.163207 9.127186 20 C 5.643362 7.882994 2.462899 5.393111 6.869561 21 C 6.554317 8.806036 3.732527 4.832396 7.735198 22 C 7.279775 9.531555 4.877757 3.510290 8.354127 23 C 7.207184 9.423034 5.089840 2.592224 8.191149 24 C 6.386502 8.563533 4.252180 3.510859 7.374310 25 C 5.553454 7.756066 2.871317 4.833517 6.673609 26 C 4.023461 4.382479 4.427104 11.345623 4.659329 27 C 4.397524 4.502515 5.182044 11.509451 4.787613 28 C 5.483208 5.080127 6.531523 12.822418 5.634980 29 C 6.175809 5.530233 7.208174 13.915605 6.305918 30 C 5.916168 5.428458 6.690596 13.790466 6.208489 31 C 4.908948 4.873613 5.366038 12.572142 5.434418 32 H 2.101054 2.151157 6.370557 9.683861 1.081941 33 H 3.232419 2.149308 6.169869 12.299906 3.147105 34 H 3.261822 5.057025 1.907536 8.163434 4.409617 35 H 5.086815 6.131331 3.322085 10.947817 6.144527 36 H 6.908647 8.932485 3.350774 7.717249 8.207757 37 H 6.920275 9.123042 4.073301 5.635934 8.123553 38 H 8.109034 10.339777 5.835820 3.493158 9.150790 39 H 6.647683 8.715564 4.892085 3.494514 7.517510 40 H 5.144914 7.244498 2.525657 5.647440 6.243446 41 H 4.188968 4.576743 4.923908 10.699803 4.595762 42 H 7.123688 6.257084 8.281191 14.916602 7.131588 43 H 6.713089 6.094197 7.452714 14.704928 6.975702 44 H 3.262766 3.955151 4.085870 10.978894 4.118064 45 H 2.525153 4.187250 2.766980 9.223651 3.752530 46 H 5.647673 6.985233 2.990178 9.638226 6.683414 47 H 6.642702 7.932499 3.470492 10.546398 7.752720 48 H 6.086500 6.954658 4.179238 11.326924 6.993450 11 12 13 14 15 11 C 0.000000 12 C 2.523868 0.000000 13 C 3.392899 1.554149 0.000000 14 C 4.798805 2.543869 1.566126 0.000000 15 C 5.901063 3.918865 2.564149 1.534446 0.000000 16 C 5.454492 2.969466 2.522571 1.504332 2.481267 17 C 7.214424 4.789422 4.817718 3.915580 4.672631 18 C 6.680987 4.387658 4.270147 3.670769 4.346761 19 C 10.394516 8.972048 8.928155 8.919959 9.263364 20 C 7.400238 5.368902 5.282851 4.933552 5.478350 21 C 8.385931 6.411087 6.527957 6.146171 6.769250 22 C 9.268253 7.491361 7.594643 7.344505 7.885344 23 C 9.275541 7.683361 7.629100 7.543369 7.934266 24 C 8.394135 6.840274 6.598386 6.599145 6.872780 25 C 7.415670 5.641859 5.343230 5.237192 5.562334 26 C 3.319152 2.518431 1.524983 2.538028 2.997964 27 C 3.752152 3.587988 2.534600 3.622770 3.664294 28 C 4.416254 4.729763 3.809684 4.770105 4.655298 29 C 4.715119 5.090059 4.354528 5.125944 5.093510 30 C 4.371928 4.400141 3.851703 4.424473 4.634269 31 C 3.676010 3.113974 2.564690 3.127971 3.615054 32 H 3.132191 4.460731 5.220134 6.637624 7.643222 33 H 1.081058 2.858725 3.601478 4.874324 5.925427 34 H 4.414022 2.665788 1.923689 2.470552 3.065903 35 H 4.906161 2.736286 2.168935 1.093367 2.154226 36 H 8.131583 5.747367 5.877024 4.951757 5.671764 37 H 8.623971 6.563511 6.819925 6.312609 7.047042 38 H 10.102828 8.351774 8.555995 8.275168 8.863805 39 H 8.647735 7.297898 6.939821 7.074931 7.214561 40 H 6.871115 5.156445 4.628036 4.613849 4.790838 41 H 4.047228 3.828727 2.726240 3.862676 3.817544 42 H 5.547797 6.138360 5.438418 6.176517 6.056822 43 H 5.013254 5.080992 4.701110 5.099735 5.346681 44 H 2.717174 1.091101 2.189612 2.811268 4.223413 45 H 3.299515 1.091281 2.177402 2.732981 4.179033 46 H 6.091321 4.227308 2.788596 2.170440 1.092460 47 H 6.849704 4.710579 3.515003 2.171268 1.092986 48 H 5.882843 4.241189 2.831477 2.175023 1.092700 16 17 18 19 20 16 C 0.000000 17 C 2.433022 0.000000 18 C 2.229671 1.371897 0.000000 19 C 7.740296 6.610877 5.699253 0.000000 20 C 3.597291 2.535688 1.469437 4.229904 0.000000 21 C 4.722559 3.028655 2.502834 3.717716 1.403213 22 C 5.979179 4.406366 3.774371 2.452351 2.424879 23 C 6.327657 5.206761 4.270244 1.429018 2.800887 24 C 5.545470 4.944435 3.764636 2.452428 2.425305 25 C 4.161941 3.763949 2.486876 3.718384 1.402639 26 C 3.865273 6.247882 5.756168 10.290652 6.763105 27 C 4.872043 7.236182 6.550412 10.519924 7.365718 28 C 6.126825 8.529515 7.903416 11.854041 8.745474 29 C 6.579268 8.992538 8.553450 12.907551 9.546716 30 C 5.875427 8.224360 7.967930 12.731099 9.097490 31 C 4.534307 6.862712 6.616110 11.491835 7.770026 32 H 6.777430 7.956385 7.073892 8.928604 7.173582 33 H 5.731501 7.623213 7.225498 11.307260 8.092815 34 H 2.423589 4.173445 3.158335 7.100162 3.772314 35 H 2.119422 4.264588 4.333131 9.802840 5.702939 36 H 3.491760 1.080603 2.215976 6.607478 2.940632 37 H 4.828816 2.741703 2.729833 4.583102 2.163365 38 H 6.866315 5.069310 4.648105 2.675453 3.408050 39 H 6.187501 5.883359 4.634005 2.675934 3.408604 40 H 3.784482 4.034978 2.687741 4.592491 2.152583 41 H 4.888083 7.130943 6.269428 9.753258 6.897877 42 H 7.643357 10.059170 9.629705 13.924555 10.616754 43 H 6.521783 8.787334 8.671881 13.627393 9.876278 44 H 3.379810 5.139485 5.008718 9.885327 6.130612 45 H 2.556610 3.927102 3.540066 8.132766 4.485635 46 H 2.766999 4.796271 4.187705 8.573800 5.084052 47 H 2.690501 4.482273 4.395500 9.435858 5.582167 48 H 3.436355 5.706920 5.403247 10.241516 6.526230 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.411749 1.402879 0.000000 24 C 2.790660 2.428469 1.401913 0.000000 25 C 2.415821 2.790337 2.411565 1.386181 0.000000 26 C 8.036077 9.077131 9.031304 7.922980 6.712847 27 C 8.697947 9.605242 9.359392 8.137479 7.053474 28 C 10.081201 10.988471 10.717823 9.473721 8.414324 29 C 10.846478 11.853426 11.708846 10.519049 9.378221 30 C 10.331955 11.439055 11.457483 10.362240 9.132194 31 C 8.978557 10.109660 10.189889 9.147324 7.885459 32 H 7.948274 8.400404 8.134038 7.371706 6.861128 33 H 9.104855 10.072202 10.137887 9.240324 8.181751 34 H 5.103018 5.998695 5.846487 4.730397 3.536355 35 H 6.804224 8.074215 8.403171 7.546380 6.171407 36 H 2.932377 4.252880 5.275550 5.288676 4.291625 37 H 1.085016 2.132949 3.389759 3.875447 3.404300 38 H 2.147034 1.084640 2.159728 3.410989 3.874950 39 H 3.875429 3.411252 2.158918 1.084776 2.148262 40 H 3.397795 3.874508 3.394897 2.142748 1.084196 41 H 8.247531 9.040193 8.663238 7.389559 6.406879 42 H 11.923558 12.919403 12.745751 11.535244 10.416400 43 H 11.064697 12.223994 12.325172 11.275479 10.012714 44 H 7.094425 8.253318 8.567239 7.791634 6.555320 45 H 5.425241 6.526051 6.825609 6.107833 4.918104 46 H 6.440971 7.428513 7.307556 6.150435 4.919843 47 H 6.779937 7.936645 8.091820 7.126791 5.814400 48 H 7.832087 8.935102 8.935008 7.822100 6.539879 26 27 28 29 30 26 C 0.000000 27 C 1.395984 0.000000 28 C 2.410271 1.386627 0.000000 29 C 2.829637 2.430620 1.386355 0.000000 30 C 2.446007 2.787204 2.382706 1.391392 0.000000 31 C 1.396777 2.380913 2.724043 2.396906 1.385696 32 H 5.627466 5.616044 6.435830 7.197505 7.207138 33 H 3.174498 3.708197 4.122029 4.109795 3.623625 34 H 3.195856 3.611645 4.996579 5.879353 5.635698 35 H 2.766252 4.043985 5.002074 5.059855 4.106793 36 H 7.302166 8.312496 9.600765 10.033365 9.220626 37 H 8.339991 9.143297 10.513915 11.165751 10.526728 38 H 10.055242 10.629022 12.014610 12.850292 12.389809 39 H 8.145466 8.174961 9.456495 10.593992 10.579167 40 H 5.894371 6.118355 7.456171 8.468725 8.314615 41 H 2.147789 1.082751 2.148064 3.405813 3.869861 42 H 3.913613 3.407334 2.149240 1.084165 2.164585 43 H 3.413234 3.871103 3.380554 2.164474 1.084427 44 H 2.745664 3.996984 4.937743 4.995625 4.059953 45 H 3.463039 4.490916 5.717357 6.142533 5.438042 46 H 3.324286 3.653502 4.732065 5.436635 5.219982 47 H 4.007331 4.726378 5.637002 5.956981 5.402478 48 H 2.666359 3.192072 3.926266 4.232183 3.843042 31 32 33 34 35 31 C 0.000000 32 H 6.471385 0.000000 33 H 3.117007 4.163173 0.000000 34 H 4.434966 5.040645 4.990963 0.000000 35 H 2.835407 7.123720 4.775473 3.474747 0.000000 36 H 7.860891 8.761135 8.544339 5.216193 5.207819 37 H 9.149608 8.402749 9.276777 5.631075 6.817780 38 H 11.044186 9.154834 10.909782 7.022017 8.942448 39 H 9.441898 7.426591 9.519835 5.019906 8.084286 40 H 7.127629 6.497741 7.599475 2.753348 5.630701 41 H 3.369658 5.280375 4.270591 3.172604 4.523820 42 H 3.390754 7.978668 4.876866 6.933495 6.066640 43 H 2.136507 7.995220 4.120044 6.556909 4.579143 44 H 2.813047 5.156252 2.673772 3.644845 2.556549 45 H 4.109415 4.603016 3.785225 2.558465 3.023135 46 H 4.247063 7.426685 6.270656 2.645927 3.063029 47 H 4.426157 8.601595 6.839908 3.874223 2.512119 48 H 3.062351 7.887145 5.749493 3.741681 2.475623 36 37 38 39 40 36 H 0.000000 37 H 2.312831 0.000000 38 H 4.712448 2.456581 0.000000 39 H 6.302530 4.960186 4.306903 0.000000 40 H 4.763684 4.301252 4.959133 2.472332 0.000000 41 H 8.207972 8.803621 10.085706 7.325443 5.427030 42 H 11.096116 12.248813 13.921648 11.568578 9.486548 43 H 9.734604 11.176506 13.143654 11.544413 9.236519 44 H 6.030419 7.105747 9.060250 8.307200 6.114594 45 H 4.832508 5.527182 7.343986 6.679480 4.607932 46 H 5.807181 6.876684 8.453531 6.376989 4.040985 47 H 5.372396 6.965707 8.865544 7.545238 5.157651 48 H 6.703087 8.112098 9.924200 8.087038 5.702375 41 42 43 44 45 41 H 0.000000 42 H 4.291441 0.000000 43 H 4.953841 2.522288 0.000000 44 H 4.482280 5.996048 4.538514 0.000000 45 H 4.566544 7.201896 6.089744 1.771829 0.000000 46 H 3.494546 6.390753 6.054542 4.766674 4.410515 47 H 4.896051 6.870021 5.981463 4.904976 4.824792 48 H 3.557140 5.128267 4.538919 4.413851 4.739014 46 47 48 46 H 0.000000 47 H 1.775231 0.000000 48 H 1.774968 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293538 0.0722040 0.0655500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1662854162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000362 -0.000093 0.000174 Rot= 1.000000 0.000005 -0.000005 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1276. 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 3.55D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1332 709. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979300 A.U. after 6 cycles NFock= 6 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 0.000009541 -0.000001563 -0.000000617 2 9 -0.000002834 0.000000611 0.000001846 3 9 -0.000006688 0.000002041 0.000003535 4 8 -0.000000994 0.000002982 -0.000000031 5 7 0.000004405 -0.000020134 0.000005849 6 7 -0.000005944 0.000004137 0.000000028 7 7 -0.000001613 -0.000006359 0.000001300 8 7 0.000011330 -0.000003711 0.000003736 9 7 0.000000447 -0.000001456 -0.000002015 10 6 0.000005890 0.000005345 -0.000003853 11 6 0.000001701 0.000012476 0.000000710 12 6 0.000002271 0.000013964 -0.000001770 13 6 0.000001539 -0.000014513 0.000010373 14 6 0.000008310 0.000004720 -0.000000990 15 6 -0.000009792 -0.000001001 -0.000000666 16 6 -0.000029515 0.000005400 -0.000000136 17 6 0.000001045 0.000003285 0.000001813 18 6 -0.000000315 -0.000002952 -0.000001664 19 6 -0.000004827 -0.000001134 -0.000000612 20 6 0.000000030 0.000001004 -0.000006948 21 6 0.000000820 -0.000004551 0.000007593 22 6 -0.000009650 0.000004687 -0.000000259 23 6 0.000009223 -0.000005252 -0.000002919 24 6 -0.000002953 -0.000000089 -0.000001783 25 6 0.000003892 0.000001043 -0.000001527 26 6 0.000002345 0.000002056 -0.000006628 27 6 -0.000001837 -0.000001902 0.000003401 28 6 0.000007249 0.000001096 -0.000011277 29 6 0.000000302 -0.000000554 0.000002341 30 6 -0.000001810 0.000000751 0.000006585 31 6 0.000000350 0.000001947 -0.000008975 32 1 0.000000748 -0.000002288 0.000000572 33 1 0.000004078 -0.000000292 0.000000308 34 1 0.000000860 0.000002454 -0.000000374 35 1 0.000000420 0.000003664 0.000000209 36 1 -0.000003125 0.000001715 -0.000001534 37 1 0.000001173 -0.000002034 0.000001153 38 1 -0.000000690 -0.000001344 0.000000617 39 1 0.000001087 -0.000001561 -0.000002351 40 1 0.000001806 -0.000002813 0.000001376 41 1 -0.000001779 0.000000723 0.000002795 42 1 0.000000455 0.000001011 0.000000174 43 1 -0.000000033 0.000001544 0.000000540 44 1 -0.000000784 -0.000001989 0.000004199 45 1 -0.000000230 -0.000002624 -0.000002059 46 1 0.000001966 0.000000956 0.000000904 47 1 0.000002267 0.000001507 -0.000000847 48 1 -0.000000140 -0.000001003 -0.000002120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029515 RMS 0.000005098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012378 RMS 0.000002560 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= -1.87D-08 DEPred=-1.88D-08 R= 9.93D-01 Trust test= 9.93D-01 RLast= 1.74D-03 DXMaxT set to 7.55D-02 ITU= 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00186 0.00306 0.00315 0.00432 0.00704 Eigenvalues --- 0.00834 0.00945 0.01307 0.01607 0.01653 Eigenvalues --- 0.01793 0.01874 0.02040 0.02067 0.02080 Eigenvalues --- 0.02128 0.02137 0.02165 0.02173 0.02175 Eigenvalues --- 0.02184 0.02201 0.02207 0.02209 0.02228 Eigenvalues --- 0.02236 0.02252 0.02260 0.02269 0.02295 Eigenvalues --- 0.02473 0.02483 0.02559 0.03057 0.04469 Eigenvalues --- 0.04654 0.04877 0.05173 0.05438 0.05559 Eigenvalues --- 0.05634 0.05926 0.06141 0.06520 0.06944 Eigenvalues --- 0.07263 0.08378 0.08517 0.09676 0.12745 Eigenvalues --- 0.15650 0.15699 0.15892 0.15920 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16006 Eigenvalues --- 0.16027 0.16042 0.16339 0.16934 0.18282 Eigenvalues --- 0.19038 0.19475 0.20960 0.22037 0.22402 Eigenvalues --- 0.22456 0.22894 0.23186 0.23519 0.23756 Eigenvalues --- 0.23966 0.24427 0.24630 0.24953 0.24980 Eigenvalues --- 0.25035 0.25139 0.25458 0.25846 0.26842 Eigenvalues --- 0.27883 0.28581 0.29266 0.29811 0.30836 Eigenvalues --- 0.31542 0.33192 0.34110 0.34471 0.34535 Eigenvalues --- 0.34575 0.34685 0.34804 0.34983 0.35322 Eigenvalues --- 0.35414 0.35448 0.35479 0.35489 0.35537 Eigenvalues --- 0.35680 0.35884 0.35931 0.36006 0.36383 Eigenvalues --- 0.39470 0.39982 0.41028 0.41610 0.42354 Eigenvalues --- 0.43002 0.43579 0.45369 0.46434 0.46597 Eigenvalues --- 0.46755 0.46885 0.46974 0.47580 0.47696 Eigenvalues --- 0.47852 0.48025 0.50654 0.51175 0.52156 Eigenvalues --- 0.53486 0.54069 0.54537 0.56617 0.60012 Eigenvalues --- 0.64379 0.66563 1.25912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-5.46330402D-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: 1.39559 -0.26814 -0.12746 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00044950 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28298 -0.00001 0.00002 -0.00003 -0.00002 3.28297 R2 3.24023 -0.00000 -0.00001 0.00000 -0.00001 3.24022 R3 2.55953 0.00000 -0.00001 0.00001 -0.00000 2.55953 R4 2.54135 -0.00001 0.00001 -0.00001 -0.00000 2.54135 R5 2.65330 -0.00000 0.00002 -0.00001 0.00001 2.65330 R6 1.84807 -0.00000 0.00003 -0.00000 0.00002 1.84809 R7 2.55209 -0.00000 0.00001 -0.00000 0.00000 2.55209 R8 2.54299 0.00001 -0.00001 0.00001 0.00000 2.54299 R9 2.73310 0.00000 -0.00000 -0.00000 -0.00000 2.73310 R10 2.49783 0.00000 -0.00001 0.00001 0.00000 2.49783 R11 2.56661 -0.00000 0.00001 -0.00001 -0.00000 2.56661 R12 2.49892 -0.00000 0.00000 -0.00000 0.00000 2.49892 R13 2.46616 0.00001 -0.00001 0.00002 0.00001 2.46616 R14 2.60530 -0.00000 0.00001 -0.00000 0.00001 2.60531 R15 2.19814 -0.00000 -0.00000 0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 -0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 0.00000 -0.00002 0.00001 -0.00000 2.93691 R19 2.06188 -0.00000 0.00000 -0.00000 0.00000 2.06189 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95955 -0.00000 0.00002 -0.00001 0.00001 2.95956 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 2.84278 0.00000 -0.00000 0.00001 0.00000 2.84278 R25 2.06616 0.00000 0.00000 0.00000 0.00001 2.06617 R26 2.06445 0.00000 -0.00000 0.00001 0.00000 2.06445 R27 2.06544 -0.00000 0.00000 -0.00001 -0.00000 2.06544 R28 2.06490 0.00000 -0.00000 0.00000 0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00001 2.59252 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77683 0.00000 -0.00001 0.00001 0.00000 2.77684 R32 2.70045 -0.00000 0.00000 -0.00001 -0.00000 2.70045 R33 2.65169 0.00001 -0.00000 0.00001 0.00001 2.65170 R34 2.65060 0.00001 -0.00000 0.00001 0.00001 2.65061 R35 2.61766 -0.00001 0.00000 -0.00001 -0.00001 2.61765 R36 2.05038 -0.00000 -0.00000 -0.00000 -0.00000 2.05038 R37 2.65106 0.00001 -0.00001 0.00001 0.00000 2.65106 R38 2.04967 0.00000 -0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 -0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 -0.00000 0.00000 -0.00000 2.61950 R41 2.04993 0.00000 -0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R43 2.63803 -0.00000 0.00000 -0.00001 -0.00000 2.63802 R44 2.63953 0.00000 0.00000 0.00000 0.00001 2.63953 R45 2.62035 0.00001 -0.00001 0.00001 0.00000 2.62035 R46 2.04610 -0.00000 -0.00000 0.00000 -0.00000 2.04610 R47 2.61983 -0.00000 -0.00000 -0.00000 -0.00000 2.61983 R48 2.62935 0.00000 0.00000 0.00000 0.00001 2.62935 R49 2.04878 0.00000 -0.00000 0.00000 -0.00000 2.04877 R50 2.61859 -0.00001 0.00000 -0.00001 -0.00001 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56432 0.00000 -0.00000 0.00001 0.00000 1.56432 A2 1.85605 -0.00000 -0.00002 -0.00001 -0.00003 1.85602 A3 1.91336 -0.00000 0.00001 -0.00002 -0.00001 1.91335 A4 2.11215 0.00000 -0.00001 0.00001 0.00000 2.11215 A5 2.25731 0.00000 -0.00000 0.00001 0.00000 2.25731 A6 1.78779 0.00000 -0.00001 0.00002 0.00001 1.78779 A7 1.78489 0.00000 -0.00001 0.00001 0.00000 1.78489 A8 1.96065 -0.00000 0.00001 0.00000 0.00001 1.96067 A9 2.01023 -0.00000 0.00001 -0.00002 -0.00001 2.01022 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15144 0.00000 -0.00001 0.00002 0.00000 2.15144 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14610 0.00000 -0.00000 0.00001 0.00000 2.14611 A14 2.20850 -0.00000 -0.00000 -0.00001 -0.00001 2.20849 A15 1.96964 0.00000 -0.00000 0.00000 -0.00000 1.96964 A16 1.89710 0.00000 -0.00001 0.00005 0.00004 1.89714 A17 1.85906 -0.00000 -0.00000 -0.00001 -0.00002 1.85905 A18 1.92884 0.00000 -0.00001 0.00001 0.00001 1.92885 A19 1.91192 -0.00000 0.00003 -0.00004 -0.00001 1.91191 A20 1.89472 -0.00000 0.00000 -0.00001 -0.00001 1.89471 A21 1.91737 -0.00000 0.00002 -0.00002 -0.00000 1.91737 A22 1.92575 0.00000 -0.00001 0.00003 0.00002 1.92577 A23 1.87227 0.00000 0.00001 -0.00000 0.00000 1.87227 A24 1.90638 0.00000 -0.00001 0.00000 -0.00000 1.90638 A25 1.91545 0.00000 -0.00001 -0.00000 -0.00001 1.91544 A26 1.92646 -0.00001 0.00001 -0.00001 -0.00000 1.92645 A27 1.94740 0.00000 -0.00001 0.00001 -0.00000 1.94740 A28 1.92801 0.00000 -0.00001 0.00001 -0.00000 1.92801 A29 1.88428 -0.00000 -0.00000 -0.00001 -0.00001 1.88426 A30 1.91069 -0.00000 0.00002 -0.00002 0.00000 1.91070 A31 1.90187 0.00000 0.00000 0.00001 0.00001 1.90189 A32 1.89038 0.00000 -0.00001 0.00000 -0.00000 1.89038 A33 1.92499 -0.00000 0.00001 -0.00003 -0.00002 1.92497 A34 1.92559 0.00000 0.00000 0.00002 0.00002 1.92561 A35 1.93108 0.00000 -0.00002 0.00003 0.00001 1.93109 A36 1.89616 0.00000 0.00000 -0.00000 0.00000 1.89616 A37 1.89611 -0.00000 0.00000 -0.00001 -0.00001 1.89611 A38 1.88900 -0.00000 -0.00000 0.00000 -0.00000 1.88900 A39 1.98195 0.00000 -0.00000 -0.00000 -0.00001 1.98194 A40 2.14383 0.00001 -0.00001 0.00003 0.00002 2.14385 A41 2.15710 -0.00001 0.00001 -0.00003 -0.00001 2.15708 A42 1.92819 0.00000 0.00001 0.00000 0.00002 1.92821 A43 2.10549 -0.00000 -0.00001 -0.00002 -0.00003 2.10546 A44 2.24924 0.00000 -0.00000 0.00002 0.00001 2.24925 A45 1.98957 -0.00000 -0.00001 -0.00001 -0.00003 1.98954 A46 2.08872 0.00000 -0.00001 0.00001 0.00000 2.08872 A47 2.20480 0.00000 0.00002 0.00000 0.00002 2.20483 A48 2.11524 -0.00000 0.00000 -0.00001 -0.00001 2.11523 A49 2.09351 0.00000 0.00001 0.00002 0.00002 2.09353 A50 2.07444 -0.00000 -0.00001 -0.00001 -0.00002 2.07442 A51 2.10886 0.00000 0.00000 0.00001 0.00001 2.10887 A52 2.09871 0.00000 0.00001 0.00000 0.00002 2.09873 A53 2.07546 -0.00000 -0.00002 -0.00001 -0.00003 2.07544 A54 2.09036 -0.00000 0.00000 -0.00000 0.00000 2.09036 A55 2.09904 -0.00000 -0.00000 0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A57 2.09414 -0.00000 0.00000 -0.00000 0.00000 2.09414 A58 2.09543 0.00000 0.00000 0.00001 0.00001 2.09544 A59 2.09361 0.00000 -0.00001 -0.00000 -0.00001 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00001 2.09009 A61 2.09366 0.00000 -0.00000 0.00000 -0.00000 2.09366 A62 2.09943 -0.00000 -0.00000 -0.00000 -0.00001 2.09943 A63 2.10898 0.00000 0.00001 0.00000 0.00001 2.10898 A64 2.08304 0.00000 0.00000 0.00002 0.00002 2.08306 A65 2.09113 -0.00000 -0.00001 -0.00002 -0.00003 2.09111 A66 2.10010 -0.00000 0.00000 -0.00001 -0.00001 2.10009 A67 2.14140 0.00000 -0.00001 0.00001 -0.00000 2.14140 A68 2.04161 0.00000 0.00000 0.00000 0.00001 2.04162 A69 2.09505 -0.00000 -0.00001 0.00000 -0.00000 2.09504 A70 2.08691 -0.00000 0.00001 -0.00002 -0.00001 2.08690 A71 2.10122 0.00000 -0.00000 0.00002 0.00002 2.10124 A72 2.06961 0.00000 -0.00000 0.00000 0.00000 2.06961 A73 2.07634 0.00000 -0.00001 0.00000 -0.00000 2.07633 A74 2.13724 -0.00000 0.00001 -0.00001 -0.00000 2.13724 A75 2.06188 0.00000 -0.00000 0.00001 0.00000 2.06189 A76 2.10163 -0.00000 0.00000 -0.00001 -0.00000 2.10163 A77 2.11967 -0.00000 -0.00000 -0.00000 -0.00000 2.11967 A78 2.08275 -0.00000 0.00000 -0.00000 0.00000 2.08275 A79 2.11911 -0.00000 -0.00000 0.00000 -0.00000 2.11911 A80 2.08132 0.00000 -0.00000 0.00000 0.00000 2.08132 A81 2.08307 -0.00000 -0.00000 -0.00000 -0.00000 2.08307 A82 2.05228 -0.00000 0.00001 0.00000 0.00001 2.05229 A83 2.14783 0.00000 -0.00000 -0.00000 -0.00001 2.14783 A84 3.14140 0.00000 -0.00001 0.00002 0.00001 3.14141 A85 3.14201 -0.00000 0.00003 -0.00005 -0.00002 3.14199 D1 0.00104 -0.00000 0.00001 -0.00000 0.00001 0.00105 D2 3.11679 -0.00000 0.00003 -0.00005 -0.00002 3.11677 D3 0.00667 0.00000 -0.00001 -0.00001 -0.00003 0.00664 D4 -3.11238 -0.00000 -0.00002 -0.00001 -0.00003 -3.11241 D5 1.28155 -0.00000 -0.00004 -0.00008 -0.00012 1.28143 D6 -0.82128 -0.00000 -0.00003 -0.00009 -0.00012 -0.82140 D7 -2.92047 0.00000 -0.00004 -0.00009 -0.00013 -2.92060 D8 0.00153 -0.00000 0.00004 -0.00010 -0.00006 0.00147 D9 3.11637 -0.00000 -0.00007 -0.00001 -0.00008 3.11629 D10 -0.00233 0.00000 -0.00003 0.00009 0.00006 -0.00227 D11 -3.13231 0.00000 -0.00000 0.00001 0.00001 -3.13230 D12 -3.11428 0.00000 0.00010 -0.00001 0.00009 -3.11420 D13 0.03892 -0.00000 0.00013 -0.00009 0.00003 0.03895 D14 -1.55465 0.00000 -0.00005 -0.00010 -0.00015 -1.55480 D15 2.58244 -0.00000 -0.00003 -0.00016 -0.00019 2.58225 D16 0.54395 -0.00000 -0.00002 -0.00016 -0.00018 0.54377 D17 1.55437 0.00000 -0.00019 0.00001 -0.00018 1.55419 D18 -0.59173 -0.00000 -0.00017 -0.00005 -0.00021 -0.59194 D19 -2.63022 -0.00000 -0.00016 -0.00005 -0.00021 -2.63042 D20 -0.00029 0.00000 -0.00004 0.00008 0.00004 -0.00025 D21 3.13366 0.00000 -0.00001 0.00004 0.00002 3.13369 D22 -0.00105 0.00000 0.00002 -0.00003 -0.00000 -0.00105 D23 -3.13485 0.00000 -0.00000 0.00002 0.00002 -3.13484 D24 0.00198 -0.00000 0.00000 -0.00004 -0.00004 0.00194 D25 3.13144 0.00000 -0.00002 0.00005 0.00002 3.13147 D26 -0.00851 0.00000 -0.00000 0.00002 0.00001 -0.00849 D27 -3.12403 0.00000 -0.00002 0.00006 0.00004 -3.12399 D28 0.01397 -0.00000 -0.00001 -0.00003 -0.00003 0.01393 D29 3.14159 -0.00000 0.00001 0.00002 0.00003 -3.14157 D30 0.92947 -0.00000 0.00011 -0.00036 -0.00025 0.92923 D31 3.04397 -0.00000 0.00010 -0.00032 -0.00023 3.04375 D32 -1.12504 -0.00000 0.00010 -0.00034 -0.00024 -1.12528 D33 3.05779 0.00000 0.00009 -0.00028 -0.00019 3.05760 D34 -1.11089 0.00000 0.00007 -0.00025 -0.00017 -1.11107 D35 1.00328 0.00000 0.00007 -0.00026 -0.00019 1.00309 D36 -1.13854 -0.00000 0.00010 -0.00031 -0.00021 -1.13875 D37 0.97596 0.00000 0.00009 -0.00028 -0.00020 0.97577 D38 3.09013 -0.00000 0.00009 -0.00030 -0.00021 3.08992 D39 -1.05789 -0.00000 0.00001 -0.00003 -0.00003 -1.05791 D40 1.07184 -0.00000 0.00002 -0.00005 -0.00002 1.07181 D41 3.13590 -0.00000 0.00001 -0.00004 -0.00004 3.13586 D42 3.11590 0.00000 -0.00000 -0.00003 -0.00003 3.11587 D43 -1.03756 -0.00000 0.00002 -0.00005 -0.00003 -1.03759 D44 1.02650 0.00000 0.00000 -0.00004 -0.00004 1.02646 D45 1.00843 0.00000 0.00001 -0.00002 -0.00001 1.00842 D46 3.13815 -0.00000 0.00003 -0.00004 -0.00001 3.13814 D47 -1.08097 -0.00000 0.00001 -0.00004 -0.00002 -1.08099 D48 -0.01088 0.00000 -0.00003 -0.00001 -0.00005 -0.01092 D49 -3.13944 0.00000 -0.00001 -0.00001 -0.00003 -3.13946 D50 2.07152 -0.00000 -0.00001 -0.00004 -0.00005 2.07147 D51 -1.05704 -0.00000 0.00001 -0.00004 -0.00003 -1.05707 D52 -2.10962 -0.00000 -0.00002 -0.00004 -0.00007 -2.10969 D53 1.04500 -0.00000 -0.00000 -0.00004 -0.00005 1.04495 D54 1.00842 0.00000 -0.00000 -0.00007 -0.00007 1.00834 D55 3.10332 -0.00000 0.00001 -0.00008 -0.00007 3.10325 D56 -1.08997 0.00000 -0.00000 -0.00005 -0.00006 -1.09003 D57 -1.13126 -0.00000 -0.00000 -0.00007 -0.00007 -1.13133 D58 0.96365 -0.00000 0.00001 -0.00008 -0.00007 0.96358 D59 3.05354 0.00000 -0.00000 -0.00005 -0.00006 3.05349 D60 3.08740 -0.00000 -0.00001 -0.00007 -0.00008 3.08732 D61 -1.10088 -0.00000 0.00000 -0.00008 -0.00008 -1.10096 D62 0.98901 0.00000 -0.00001 -0.00005 -0.00006 0.98895 D63 2.36260 0.00000 -0.00004 0.00019 0.00015 2.36275 D64 -0.80743 0.00000 -0.00002 0.00013 0.00012 -0.80731 D65 -1.76940 0.00000 -0.00004 0.00019 0.00015 -1.76925 D66 1.34376 0.00000 -0.00002 0.00013 0.00012 1.34387 D67 0.30228 0.00000 -0.00002 0.00019 0.00016 0.30244 D68 -2.86775 0.00000 -0.00000 0.00014 0.00013 -2.86762 D69 -0.01291 0.00000 0.00001 0.00003 0.00004 -0.01287 D70 -3.13943 -0.00000 -0.00000 -0.00002 -0.00003 -3.13946 D71 3.10377 0.00000 0.00003 0.00002 0.00005 3.10382 D72 -0.02275 -0.00000 0.00001 -0.00003 -0.00002 -0.02278 D73 2.86818 0.00000 0.00036 0.00013 0.00049 2.86868 D74 -0.27451 0.00000 0.00036 0.00014 0.00050 -0.27401 D75 -0.28925 0.00000 0.00038 0.00018 0.00056 -0.28869 D76 2.85124 0.00000 0.00038 0.00019 0.00057 2.85181 D77 3.13048 0.00000 0.00003 0.00001 0.00004 3.13052 D78 -0.02975 0.00000 0.00004 0.00002 0.00006 -0.02968 D79 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-0.00011 0.00000 0.00000 -0.00000 0.00000 -0.00011 D98 -3.13294 0.00000 0.00001 0.00001 0.00002 -3.13292 D99 3.13768 0.00000 0.00001 0.00001 0.00001 3.13769 D100 0.00485 0.00000 0.00001 0.00001 0.00003 0.00488 D101 -3.12898 -0.00000 0.00002 -0.00000 0.00001 -3.12896 D102 0.01325 -0.00000 0.00002 -0.00001 0.00001 0.01326 D103 0.00031 0.00000 -0.00000 -0.00000 -0.00000 0.00031 D104 -3.14065 0.00000 0.00000 -0.00001 -0.00001 -3.14065 D105 -0.00981 -0.00000 -0.00003 -0.00001 -0.00003 -0.00985 D106 3.12948 0.00000 -0.00002 -0.00000 -0.00002 3.12946 D107 -3.13879 -0.00000 -0.00001 -0.00001 -0.00001 -3.13880 D108 0.00050 -0.00000 0.00000 -0.00000 0.00000 0.00051 D109 3.14075 -0.00000 -0.00000 0.00001 0.00001 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 0.00000 -0.00091 D111 -0.00148 0.00000 -0.00001 0.00002 0.00001 -0.00147 D112 3.14004 0.00000 -0.00000 0.00001 0.00000 3.14004 D113 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00001 -0.00001 -0.00001 0.00056 D115 0.00068 -0.00000 -0.00000 0.00001 0.00000 0.00068 D116 -3.14095 -0.00000 0.00000 -0.00000 0.00000 -3.14095 D117 0.00014 0.00000 0.00001 -0.00001 -0.00001 0.00013 D118 -3.14082 0.00000 0.00001 -0.00000 0.00000 -3.14082 D119 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 0.00000 -0.00000 0.00001 0.00001 0.00081 D121 3.13859 0.00000 0.00001 0.00001 0.00002 3.13861 D122 -0.00074 0.00000 -0.00001 0.00001 0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 0.00001 0.00001 -0.00361 D124 3.14024 0.00000 -0.00001 0.00000 -0.00001 3.14023 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002685 0.000006 NO RMS Displacement 0.000449 0.000004 NO Predicted change in Energy=-7.594789D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965541 7.979074 6.698950 2 9 0 -1.993557 10.817068 2.790160 3 9 0 2.391168 9.345918 -0.041640 4 8 0 1.083790 8.428192 4.480238 5 7 0 1.110867 11.214274 5.090930 6 7 0 2.125254 10.940837 5.939534 7 7 0 2.681636 12.650513 4.565953 8 7 0 -0.489285 7.380021 6.492209 9 7 0 3.766273 4.200221 11.972585 10 6 0 3.039711 11.826890 5.584827 11 6 0 1.460118 12.231226 4.281782 12 6 0 -0.109776 10.438863 5.114123 13 6 0 -0.053229 9.196240 4.182424 14 6 0 -1.352504 8.344295 4.379495 15 6 0 -1.369553 7.119216 3.455692 16 6 0 -1.475249 7.895441 5.810050 17 6 0 -2.183685 7.277423 8.054092 18 6 0 -0.864019 7.030333 7.772063 19 6 0 2.981196 4.682212 11.262384 20 6 0 0.123671 6.433760 8.681908 21 6 0 -0.110283 6.363683 10.063710 22 6 0 0.820328 5.787922 10.912970 23 6 0 2.016361 5.273989 10.390041 24 6 0 2.265691 5.345315 9.012324 25 6 0 1.325273 5.920479 8.171909 26 6 0 0.071699 9.646039 2.730649 27 6 0 1.188257 9.285092 1.974486 28 6 0 1.302863 9.709931 0.659527 29 6 0 0.338925 10.493624 0.044203 30 6 0 -0.779632 10.860834 0.785799 31 6 0 -0.892117 10.436207 2.100022 32 1 0 3.997163 11.883756 6.085476 33 1 0 0.802396 12.631770 3.523067 34 1 0 0.898800 7.980772 5.329952 35 1 0 -2.210923 8.979142 4.143816 36 1 0 -2.733863 7.069662 8.960647 37 1 0 -1.020154 6.777588 10.485696 38 1 0 0.631376 5.741188 11.980003 39 1 0 3.190466 4.947857 8.607896 40 1 0 1.513564 5.968861 7.105288 41 1 0 1.960970 8.672364 2.421509 42 1 0 0.462019 10.806748 -0.986435 43 1 0 -1.566225 11.472070 0.357259 44 1 0 -0.941712 11.087749 4.836035 45 1 0 -0.251969 10.114948 6.146476 46 1 0 -0.489775 6.496963 3.635311 47 1 0 -2.264867 6.519162 3.637246 48 1 0 -1.371278 7.427279 2.407317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927231 0.000000 3 F 8.717691 5.423023 0.000000 4 O 4.639124 4.246546 4.795710 0.000000 5 N 5.446958 3.884425 5.610098 2.852355 0.000000 6 N 5.938430 5.186374 6.195879 3.086677 1.350510 7 N 7.632996 5.326574 5.677556 4.515358 2.192191 8 N 2.556062 5.270796 7.406277 2.760662 4.384696 9 N 9.349240 12.699419 13.141945 9.011477 10.178669 10 C 7.218726 5.844971 6.183280 4.073928 2.083188 11 C 6.596207 4.019036 5.280515 3.826757 1.345692 12 C 4.088720 3.015373 5.833621 2.422644 1.446295 13 C 4.036825 2.886235 4.882642 1.404067 2.500593 14 C 2.848709 3.008578 5.879181 2.439819 3.848521 15 C 3.715543 3.808731 5.597549 2.963445 5.059248 16 C 1.737270 4.233708 7.162076 2.932730 4.268464 17 C 1.714650 6.346198 9.526218 4.977258 5.927326 18 C 2.543242 6.358819 8.775656 4.072356 5.347337 19 C 8.188890 11.582884 12.242517 7.976842 9.178933 20 C 3.982883 7.642561 9.472195 4.749065 6.059950 21 C 4.699319 8.734065 10.829085 6.071505 7.053225 22 C 6.073873 9.959433 11.624558 6.958483 7.964036 23 C 6.764687 10.225623 11.204510 6.763465 8.011709 24 C 6.297157 9.316470 9.899234 5.607212 7.152317 25 C 4.981819 7.997153 8.962820 4.469382 6.128840 26 C 5.267923 2.374896 3.627064 2.359776 3.018304 27 C 6.424973 3.624391 2.348502 2.650279 3.666055 28 C 7.595378 4.078202 1.344823 4.035924 4.683721 29 C 7.843986 3.617370 2.352934 4.949671 5.156034 30 C 6.931673 2.343713 3.610208 4.799893 4.715195 31 C 5.611304 1.354443 4.068833 3.688056 3.682779 32 H 8.006381 6.919946 6.823591 4.796400 3.125385 33 H 6.777253 3.412865 5.101780 4.320351 2.136035 34 H 4.099670 4.781302 5.739755 0.977968 3.249253 35 H 2.845750 2.292947 6.231517 3.357359 4.114259 36 H 2.448669 7.257136 10.606057 6.041039 6.850874 37 H 4.423523 8.745639 11.360381 6.573934 7.302667 38 H 6.770190 10.821648 12.673234 7.979421 8.811579 39 H 7.122414 9.755398 9.736339 5.795548 7.480760 40 H 4.926303 7.377353 7.953193 3.622693 5.633309 41 H 6.561073 4.513750 2.589565 2.251096 3.782829 42 H 8.877446 4.504734 2.597745 5.994051 6.125476 43 H 7.374018 2.555512 4.510056 5.769465 5.444347 44 H 4.150927 2.316301 6.159040 3.361918 2.072211 45 H 3.497236 3.845902 6.772766 2.721350 2.044509 46 H 4.208557 4.651769 5.471412 2.630524 5.189789 47 H 3.463571 4.388982 6.572930 3.945699 5.962622 48 H 4.611319 3.467631 4.882065 3.365440 5.263473 6 7 8 9 10 6 N 0.000000 7 N 2.262582 0.000000 8 N 4.452041 6.445408 0.000000 9 N 9.193833 11.289024 7.632524 0.000000 10 C 1.321794 1.358189 5.749069 9.974839 0.000000 11 C 2.203553 1.322369 5.676296 11.356224 2.087229 12 C 2.434879 3.603314 3.376338 10.049025 3.473823 13 C 3.298006 4.422509 2.970505 10.011764 4.295734 14 C 4.612001 5.903607 2.477606 10.051380 5.733485 15 C 5.743512 6.945507 3.172275 10.365072 6.792424 16 C 4.717502 6.437250 1.305038 8.894102 5.990983 17 C 6.038122 8.044163 2.306729 7.760526 7.353828 18 C 5.252234 7.378160 1.378672 6.862472 6.559731 19 C 8.260494 10.412768 6.486677 1.163206 9.126034 20 C 5.642756 7.882404 2.462906 5.393126 6.868846 21 C 6.554143 8.805928 3.732587 4.832397 7.734952 22 C 7.279453 9.531225 4.877807 3.510295 8.353676 23 C 7.206389 9.422086 5.089865 2.592222 8.190106 24 C 6.385267 8.562076 4.252164 3.510859 7.372764 25 C 5.552249 7.754741 2.871285 4.833519 6.672180 26 C 4.023746 4.382577 4.427061 11.345493 4.659564 27 C 4.397847 4.502438 5.182013 11.509303 4.787816 28 C 5.483605 5.080178 6.531497 12.822269 5.635311 29 C 6.176236 5.530524 7.208137 13.915457 6.306374 30 C 5.916565 5.428895 6.690551 13.790330 6.208970 31 C 4.909280 4.873980 5.365990 12.572017 5.434808 32 H 2.101057 2.151158 6.370029 9.682358 1.081942 33 H 3.232417 2.149304 6.169693 12.299185 3.147104 34 H 3.261559 5.056549 1.907491 8.163304 4.409205 35 H 5.086774 6.131419 3.322074 10.947812 6.144537 36 H 6.908266 8.932350 3.350768 7.717333 8.207408 37 H 6.920537 9.123479 4.073413 5.635916 8.123822 38 H 8.108964 10.339753 5.835884 3.493167 9.150636 39 H 6.646100 8.713617 4.892047 3.494516 7.515501 40 H 5.143316 7.242727 2.525598 5.647421 6.241589 41 H 4.189207 4.576426 4.923870 10.699638 4.595791 42 H 7.124140 6.257411 8.281157 14.916451 7.132087 43 H 6.713494 6.094765 7.452668 14.704799 6.976246 44 H 3.262755 3.955228 4.085933 10.978776 4.118100 45 H 2.525095 4.187264 2.766889 9.223546 3.752513 46 H 5.647639 6.984993 2.990260 9.638418 6.683263 47 H 6.642658 7.932456 3.470531 10.546564 7.752651 48 H 6.086655 6.954710 4.179292 11.327078 6.993566 11 12 13 14 15 11 C 0.000000 12 C 2.523871 0.000000 13 C 3.392820 1.554147 0.000000 14 C 4.798815 2.543868 1.566130 0.000000 15 C 5.901026 3.918863 2.564153 1.534446 0.000000 16 C 5.454449 2.969482 2.522575 1.504334 2.481270 17 C 7.214415 4.789490 4.817730 3.915576 4.672593 18 C 6.680790 4.387665 4.270134 3.670781 4.346783 19 C 10.393752 8.971858 8.928047 8.919975 9.263500 20 C 7.399851 5.368839 5.282797 4.933558 5.478403 21 C 8.385994 6.411357 6.528106 6.146237 6.769231 22 C 9.268125 7.491527 7.594735 7.344559 7.885361 23 C 9.274878 7.683208 7.629008 7.543387 7.934385 24 C 8.393017 6.839813 6.598102 6.599115 6.872982 25 C 7.414634 5.641384 5.342928 5.237154 5.562532 26 C 3.319173 2.518422 1.524984 2.538028 2.997955 27 C 3.751963 3.587951 2.534595 3.622794 3.664339 28 C 4.416151 4.729727 3.809681 4.770126 4.655336 29 C 4.715232 5.090032 4.354522 5.125945 5.093505 30 C 4.372226 4.400131 3.851700 4.424456 4.634225 31 C 3.676300 3.113980 2.564693 3.127947 3.614999 32 H 3.132195 4.460739 5.220156 6.637552 7.643183 33 H 1.081057 2.858734 3.601349 4.874373 5.925383 34 H 4.413626 2.665712 1.923680 2.470605 3.066032 35 H 4.906284 2.736256 2.168932 1.093370 2.154239 36 H 8.131605 5.747443 5.877036 4.951746 5.671713 37 H 8.624527 6.564109 6.820269 6.312742 7.046967 38 H 10.102970 8.352112 8.556186 8.275244 8.863778 39 H 8.646202 7.297204 6.939389 7.074867 7.214831 40 H 6.869662 5.155666 4.627521 4.613782 4.791162 41 H 4.046846 3.828665 2.726219 3.862701 3.817616 42 H 5.547924 6.138330 5.438412 6.176519 6.056819 43 H 5.013676 5.080995 4.701111 5.099709 5.346616 44 H 2.717264 1.091103 2.189616 2.811356 4.223465 45 H 3.299539 1.091280 2.177389 2.732876 4.178962 46 H 6.091123 4.227275 2.788548 2.170426 1.092461 47 H 6.849716 4.710588 3.515012 2.171279 1.092984 48 H 5.882884 4.241205 2.831515 2.175030 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.433013 0.000000 18 C 2.229689 1.371901 0.000000 19 C 7.740329 6.610918 5.699271 0.000000 20 C 3.597308 2.535707 1.469438 4.229920 0.000000 21 C 4.722609 3.028610 2.502835 3.717715 1.403219 22 C 5.979223 4.406347 3.774375 2.452352 2.424887 23 C 6.327691 5.206802 4.270262 1.429016 2.800904 24 C 5.545479 4.944512 3.764654 2.452432 2.425312 25 C 4.161945 3.764036 2.486897 3.718389 1.402642 26 C 3.865275 6.247891 5.756157 10.290542 6.763056 27 C 4.872057 7.236182 6.550395 10.519799 7.365659 28 C 6.126840 8.529520 7.903404 11.853916 8.745421 29 C 6.579269 8.992544 8.553438 12.907428 9.546664 30 C 5.875418 8.224372 7.967920 12.730987 9.097444 31 C 4.534296 6.862727 6.616103 11.491731 7.769983 32 H 6.777153 7.955918 7.073286 8.927194 7.172716 33 H 5.731559 7.623379 7.225442 11.306621 8.092567 34 H 2.423610 4.173410 3.158286 7.100043 3.772224 35 H 2.119424 4.264604 4.333150 9.802842 5.702945 36 H 3.491745 1.080603 2.215986 6.607557 2.940675 37 H 4.828911 2.741594 2.729847 4.583082 2.163379 38 H 6.866367 5.069256 4.648103 2.675455 3.408057 39 H 6.187495 5.883457 4.634023 2.675942 3.408609 40 H 3.784489 4.035123 2.687790 4.592478 2.152595 41 H 4.888090 7.130920 6.269391 9.753115 6.897798 42 H 7.643358 10.059176 9.629693 13.924430 10.616702 43 H 6.521769 8.787352 8.671876 13.627287 9.876239 44 H 3.379970 5.139745 5.008885 9.885245 6.130693 45 H 2.556523 3.927095 3.540055 8.132680 4.485606 46 H 2.767018 4.796256 4.187751 8.573983 5.084137 47 H 2.690487 4.482196 4.395496 9.436010 5.582206 48 H 3.436361 5.706884 5.403275 10.241661 6.526288 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411750 1.402881 0.000000 24 C 2.790652 2.428463 1.401912 0.000000 25 C 2.415815 2.790333 2.411568 1.386180 0.000000 26 C 8.036216 9.077219 9.031214 7.922706 6.712568 27 C 8.698067 9.605314 9.359287 8.137190 7.053187 28 C 10.081320 10.988544 10.717722 9.473444 8.414056 29 C 10.846600 11.853501 11.708747 10.518779 9.377961 30 C 10.332087 11.439140 11.457394 10.361982 9.131942 31 C 8.978699 10.109752 10.189806 9.147068 7.885204 32 H 7.947871 8.399772 8.132765 7.369914 6.859509 33 H 9.105049 10.072202 10.137356 9.239351 8.180866 34 H 5.103106 5.998737 5.846376 4.730104 3.536016 35 H 6.804297 8.074269 8.403179 7.546333 6.171357 36 H 2.932290 4.252846 5.275626 5.288817 4.291773 37 H 1.085014 2.132927 3.389747 3.875437 3.404303 38 H 2.147030 1.084641 2.159731 3.410986 3.874948 39 H 3.875422 3.411250 2.158918 1.084778 2.148260 40 H 3.397797 3.874502 3.394887 2.142730 1.084194 41 H 8.247626 9.040243 8.663113 7.389246 6.406566 42 H 11.923677 12.919476 12.745651 11.534976 10.416147 43 H 11.064835 12.224083 12.325090 11.275232 10.012476 44 H 7.094834 8.253611 8.567204 7.791302 6.554996 45 H 5.425567 6.526288 6.825543 6.107462 4.917687 46 H 6.440969 7.428555 7.307719 6.150703 4.920107 47 H 6.779812 7.936581 8.091947 7.127085 5.814697 48 H 7.832094 8.935142 8.935135 7.822291 6.540058 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410268 1.386630 0.000000 29 C 2.829630 2.430620 1.386353 0.000000 30 C 2.446003 2.787208 2.382710 1.391394 0.000000 31 C 1.396780 2.380920 2.724048 2.396905 1.385692 32 H 5.627745 5.616338 6.436280 7.198066 7.207685 33 H 3.174340 3.707728 4.121586 4.109619 3.623764 34 H 3.195871 3.611674 4.996612 5.879374 5.635710 35 H 2.766253 4.044010 5.002101 5.059863 4.106779 36 H 7.302176 8.312497 9.600770 10.033371 9.220637 37 H 8.340319 9.143596 10.514212 11.166057 10.527049 38 H 10.055429 10.629193 12.014783 12.850468 12.389993 39 H 8.145039 8.174507 9.456055 10.593567 10.578761 40 H 5.893902 6.117870 7.455725 8.468305 8.314210 41 H 2.147780 1.082751 2.148076 3.405819 3.869864 42 H 3.913606 3.407333 2.149236 1.084165 2.164587 43 H 3.413233 3.871107 3.380557 2.164476 1.084428 44 H 2.745575 3.996849 4.937582 4.995465 4.059824 45 H 3.463021 4.490925 5.717355 6.142499 5.437981 46 H 3.324207 3.653463 4.732019 5.436553 5.219876 47 H 4.007346 4.726436 5.637066 5.957017 5.402480 48 H 2.666387 3.192182 3.926359 4.232207 3.843002 31 32 33 34 35 31 C 0.000000 32 H 6.471808 0.000000 33 H 3.117199 4.163172 0.000000 34 H 4.434974 5.040234 4.990583 0.000000 35 H 2.835380 7.123704 4.775679 3.474772 0.000000 36 H 7.860906 8.760640 8.544557 5.216159 5.207825 37 H 9.149941 8.402878 9.277465 5.631318 6.817934 38 H 11.044377 9.154513 10.910048 7.022139 8.942530 39 H 9.441498 7.424288 9.518450 5.019484 8.084199 40 H 7.127213 6.495711 7.598186 2.752733 5.630623 41 H 3.369659 5.280509 4.269968 3.172625 4.523842 42 H 3.390753 7.979293 4.876697 6.933518 6.066650 43 H 2.136505 7.995826 4.120389 6.556919 4.579119 44 H 2.812959 5.156279 2.673911 3.644825 2.556616 45 H 4.109354 4.602991 3.785282 2.558454 3.022946 46 H 4.246956 7.426537 6.270420 2.646060 3.063028 47 H 4.426143 8.601495 6.839965 3.874319 2.512176 48 H 3.062298 7.887280 5.749477 3.741845 2.475623 36 37 38 39 40 36 H 0.000000 37 H 2.312548 0.000000 38 H 4.712344 2.456548 0.000000 39 H 6.302711 4.960178 4.306904 0.000000 40 H 4.763902 4.301271 4.959127 2.472303 0.000000 41 H 8.207950 8.803886 10.085853 7.324958 5.426499 42 H 11.096122 12.249113 13.921822 11.568156 9.486142 43 H 9.734622 11.176833 13.143844 11.544023 9.236141 44 H 6.030693 7.106498 9.060718 8.306630 6.113993 45 H 4.832507 5.527831 7.344393 6.678905 4.607219 46 H 5.807161 6.876615 8.453523 6.377343 4.041410 47 H 5.372300 6.965441 8.865386 7.545663 5.158167 48 H 6.703034 8.112065 9.924205 8.087288 5.702651 41 42 43 44 45 41 H 0.000000 42 H 4.291449 0.000000 43 H 4.953845 2.522289 0.000000 44 H 4.482141 5.995881 4.538408 0.000000 45 H 4.566567 7.201860 6.089670 1.771820 0.000000 46 H 3.494544 6.390673 6.054425 4.766687 4.410478 47 H 4.896121 6.870061 5.981447 4.905082 4.824694 48 H 3.557291 5.128289 4.538840 4.413869 4.738958 46 47 48 46 H 0.000000 47 H 1.775232 0.000000 48 H 1.774966 1.770848 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293501 0.0722085 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1777544446 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000187 -0.000111 0.000171 Rot= 1.000000 0.000005 -0.000004 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 3.55D-15 for 627. 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 4.00D-15 for 627. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2213 1157. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 6 cycles NFock= 6 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 0.000006818 0.000000625 -0.000000857 2 9 -0.000003498 0.000002656 0.000001388 3 9 -0.000005591 0.000001870 0.000003562 4 8 -0.000007431 0.000000760 0.000008689 5 7 0.000004860 -0.000010146 0.000007378 6 7 -0.000004343 -0.000004853 -0.000004321 7 7 -0.000002605 -0.000003006 0.000002251 8 7 0.000010127 -0.000004808 0.000005064 9 7 0.000001411 -0.000002835 -0.000000334 10 6 0.000000716 0.000006443 -0.000001796 11 6 0.000004731 0.000006794 -0.000004690 12 6 0.000000333 0.000013259 0.000005151 13 6 0.000001979 -0.000014236 0.000006171 14 6 0.000007924 0.000007539 0.000000646 15 6 -0.000006311 -0.000000827 -0.000001577 16 6 -0.000019270 0.000000898 0.000000277 17 6 0.000000601 -0.000002094 0.000005286 18 6 -0.000001459 0.000003025 -0.000006903 19 6 -0.000005286 0.000000293 -0.000002799 20 6 -0.000000415 0.000000295 -0.000003766 21 6 0.000001194 -0.000003390 0.000005928 22 6 -0.000007760 0.000002942 0.000000267 23 6 0.000007346 -0.000004393 -0.000002698 24 6 -0.000001174 -0.000000985 -0.000000484 25 6 0.000000909 0.000000155 -0.000001773 26 6 0.000002629 0.000002723 -0.000005180 27 6 -0.000002577 -0.000000763 0.000002134 28 6 0.000006973 -0.000000516 -0.000009664 29 6 -0.000000932 0.000000800 0.000002955 30 6 -0.000001710 0.000001227 0.000003688 31 6 0.000003609 -0.000001030 -0.000006505 32 1 0.000000179 -0.000002282 0.000000810 33 1 0.000002789 -0.000000748 0.000000058 34 1 0.000002581 0.000004645 -0.000010093 35 1 0.000001282 0.000001314 0.000000298 36 1 -0.000002550 0.000001527 -0.000000894 37 1 0.000000628 -0.000001053 0.000000157 38 1 -0.000000320 -0.000001169 -0.000000098 39 1 0.000000121 -0.000001335 -0.000001997 40 1 0.000000692 -0.000001341 0.000000268 41 1 -0.000000955 0.000000511 0.000001380 42 1 0.000000282 0.000001145 -0.000000052 43 1 0.000000248 0.000001487 0.000000584 44 1 0.000001295 -0.000001212 0.000003541 45 1 0.000000080 -0.000001507 -0.000000906 46 1 0.000001032 0.000000343 0.000000661 47 1 0.000001050 0.000001623 -0.000000026 48 1 -0.000000232 -0.000000372 -0.000001179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019270 RMS 0.000004263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011338 RMS 0.000002074 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= -9.29D-09 DEPred=-7.59D-09 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.43D-03 DXMaxT set to 7.55D-02 ITU= 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00199 0.00264 0.00312 0.00382 0.00673 Eigenvalues --- 0.00834 0.00950 0.01310 0.01579 0.01623 Eigenvalues --- 0.01793 0.01872 0.02042 0.02067 0.02083 Eigenvalues --- 0.02128 0.02138 0.02169 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 --- 0.02463 0.02484 0.02848 0.03071 0.04489 Eigenvalues --- 0.04618 0.04905 0.05177 0.05451 0.05540 Eigenvalues --- 0.05619 0.05932 0.06220 0.06542 0.06955 Eigenvalues --- 0.07323 0.08413 0.08506 0.09648 0.12729 Eigenvalues --- 0.15290 0.15667 0.15733 0.15942 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16014 Eigenvalues --- 0.16025 0.16062 0.16162 0.16830 0.18360 Eigenvalues --- 0.19122 0.19593 0.20567 0.22027 0.22331 Eigenvalues --- 0.22661 0.22890 0.23093 0.23482 0.23726 Eigenvalues --- 0.24001 0.24594 0.24858 0.24974 0.25002 Eigenvalues --- 0.25034 0.25099 0.25711 0.25812 0.27016 Eigenvalues --- 0.27778 0.28882 0.29263 0.29614 0.30777 Eigenvalues --- 0.31762 0.33222 0.34112 0.34468 0.34534 Eigenvalues --- 0.34577 0.34698 0.34801 0.35125 0.35325 Eigenvalues --- 0.35416 0.35447 0.35471 0.35486 0.35502 Eigenvalues --- 0.35672 0.35872 0.35936 0.36054 0.36427 Eigenvalues --- 0.39673 0.40047 0.41063 0.41636 0.42354 Eigenvalues --- 0.43023 0.43595 0.45374 0.46487 0.46568 Eigenvalues --- 0.46760 0.46899 0.47082 0.47548 0.47619 Eigenvalues --- 0.47776 0.48007 0.50172 0.51226 0.52154 Eigenvalues --- 0.53380 0.54088 0.56178 0.56989 0.59859 Eigenvalues --- 0.64386 0.67139 1.26166 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.15464660D-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: 1.71884 -0.71884 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033307 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28297 -0.00001 -0.00001 -0.00001 -0.00002 3.28294 R2 3.24022 -0.00000 -0.00001 -0.00000 -0.00001 3.24021 R3 2.55953 0.00000 -0.00000 0.00001 0.00000 2.55953 R4 2.54135 -0.00001 -0.00000 -0.00001 -0.00001 2.54134 R5 2.65330 -0.00001 0.00000 -0.00001 -0.00001 2.65329 R6 1.84809 -0.00001 0.00002 -0.00002 -0.00000 1.84809 R7 2.55209 -0.00001 0.00000 -0.00001 -0.00001 2.55209 R8 2.54299 0.00001 0.00000 0.00001 0.00001 2.54300 R9 2.73310 -0.00000 -0.00000 -0.00001 -0.00001 2.73309 R10 2.49783 0.00000 0.00000 0.00000 0.00000 2.49783 R11 2.56661 -0.00000 -0.00000 -0.00000 -0.00000 2.56660 R12 2.49892 -0.00000 0.00000 -0.00001 -0.00001 2.49891 R13 2.46616 0.00001 0.00001 0.00001 0.00001 2.46618 R14 2.60531 -0.00000 0.00001 -0.00001 0.00000 2.60531 R15 2.19814 0.00000 -0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 -0.00000 -0.00000 -0.00000 2.04290 R18 2.93691 0.00001 -0.00000 0.00002 0.00002 2.93693 R19 2.06189 -0.00000 0.00000 -0.00001 -0.00000 2.06188 R20 2.06222 -0.00000 -0.00000 0.00000 0.00000 2.06222 R21 2.95956 -0.00000 0.00001 -0.00001 -0.00001 2.95955 R22 2.88180 0.00001 0.00000 0.00003 0.00003 2.88183 R23 2.89968 0.00000 -0.00000 0.00001 0.00001 2.89969 R24 2.84278 0.00000 0.00000 0.00000 0.00001 2.84279 R25 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06445 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R28 2.06491 0.00000 0.00000 -0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00001 2.59252 R30 2.04204 0.00000 -0.00000 0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70045 -0.00000 -0.00000 -0.00000 -0.00001 2.70044 R33 2.65170 0.00000 0.00001 0.00000 0.00001 2.65171 R34 2.65061 0.00000 0.00000 -0.00000 0.00000 2.65061 R35 2.61765 -0.00000 -0.00001 -0.00001 -0.00001 2.61764 R36 2.05038 -0.00000 -0.00000 -0.00000 -0.00000 2.05038 R37 2.65106 0.00001 0.00000 0.00001 0.00001 2.65107 R38 2.04967 0.00000 0.00000 -0.00000 0.00000 2.04968 R39 2.64923 0.00000 -0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 -0.00000 0.00000 0.00000 2.61950 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 -0.00000 -0.00000 -0.00000 2.63802 R44 2.63953 0.00000 0.00000 0.00000 0.00001 2.63954 R45 2.62035 0.00000 0.00000 0.00001 0.00001 2.62036 R46 2.04610 -0.00000 -0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 -0.00000 -0.00000 -0.00000 -0.00000 2.61982 R48 2.62935 0.00000 0.00000 -0.00000 0.00000 2.62936 R49 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 -0.00000 -0.00000 -0.00001 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56432 0.00000 0.00000 0.00001 0.00001 1.56433 A2 1.85602 0.00000 -0.00002 0.00002 -0.00000 1.85602 A3 1.91335 0.00000 -0.00001 0.00001 0.00000 1.91335 A4 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A5 2.25731 0.00000 0.00000 -0.00000 -0.00000 2.25731 A6 1.78779 -0.00000 0.00001 -0.00001 -0.00000 1.78779 A7 1.78489 0.00000 0.00000 -0.00000 0.00000 1.78490 A8 1.96067 -0.00000 0.00001 -0.00001 -0.00000 1.96067 A9 2.01022 0.00000 -0.00000 0.00001 0.00000 2.01022 A10 2.12150 -0.00000 0.00000 -0.00001 -0.00001 2.12149 A11 2.15144 0.00000 0.00000 0.00000 0.00001 2.15145 A12 1.92852 -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 -0.00001 0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 -0.00000 -0.00001 -0.00001 1.96962 A16 1.89714 0.00000 0.00003 -0.00000 0.00003 1.89716 A17 1.85905 0.00000 -0.00001 0.00001 -0.00000 1.85905 A18 1.92885 0.00000 0.00000 0.00001 0.00001 1.92886 A19 1.91191 -0.00000 -0.00001 -0.00000 -0.00001 1.91190 A20 1.89471 -0.00000 -0.00001 -0.00000 -0.00001 1.89470 A21 1.91737 -0.00000 -0.00000 -0.00001 -0.00001 1.91736 A22 1.92577 0.00000 0.00001 -0.00000 0.00001 1.92578 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 0.00000 -0.00000 0.00000 0.00000 1.90638 A25 1.91544 0.00000 -0.00001 0.00001 0.00000 1.91544 A26 1.92645 -0.00000 -0.00000 -0.00000 -0.00000 1.92645 A27 1.94740 0.00000 -0.00000 0.00000 0.00000 1.94741 A28 1.92801 0.00000 -0.00000 0.00002 0.00002 1.92803 A29 1.88426 -0.00000 -0.00001 -0.00001 -0.00002 1.88425 A30 1.91070 -0.00000 0.00000 -0.00002 -0.00001 1.91068 A31 1.90189 0.00000 0.00001 -0.00000 0.00001 1.90190 A32 1.89038 0.00000 -0.00000 -0.00000 -0.00000 1.89037 A33 1.92497 -0.00000 -0.00002 -0.00001 -0.00002 1.92495 A34 1.92561 0.00000 0.00001 -0.00000 0.00001 1.92562 A35 1.93109 0.00000 0.00001 0.00001 0.00002 1.93111 A36 1.89616 0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89611 -0.00000 -0.00000 -0.00000 -0.00001 1.89610 A38 1.88900 -0.00000 -0.00000 0.00000 0.00000 1.88900 A39 1.98194 -0.00000 -0.00000 0.00000 -0.00000 1.98194 A40 2.14385 0.00000 0.00001 0.00001 0.00002 2.14387 A41 2.15708 -0.00000 -0.00001 -0.00001 -0.00002 2.15706 A42 1.92821 -0.00000 0.00001 -0.00001 0.00000 1.92821 A43 2.10546 -0.00000 -0.00002 -0.00001 -0.00003 2.10543 A44 2.24925 0.00000 0.00001 0.00002 0.00003 2.24928 A45 1.98954 0.00000 -0.00002 0.00001 -0.00001 1.98954 A46 2.08872 -0.00000 0.00000 -0.00001 -0.00000 2.08871 A47 2.20483 -0.00000 0.00002 -0.00001 0.00001 2.20484 A48 2.11523 -0.00000 -0.00000 0.00000 -0.00000 2.11523 A49 2.09353 0.00000 0.00002 -0.00000 0.00002 2.09355 A50 2.07442 -0.00000 -0.00001 -0.00000 -0.00001 2.07441 A51 2.10887 0.00000 0.00001 0.00000 0.00001 2.10888 A52 2.09873 0.00000 0.00001 0.00000 0.00001 2.09874 A53 2.07544 -0.00000 -0.00002 -0.00000 -0.00002 2.07541 A54 2.09036 -0.00000 0.00000 -0.00000 0.00000 2.09036 A55 2.09904 0.00000 -0.00000 0.00000 -0.00000 2.09904 A56 2.09375 0.00000 -0.00000 -0.00000 -0.00000 2.09375 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 0.00000 0.00001 0.00000 0.00001 2.09545 A59 2.09360 0.00000 -0.00001 -0.00000 -0.00001 2.09359 A60 2.09009 -0.00000 0.00000 0.00000 0.00001 2.09010 A61 2.09366 0.00000 -0.00000 0.00000 0.00000 2.09366 A62 2.09943 -0.00000 -0.00000 -0.00000 -0.00001 2.09942 A63 2.10898 -0.00000 0.00001 0.00000 0.00001 2.10899 A64 2.08306 0.00000 0.00001 0.00000 0.00002 2.08308 A65 2.09111 -0.00000 -0.00002 -0.00000 -0.00002 2.09109 A66 2.10009 -0.00000 -0.00000 -0.00001 -0.00001 2.10008 A67 2.14140 0.00000 -0.00000 0.00001 0.00001 2.14141 A68 2.04162 -0.00000 0.00001 -0.00001 -0.00000 2.04162 A69 2.09504 0.00000 -0.00000 0.00001 0.00000 2.09505 A70 2.08690 -0.00000 -0.00001 -0.00001 -0.00002 2.08688 A71 2.10124 0.00000 0.00001 0.00000 0.00001 2.10125 A72 2.06961 0.00000 0.00000 0.00000 0.00000 2.06962 A73 2.07633 0.00000 -0.00000 0.00000 0.00000 2.07634 A74 2.13724 -0.00000 -0.00000 -0.00001 -0.00001 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00001 2.06189 A76 2.10163 -0.00000 -0.00000 -0.00000 -0.00001 2.10162 A77 2.11967 -0.00000 -0.00000 0.00000 -0.00000 2.11967 A78 2.08275 0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11911 -0.00000 -0.00000 -0.00000 -0.00000 2.11911 A80 2.08132 0.00000 0.00000 0.00000 0.00000 2.08132 A81 2.08307 0.00000 -0.00000 0.00001 0.00000 2.08307 A82 2.05229 -0.00000 0.00001 -0.00001 -0.00000 2.05228 A83 2.14783 0.00000 -0.00000 0.00000 0.00000 2.14783 A84 3.14141 0.00000 0.00001 0.00001 0.00002 3.14142 A85 3.14199 -0.00000 -0.00001 -0.00000 -0.00001 3.14197 D1 0.00105 -0.00000 0.00001 -0.00001 -0.00000 0.00105 D2 3.11677 -0.00000 -0.00001 -0.00001 -0.00002 3.11675 D3 0.00664 0.00000 -0.00002 0.00000 -0.00001 0.00663 D4 -3.11241 0.00000 -0.00002 -0.00001 -0.00003 -3.11244 D5 1.28143 -0.00000 -0.00008 0.00005 -0.00003 1.28140 D6 -0.82140 -0.00000 -0.00009 0.00005 -0.00003 -0.82143 D7 -2.92060 0.00000 -0.00009 0.00006 -0.00003 -2.92064 D8 0.00147 0.00000 -0.00004 0.00014 0.00010 0.00156 D9 3.11629 0.00000 -0.00006 0.00014 0.00009 3.11638 D10 -0.00227 -0.00000 0.00005 -0.00014 -0.00009 -0.00236 D11 -3.13230 -0.00000 0.00001 -0.00006 -0.00006 -3.13236 D12 -3.11420 -0.00000 0.00006 -0.00015 -0.00008 -3.11428 D13 0.03895 -0.00000 0.00002 -0.00007 -0.00004 0.03891 D14 -1.55480 0.00000 -0.00011 0.00001 -0.00010 -1.55490 D15 2.58225 -0.00000 -0.00014 0.00001 -0.00013 2.58212 D16 0.54377 -0.00000 -0.00013 0.00001 -0.00013 0.54364 D17 1.55419 0.00000 -0.00013 0.00001 -0.00012 1.55408 D18 -0.59194 -0.00000 -0.00015 0.00001 -0.00014 -0.59208 D19 -2.63042 -0.00000 -0.00015 0.00001 -0.00014 -2.63056 D20 -0.00025 -0.00000 0.00003 -0.00010 -0.00007 -0.00032 D21 3.13369 -0.00000 0.00002 -0.00004 -0.00003 3.13366 D22 -0.00105 0.00000 -0.00000 0.00002 0.00002 -0.00103 D23 -3.13484 -0.00000 0.00001 -0.00004 -0.00003 -3.13486 D24 0.00194 0.00000 -0.00003 0.00007 0.00005 0.00199 D25 3.13147 0.00000 0.00002 -0.00001 0.00001 3.13147 D26 -0.00849 0.00000 0.00001 0.00001 0.00002 -0.00848 D27 -3.12399 0.00000 0.00003 0.00001 0.00004 -3.12396 D28 0.01393 -0.00000 -0.00002 -0.00001 -0.00003 0.01390 D29 -3.14157 -0.00000 0.00002 -0.00001 0.00001 -3.14156 D30 0.92923 -0.00000 -0.00018 0.00011 -0.00007 0.92916 D31 3.04375 0.00000 -0.00016 0.00010 -0.00006 3.04368 D32 -1.12528 -0.00000 -0.00017 0.00011 -0.00007 -1.12535 D33 3.05760 -0.00000 -0.00014 0.00010 -0.00004 3.05756 D34 -1.11107 0.00000 -0.00012 0.00009 -0.00003 -1.11110 D35 1.00309 0.00000 -0.00013 0.00010 -0.00003 1.00306 D36 -1.13875 -0.00000 -0.00015 0.00010 -0.00005 -1.13881 D37 0.97577 0.00000 -0.00014 0.00010 -0.00005 0.97572 D38 3.08992 -0.00000 -0.00015 0.00010 -0.00005 3.08988 D39 -1.05791 0.00000 -0.00002 0.00000 -0.00002 -1.05793 D40 1.07181 -0.00000 -0.00002 -0.00000 -0.00002 1.07180 D41 3.13586 0.00000 -0.00003 0.00001 -0.00002 3.13584 D42 3.11587 0.00000 -0.00002 0.00001 -0.00001 3.11586 D43 -1.03759 -0.00000 -0.00002 0.00001 -0.00001 -1.03761 D44 1.02646 0.00000 -0.00003 0.00001 -0.00001 1.02644 D45 1.00842 -0.00000 -0.00001 -0.00000 -0.00001 1.00840 D46 3.13814 -0.00000 -0.00001 -0.00001 -0.00001 3.13813 D47 -1.08099 -0.00000 -0.00002 -0.00000 -0.00002 -1.08101 D48 -0.01092 0.00000 -0.00003 0.00000 -0.00003 -0.01095 D49 -3.13946 0.00000 -0.00002 -0.00002 -0.00004 -3.13950 D50 2.07147 -0.00000 -0.00004 -0.00000 -0.00004 2.07143 D51 -1.05707 -0.00000 -0.00002 -0.00003 -0.00005 -1.05713 D52 -2.10969 -0.00000 -0.00005 0.00001 -0.00004 -2.10973 D53 1.04495 -0.00000 -0.00003 -0.00002 -0.00005 1.04490 D54 1.00834 0.00000 -0.00005 0.00000 -0.00005 1.00830 D55 3.10325 0.00000 -0.00005 -0.00001 -0.00006 3.10319 D56 -1.09003 0.00000 -0.00004 0.00001 -0.00004 -1.09006 D57 -1.13133 -0.00000 -0.00005 -0.00001 -0.00007 -1.13139 D58 0.96358 -0.00000 -0.00005 -0.00002 -0.00007 0.96350 D59 3.05349 -0.00000 -0.00004 -0.00001 -0.00005 3.05343 D60 3.08732 0.00000 -0.00006 -0.00000 -0.00006 3.08726 D61 -1.10096 -0.00000 -0.00006 -0.00001 -0.00007 -1.10103 D62 0.98895 0.00000 -0.00005 -0.00000 -0.00005 0.98890 D63 2.36275 0.00000 0.00011 -0.00005 0.00006 2.36280 D64 -0.80731 0.00000 0.00008 -0.00005 0.00003 -0.80728 D65 -1.76925 0.00000 0.00011 -0.00004 0.00006 -1.76919 D66 1.34387 0.00000 0.00008 -0.00004 0.00004 1.34391 D67 0.30244 -0.00000 0.00012 -0.00005 0.00007 0.30251 D68 -2.86762 -0.00000 0.00010 -0.00005 0.00004 -2.86758 D69 -0.01287 -0.00000 0.00003 -0.00000 0.00003 -0.01284 D70 -3.13946 -0.00000 -0.00002 0.00001 -0.00001 -3.13947 D71 3.10382 0.00000 0.00003 0.00001 0.00004 3.10386 D72 -0.02278 0.00000 -0.00002 0.00002 0.00000 -0.02277 D73 2.86868 0.00000 0.00035 0.00016 0.00051 2.86918 D74 -0.27401 0.00000 0.00036 0.00015 0.00051 -0.27350 D75 -0.28869 0.00000 0.00040 0.00014 0.00055 -0.28814 D76 2.85181 0.00000 0.00041 0.00014 0.00055 2.85236 D77 3.13052 -0.00000 0.00003 -0.00000 0.00003 3.13055 D78 -0.02968 0.00000 0.00004 0.00000 0.00005 -0.02964 D79 -0.00999 -0.00000 0.00002 0.00000 0.00003 -0.00997 D80 3.11299 0.00000 0.00004 0.00001 0.00005 3.11303 D81 -3.13367 0.00000 -0.00003 0.00000 -0.00002 -3.13369 D82 -0.00082 0.00000 -0.00004 0.00001 -0.00003 -0.00085 D83 0.00686 -0.00000 -0.00002 -0.00000 -0.00002 0.00683 D84 3.13971 -0.00000 -0.00003 -0.00000 -0.00003 3.13968 D85 0.00632 -0.00000 -0.00001 -0.00000 -0.00001 0.00630 D86 3.13849 0.00000 0.00000 0.00000 0.00001 3.13850 D87 -3.11691 -0.00000 -0.00003 -0.00001 -0.00003 -3.11694 D88 0.01527 -0.00000 -0.00001 -0.00000 -0.00002 0.01525 D89 3.13870 0.00000 -0.00001 0.00001 0.00000 3.13871 D90 0.00060 0.00000 -0.00001 0.00000 -0.00001 0.00060 D91 0.00650 0.00000 -0.00002 0.00000 -0.00001 0.00648 D92 -3.13160 -0.00000 -0.00002 -0.00000 -0.00002 -3.13162 D93 3.14140 -0.00000 0.00001 -0.00001 0.00000 3.14140 D94 0.00359 -0.00000 0.00000 -0.00001 -0.00000 0.00359 D95 -0.00369 -0.00000 0.00001 -0.00000 0.00001 -0.00368 D96 -3.14150 -0.00000 0.00001 -0.00000 0.00001 -3.14150 D97 -0.00011 0.00000 0.00000 0.00000 0.00001 -0.00010 D98 -3.13292 0.00000 0.00001 -0.00000 0.00001 -3.13291 D99 3.13769 0.00000 0.00001 0.00000 0.00001 3.13770 D100 0.00488 0.00000 0.00002 -0.00000 0.00002 0.00490 D101 -3.12896 -0.00000 0.00001 -0.00001 0.00000 -3.12896 D102 0.01326 -0.00000 0.00001 -0.00002 -0.00001 0.01325 D103 0.00031 0.00000 -0.00000 0.00002 0.00001 0.00032 D104 -3.14065 0.00000 -0.00001 0.00000 -0.00000 -3.14066 D105 -0.00985 0.00000 -0.00002 0.00002 -0.00001 -0.00985 D106 3.12946 0.00000 -0.00001 0.00000 -0.00001 3.12945 D107 -3.13880 -0.00000 -0.00001 -0.00001 -0.00002 -3.13882 D108 0.00051 -0.00000 0.00000 -0.00002 -0.00002 0.00049 D109 3.14076 -0.00000 0.00001 -0.00001 -0.00001 3.14076 D110 -0.00091 -0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00147 0.00000 0.00001 0.00000 0.00001 -0.00146 D112 3.14004 0.00000 0.00000 0.00001 0.00002 3.14006 D113 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 -0.00000 0.00000 -0.00000 0.00056 D115 0.00068 -0.00000 0.00000 -0.00001 -0.00001 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00001 -0.00001 -3.14095 D117 0.00013 0.00000 -0.00000 0.00001 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00001 0.00001 -3.14081 D119 -3.14143 0.00000 -0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00001 -0.00001 0.00001 3.13862 D122 -0.00073 0.00000 0.00000 0.00001 0.00001 -0.00072 D123 -0.00361 0.00000 0.00001 -0.00000 0.00000 -0.00361 D124 3.14023 0.00000 -0.00001 0.00001 0.00001 3.14024 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002044 0.000006 NO RMS Displacement 0.000333 0.000004 NO Predicted change in Energy=-3.962606D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965576 7.979173 6.699033 2 9 0 -1.993610 10.817059 2.790087 3 9 0 2.391098 9.345783 -0.041674 4 8 0 1.083736 8.428187 4.480230 5 7 0 1.110994 11.214208 5.090907 6 7 0 2.125289 10.940772 5.939614 7 7 0 2.681900 12.650301 4.565942 8 7 0 -0.489333 7.380107 6.492246 9 7 0 3.766378 4.200325 11.972520 10 6 0 3.039816 11.826770 5.584943 11 6 0 1.460407 12.231029 4.281656 12 6 0 -0.109719 10.438920 5.114100 13 6 0 -0.053259 9.196265 4.182424 14 6 0 -1.352567 8.344390 4.379548 15 6 0 -1.369712 7.119293 3.455764 16 6 0 -1.475313 7.895546 5.810110 17 6 0 -2.183711 7.277496 8.054150 18 6 0 -0.864052 7.030380 7.772095 19 6 0 2.981265 4.682292 11.262342 20 6 0 0.123656 6.433792 8.681909 21 6 0 -0.110545 6.363129 10.063645 22 6 0 0.820091 5.787391 10.912886 23 6 0 2.016408 5.274048 10.390014 24 6 0 2.265977 5.345941 9.012372 25 6 0 1.325531 5.921083 8.171973 26 6 0 0.071652 9.646023 2.730620 27 6 0 1.188198 9.285035 1.974463 28 6 0 1.302804 9.709828 0.659484 29 6 0 0.338873 10.493515 0.044145 30 6 0 -0.779681 10.860757 0.785732 31 6 0 -0.892167 10.436173 2.099964 32 1 0 3.997212 11.883633 6.085698 33 1 0 0.802803 12.631519 3.522811 34 1 0 0.898763 7.980822 5.329976 35 1 0 -2.210950 8.979292 4.143887 36 1 0 -2.733903 7.069763 8.960703 37 1 0 -1.020647 6.776539 10.485613 38 1 0 0.630933 5.740202 11.979863 39 1 0 3.190964 4.948939 8.607980 40 1 0 1.514028 5.969877 7.105409 41 1 0 1.960903 8.672322 2.421521 42 1 0 0.461969 10.806607 -0.986502 43 1 0 -1.566270 11.471985 0.357172 44 1 0 -0.941607 11.087864 4.836009 45 1 0 -0.251948 10.115027 6.146456 46 1 0 -0.489926 6.497037 3.635348 47 1 0 -2.265017 6.519251 3.637389 48 1 0 -1.371493 7.427322 2.407378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927289 0.000000 3 F 8.717724 5.423024 0.000000 4 O 4.639141 4.246570 4.795706 0.000000 5 N 5.447012 3.884594 5.610087 2.852295 0.000000 6 N 5.938408 5.186536 6.196003 3.086700 1.350505 7 N 7.633053 5.326803 5.677546 4.515277 2.192190 8 N 2.556056 5.270814 7.406273 2.760657 4.384647 9 N 9.349255 12.699438 13.141841 9.011426 10.178518 10 C 7.218721 5.845179 6.183442 4.073943 2.083184 11 C 6.596311 4.019245 5.280343 3.826607 1.345697 12 C 4.088800 3.015472 5.833613 2.422638 1.446289 13 C 4.036859 2.886268 4.882647 1.404062 2.500584 14 C 2.848717 3.008558 5.879203 2.439822 3.848509 15 C 3.715505 3.808655 5.597590 2.963467 5.059242 16 C 1.737257 4.233723 7.162101 2.932749 4.268460 17 C 1.714645 6.346260 9.526230 4.977269 5.927360 18 C 2.543240 6.358872 8.775652 4.072360 5.347335 19 C 8.188902 11.582912 12.242435 7.976803 9.178804 20 C 3.982883 7.642606 9.472164 4.749050 6.059910 21 C 4.699299 8.734305 10.829216 6.071680 7.053599 22 C 6.073857 9.959636 11.624655 6.958619 7.964321 23 C 6.764703 10.225660 11.204443 6.763433 8.011605 24 C 6.297189 9.316332 9.898997 5.606982 7.151813 25 C 4.981855 7.996998 8.962589 4.469117 6.128309 26 C 5.267964 2.374904 3.627063 2.359783 3.018343 27 C 6.425004 3.624396 2.348503 2.650277 3.666046 28 C 7.595419 4.078208 1.344817 4.035925 4.683745 29 C 7.844032 3.617368 2.352930 4.949671 5.156101 30 C 6.931724 2.343709 3.610206 4.799899 4.715306 31 C 5.611355 1.354445 4.068832 3.688070 3.682897 32 H 8.006335 6.920158 6.823853 4.796455 3.125379 33 H 6.777418 3.413075 5.101402 4.320137 2.136043 34 H 4.099687 4.781329 5.739757 0.977967 3.249151 35 H 2.845782 2.292901 6.231538 3.357349 4.114244 36 H 2.448643 7.257188 10.606069 6.041053 6.850911 37 H 4.423490 8.746061 11.360669 6.574268 7.303400 38 H 6.770157 10.821954 12.673427 7.979648 8.812089 39 H 7.122456 9.755128 9.735940 5.795161 7.479952 40 H 4.926384 7.377039 7.952785 3.622154 5.632376 41 H 6.561080 4.513747 2.589584 2.251068 3.782744 42 H 8.877494 4.504731 2.597739 5.994050 6.125543 43 H 7.374076 2.555508 4.510053 5.769475 5.444487 44 H 4.151057 2.316430 6.159023 3.361915 2.072222 45 H 3.497284 3.845965 6.772767 2.721358 2.044503 46 H 4.208532 4.651680 5.471393 2.630508 5.189731 47 H 3.463499 4.388933 6.572989 3.945701 5.962616 48 H 4.611285 3.467538 4.882155 3.365500 5.263514 6 7 8 9 10 6 N 0.000000 7 N 2.262582 0.000000 8 N 4.451964 6.445332 0.000000 9 N 9.193626 11.288737 7.632528 0.000000 10 C 1.321795 1.358186 5.748991 9.974552 0.000000 11 C 2.203555 1.322366 5.676235 11.356016 2.087226 12 C 2.434870 3.603307 3.376349 10.048986 3.473815 13 C 3.298043 4.422504 2.970500 10.011725 4.295780 14 C 4.611994 5.903603 2.477601 10.051373 5.733496 15 C 5.743539 6.945510 3.172273 10.365082 6.792472 16 C 4.717468 6.437240 1.305046 8.894115 5.990960 17 C 6.038074 8.044178 2.306727 7.760552 7.353782 18 C 5.252172 7.378123 1.378672 6.862483 6.559662 19 C 8.260309 10.412519 6.486683 1.163206 9.125779 20 C 5.642658 7.882308 2.462903 5.393136 6.868726 21 C 6.554495 8.806306 3.732642 4.832397 7.735303 22 C 7.279719 9.531504 4.877846 3.510301 8.353936 23 C 7.206225 9.421879 5.089874 2.592219 8.189886 24 C 6.384651 8.561390 4.252128 3.510857 7.372058 25 C 5.551605 7.754068 2.871230 4.833519 6.671480 26 C 4.023859 4.382634 4.427066 11.345455 4.659701 27 C 4.397957 4.502435 5.182010 11.509232 4.787951 28 C 5.483746 5.080226 6.531499 12.822192 5.635495 29 C 6.176396 5.530654 7.208137 13.915392 6.306592 30 C 5.916734 5.429088 6.690556 13.790295 6.209200 31 C 4.909437 4.874152 5.366000 12.572000 5.435009 32 H 2.101053 2.151159 6.369938 9.682002 1.081941 33 H 3.232419 2.149298 6.169643 12.299000 3.147100 34 H 3.261491 5.056417 1.907496 8.163257 4.409130 35 H 5.086748 6.131428 3.322071 10.947807 6.144535 36 H 6.908215 8.932371 3.350774 7.717407 8.207356 37 H 6.921262 9.124278 4.073520 5.635902 8.124577 38 H 8.109478 10.340317 5.835942 3.493178 9.151176 39 H 6.645141 8.712531 4.891982 3.494518 7.514397 40 H 5.142228 7.241607 2.525504 5.647404 6.240436 41 H 4.189256 4.576318 4.923849 10.699537 4.595850 42 H 7.124304 6.257550 8.281157 14.916378 7.132315 43 H 6.713676 6.095008 7.452677 14.704777 6.976496 44 H 3.262733 3.955243 4.085968 10.978757 4.118083 45 H 2.525053 4.187254 2.766896 9.223539 3.752475 46 H 5.647634 6.984922 2.990264 9.638436 6.683266 47 H 6.642655 7.932463 3.470496 10.546543 7.752675 48 H 6.086748 6.954775 4.179304 11.327099 6.993690 11 12 13 14 15 11 C 0.000000 12 C 2.523869 0.000000 13 C 3.392760 1.554155 0.000000 14 C 4.798788 2.543873 1.566127 0.000000 15 C 5.900976 3.918875 2.564157 1.534450 0.000000 16 C 5.454451 2.969516 2.522592 1.504338 2.481263 17 C 7.214485 4.789565 4.817755 3.915579 4.672556 18 C 6.680795 4.387721 4.270150 3.670782 4.346759 19 C 10.393575 8.971835 8.928019 8.919972 9.263511 20 C 7.399803 5.368871 5.282795 4.933551 5.478380 21 C 8.386390 6.411714 6.528300 6.146297 6.769149 22 C 9.268424 7.491808 7.594885 7.344602 7.885294 23 C 9.274738 7.683202 7.628990 7.543387 7.934391 24 C 8.392440 6.839509 6.597897 6.599061 6.873056 25 C 7.414053 5.641044 5.342694 5.237090 5.562613 26 C 3.319128 2.518443 1.524999 2.538033 2.997954 27 C 3.751816 3.587946 2.534598 3.622808 3.664368 28 C 4.416042 4.729736 3.809693 4.770147 4.655362 29 C 4.715219 5.090054 4.354535 5.125956 5.093504 30 C 4.372313 4.400177 3.851719 4.424457 4.634195 31 C 3.676397 3.114040 2.564718 3.127943 3.614960 32 H 3.132193 4.460727 5.220221 6.637569 7.643256 33 H 1.081056 2.858740 3.601236 4.874331 5.925282 34 H 4.413465 2.665686 1.923674 2.470624 3.066086 35 H 4.906285 2.736237 2.168915 1.093370 2.154250 36 H 8.131690 5.747514 5.877059 4.951741 5.671669 37 H 8.625322 6.564753 6.820638 6.312872 7.046851 38 H 10.103527 8.352557 8.556433 8.275315 8.863675 39 H 8.645273 7.296684 6.939042 7.074772 7.214952 40 H 6.868659 5.155018 4.627073 4.613675 4.791348 41 H 4.046603 3.828619 2.726196 3.862706 3.817663 42 H 5.547914 6.138352 5.438425 6.176533 6.056820 43 H 5.013831 5.081056 4.701134 5.099709 5.346572 44 H 2.717315 1.091101 2.189630 2.811387 4.223495 45 H 3.299560 1.091281 2.177388 2.732852 4.178952 46 H 6.090992 4.227257 2.788513 2.170414 1.092464 47 H 6.849691 4.710603 3.515017 2.171289 1.092982 48 H 5.882872 4.241242 2.831553 2.175047 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433009 0.000000 18 C 2.229694 1.371904 0.000000 19 C 7.740343 6.610942 5.699281 0.000000 20 C 3.597313 2.535717 1.469438 4.229930 0.000000 21 C 4.722654 3.028557 2.502838 3.717711 1.403224 22 C 5.979257 4.406314 3.774377 2.452353 2.424894 23 C 6.327708 5.206828 4.270276 1.429013 2.800918 24 C 5.545468 4.944574 3.764665 2.452434 2.425317 25 C 4.161926 3.764109 2.486909 3.718392 1.402643 26 C 3.865298 6.247924 5.756179 10.290518 6.763060 27 C 4.872079 7.236199 6.550399 10.519744 7.365641 28 C 6.126867 8.529544 7.903413 11.853858 8.745405 29 C 6.579290 8.992574 8.553452 12.907381 9.546655 30 C 5.875436 8.224413 7.967947 12.730966 9.097453 31 C 4.534316 6.862773 6.616138 11.491726 7.770003 32 H 6.777117 7.955822 7.073181 8.926875 7.172553 33 H 5.731578 7.623508 7.225481 11.306469 8.092550 34 H 2.423641 4.173420 3.158291 7.100005 3.772207 35 H 2.119426 4.264624 4.333161 9.802842 5.702947 36 H 3.491734 1.080603 2.216006 6.607624 2.940719 37 H 4.828999 2.741475 2.729861 4.583064 2.163390 38 H 6.866413 5.069192 4.648102 2.675457 3.408063 39 H 6.187464 5.883540 4.634033 2.675951 3.408611 40 H 3.784463 4.035251 2.687825 4.592467 2.152604 41 H 4.888097 7.130910 6.269369 9.753030 6.897750 42 H 7.643381 10.059207 9.629707 13.924377 10.616692 43 H 6.521788 8.787402 8.671911 13.627279 9.876259 44 H 3.380031 5.139860 5.008971 9.885243 6.130752 45 H 2.556530 3.927161 3.540116 8.132685 4.485655 46 H 2.767021 4.796232 4.187732 8.574001 5.084118 47 H 2.690453 4.482112 4.395424 9.435984 5.582137 48 H 3.436364 5.706854 5.403263 10.241683 6.526278 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411751 1.402886 0.000000 24 C 2.790646 2.428460 1.401911 0.000000 25 C 2.415811 2.790331 2.411571 1.386181 0.000000 26 C 8.036408 9.077372 9.031200 7.922511 6.712356 27 C 8.698226 9.605437 9.359244 8.136966 7.052954 28 C 10.081478 10.988666 10.717677 9.473222 8.413834 29 C 10.846771 11.853636 11.708713 10.518571 9.377751 30 C 10.332283 11.439299 11.457385 10.361797 9.131750 31 C 8.978910 10.109925 10.189812 9.146896 7.885018 32 H 7.948188 8.400000 8.132486 7.369125 6.858748 33 H 9.105462 10.072517 10.137244 9.238821 8.180337 34 H 5.103260 5.998851 5.846345 4.729895 3.535761 35 H 6.804378 8.074329 8.403184 7.546274 6.171290 36 H 2.932204 4.252806 5.275696 5.288953 4.291918 37 H 1.085012 2.132907 3.389738 3.875429 3.404305 38 H 2.147025 1.084642 2.159736 3.410984 3.874946 39 H 3.875417 3.411251 2.158918 1.084779 2.148257 40 H 3.397800 3.874497 3.394878 2.142716 1.084191 41 H 8.247748 9.040330 8.663039 7.388992 6.406303 42 H 11.923843 12.919606 12.745612 11.534765 10.415938 43 H 11.065043 12.224255 12.325093 11.275061 10.012299 44 H 7.095207 8.253910 8.567221 7.791038 6.554708 45 H 5.425966 6.526604 6.825563 6.107176 4.917350 46 H 6.440875 7.428478 7.307731 6.150805 4.920220 47 H 6.779594 7.936395 8.091915 7.127201 5.814834 48 H 7.832045 8.935103 8.935152 7.822357 6.540126 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410272 1.386634 0.000000 29 C 2.829628 2.430618 1.386351 0.000000 30 C 2.446004 2.787209 2.382714 1.391396 0.000000 31 C 1.396785 2.380922 2.724052 2.396902 1.385688 32 H 5.627919 5.616540 6.436541 7.198349 7.207955 33 H 3.174167 3.707407 4.121277 4.109429 3.623735 34 H 3.195882 3.611677 4.996620 5.879380 5.635721 35 H 2.766247 4.044018 5.002121 5.059876 4.106780 36 H 7.302205 8.312512 9.600791 10.033396 9.220671 37 H 8.340682 9.143917 10.514534 11.166399 10.527421 38 H 10.055681 10.629412 12.015004 12.850706 12.390257 39 H 8.144696 8.174126 9.455675 10.593206 10.578430 40 H 5.893494 6.117437 7.455320 8.467923 8.313851 41 H 2.147767 1.082751 2.148088 3.405823 3.869865 42 H 3.913604 3.407331 2.149232 1.084165 2.164588 43 H 3.413236 3.871108 3.380559 2.164477 1.084428 44 H 2.745590 3.996837 4.937583 4.995482 4.059869 45 H 3.463035 4.490927 5.717368 6.142517 5.438012 46 H 3.324157 3.653433 4.731985 5.436495 5.219801 47 H 4.007362 4.726476 5.637113 5.957047 5.402485 48 H 2.666418 3.192261 3.926428 4.232229 3.842975 31 32 33 34 35 31 C 0.000000 32 H 6.472035 0.000000 33 H 3.117204 4.163169 0.000000 34 H 4.434992 5.040182 4.990395 0.000000 35 H 2.835367 7.123699 4.775689 3.474775 0.000000 36 H 7.860944 8.760531 8.544712 5.216174 5.207831 37 H 9.150330 8.403605 9.278275 5.631610 6.818097 38 H 11.044653 9.155040 10.910615 7.022329 8.942624 39 H 9.441184 7.423067 9.517578 5.019144 8.084092 40 H 7.126854 6.494499 7.597258 2.752201 5.630511 41 H 3.369655 5.280650 4.269576 3.172606 4.523840 42 H 3.390750 7.979595 4.876513 6.933524 6.066668 43 H 2.136503 7.996111 4.120473 6.556934 4.579119 44 H 2.813021 5.156249 2.674010 3.644815 2.556626 45 H 4.109392 4.602936 3.785333 2.558438 3.022890 46 H 4.246880 7.426576 6.270223 2.646099 3.063026 47 H 4.426134 8.601530 6.839917 3.874345 2.512223 48 H 3.062261 7.887441 5.749385 3.741925 2.475634 36 37 38 39 40 36 H 0.000000 37 H 2.312266 0.000000 38 H 4.712237 2.456521 0.000000 39 H 6.302885 4.960172 4.306908 0.000000 40 H 4.764114 4.301287 4.959124 2.472276 0.000000 41 H 8.207942 8.804160 10.086033 7.324542 5.426022 42 H 11.096148 12.249450 13.922056 11.567790 9.485769 43 H 9.734664 11.177219 13.144123 11.543710 9.235807 44 H 6.030801 7.107165 9.061182 8.306161 6.113437 45 H 4.832569 5.528534 7.344877 6.678414 4.606575 46 H 5.807138 6.876476 8.453404 6.377509 4.041664 47 H 5.372206 6.965116 8.865118 7.545885 5.158503 48 H 6.702991 8.111997 9.924139 8.087389 5.702795 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953846 2.522289 0.000000 44 H 4.482093 5.995896 4.538473 0.000000 45 H 4.566535 7.201878 6.089711 1.771810 0.000000 46 H 3.494539 6.390618 6.054342 4.766686 4.410459 47 H 4.896167 6.870098 5.981441 4.905133 4.824673 48 H 3.557399 5.128311 4.538786 4.413912 4.738970 46 47 48 46 H 0.000000 47 H 1.775232 0.000000 48 H 1.774965 1.770848 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293473 0.0722096 0.0655501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1772875953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000363 -0.000070 0.000127 Rot= 1.000000 0.000004 -0.000006 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1332. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2723 2658. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 5 cycles NFock= 5 Conv=0.94D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002264 0.000002742 -0.000001588 2 9 -0.000001121 0.000002386 0.000002210 3 9 -0.000002497 0.000000710 0.000001774 4 8 -0.000004916 -0.000000462 0.000008548 5 7 0.000007422 -0.000010055 -0.000004420 6 7 -0.000006785 0.000005025 0.000004294 7 7 0.000001201 -0.000003946 0.000000157 8 7 0.000003819 -0.000002905 0.000003669 9 7 0.000000968 -0.000003249 0.000000313 10 6 0.000004362 -0.000000332 -0.000003583 11 6 -0.000001414 0.000009400 0.000004193 12 6 -0.000000908 0.000004203 0.000001980 13 6 -0.000001111 -0.000009354 0.000002490 14 6 0.000003258 0.000007135 0.000000408 15 6 -0.000001569 -0.000000188 -0.000001115 16 6 -0.000004859 -0.000001177 -0.000000392 17 6 0.000000252 -0.000004390 0.000004489 18 6 -0.000000760 0.000004710 -0.000006517 19 6 -0.000003298 0.000000462 -0.000003558 20 6 -0.000000424 -0.000000687 0.000000040 21 6 0.000000889 -0.000001560 0.000002995 22 6 -0.000003289 0.000000225 0.000000327 23 6 0.000002836 -0.000002740 -0.000001785 24 6 0.000000424 -0.000001865 0.000000313 25 6 -0.000000573 -0.000000798 -0.000001404 26 6 -0.000000632 0.000001652 -0.000001069 27 6 -0.000001732 0.000000737 0.000000767 28 6 0.000003980 -0.000000343 -0.000003823 29 6 -0.000001470 0.000001104 0.000001624 30 6 -0.000000465 0.000001428 0.000000549 31 6 0.000003599 -0.000001983 -0.000000376 32 1 0.000000802 -0.000001907 0.000000339 33 1 0.000001231 -0.000000539 0.000000478 34 1 0.000001362 0.000004084 -0.000010696 35 1 0.000000197 0.000000097 -0.000000044 36 1 -0.000000952 0.000001038 -0.000000298 37 1 0.000000229 -0.000000397 -0.000000437 38 1 -0.000000044 -0.000001046 -0.000000577 39 1 -0.000000663 -0.000001220 -0.000001436 40 1 -0.000000395 -0.000000333 -0.000000460 41 1 -0.000000020 -0.000000022 -0.000000147 42 1 -0.000000012 0.000001183 0.000000046 43 1 0.000000439 0.000001315 0.000000872 44 1 0.000000963 0.000000525 0.000001290 45 1 0.000000824 -0.000001048 -0.000000756 46 1 -0.000000504 0.000000097 0.000000067 47 1 -0.000000396 0.000001575 0.000000457 48 1 -0.000000510 0.000000712 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010696 RMS 0.000002906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011374 RMS 0.000001289 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= -3.58D-09 DEPred=-3.96D-09 R= 9.05D-01 Trust test= 9.05D-01 RLast= 1.18D-03 DXMaxT set to 7.55D-02 ITU= 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00175 0.00239 0.00311 0.00374 0.00682 Eigenvalues --- 0.00861 0.00959 0.01311 0.01505 0.01623 Eigenvalues --- 0.01794 0.01888 0.02043 0.02067 0.02089 Eigenvalues --- 0.02128 0.02138 0.02173 0.02173 0.02184 Eigenvalues --- 0.02191 0.02202 0.02205 0.02209 0.02228 Eigenvalues --- 0.02235 0.02255 0.02259 0.02274 0.02432 Eigenvalues --- 0.02479 0.02487 0.03074 0.03810 0.04550 Eigenvalues --- 0.04606 0.04890 0.05197 0.05451 0.05542 Eigenvalues --- 0.05605 0.05942 0.06234 0.06558 0.06957 Eigenvalues --- 0.07354 0.08442 0.08527 0.09629 0.12659 Eigenvalues --- 0.14952 0.15652 0.15728 0.15945 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16031 0.16060 0.16167 0.16815 0.18457 Eigenvalues --- 0.18981 0.19543 0.20618 0.22027 0.22273 Eigenvalues --- 0.22704 0.22908 0.23227 0.23460 0.23832 Eigenvalues --- 0.24019 0.24602 0.24832 0.24972 0.25013 Eigenvalues --- 0.25063 0.25154 0.25740 0.25790 0.27160 Eigenvalues --- 0.27751 0.28780 0.29267 0.29479 0.30718 Eigenvalues --- 0.31245 0.33292 0.34069 0.34463 0.34534 Eigenvalues --- 0.34576 0.34697 0.34783 0.34908 0.35326 Eigenvalues --- 0.35415 0.35449 0.35477 0.35486 0.35494 Eigenvalues --- 0.35669 0.35858 0.35945 0.36085 0.36350 Eigenvalues --- 0.39716 0.40040 0.41058 0.41641 0.42338 Eigenvalues --- 0.42939 0.43698 0.45374 0.46208 0.46564 Eigenvalues --- 0.46694 0.46781 0.46948 0.47567 0.47658 Eigenvalues --- 0.47789 0.48026 0.49647 0.51269 0.52163 Eigenvalues --- 0.52955 0.54020 0.55274 0.57033 0.59306 Eigenvalues --- 0.63047 0.67212 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=-1.63969517D-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: 1.20704 -0.20704 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011792 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 3.28294 -0.00000 -0.00001 -0.00001 -0.00001 3.28293 R2 3.24021 0.00000 -0.00000 0.00000 0.00000 3.24021 R3 2.55953 0.00000 0.00000 0.00000 0.00001 2.55953 R4 2.54134 -0.00000 -0.00000 -0.00000 -0.00001 2.54133 R5 2.65329 -0.00001 -0.00000 -0.00001 -0.00001 2.65328 R6 1.84809 -0.00001 -0.00000 -0.00002 -0.00002 1.84807 R7 2.55209 -0.00000 -0.00000 -0.00001 -0.00001 2.55208 R8 2.54300 0.00000 0.00000 0.00000 0.00001 2.54301 R9 2.73309 0.00000 -0.00000 -0.00000 -0.00000 2.73309 R10 2.49783 0.00000 0.00000 0.00000 0.00000 2.49783 R11 2.56660 -0.00000 -0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 -0.00000 -0.00000 -0.00000 2.49891 R13 2.46618 0.00000 0.00000 0.00000 0.00001 2.46619 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 -0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 -0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00001 0.00001 2.93694 R19 2.06188 -0.00000 -0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95955 -0.00000 -0.00000 -0.00002 -0.00002 2.95953 R22 2.88183 0.00000 0.00001 0.00000 0.00001 2.88184 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 -0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 -0.00000 0.00000 -0.00000 2.04204 R31 2.77683 0.00000 -0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 -0.00000 -0.00000 -0.00000 2.70044 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65061 0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61764 -0.00000 -0.00000 -0.00000 -0.00001 2.61763 R36 2.05038 -0.00000 -0.00000 -0.00000 -0.00000 2.05038 R37 2.65107 0.00000 0.00000 0.00000 0.00001 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 0.00000 2.04968 R39 2.64923 -0.00000 -0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 -0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 -0.00000 0.00000 -0.00000 2.04610 R47 2.61982 0.00000 -0.00000 0.00000 -0.00000 2.61982 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 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85602 -0.00000 -0.00000 0.00000 0.00000 1.85602 A3 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11215 -0.00000 -0.00000 0.00000 0.00000 2.11215 A5 2.25731 0.00000 -0.00000 0.00000 -0.00000 2.25731 A6 1.78779 0.00000 -0.00000 -0.00000 -0.00000 1.78779 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96067 -0.00000 -0.00000 -0.00001 -0.00001 1.96066 A9 2.01022 -0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12149 -0.00000 -0.00000 -0.00000 -0.00001 2.12148 A11 2.15145 0.00000 0.00000 0.00000 0.00001 2.15145 A12 1.92851 -0.00000 -0.00000 -0.00000 -0.00000 1.92851 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 1.96962 0.00000 -0.00000 0.00001 0.00000 1.96963 A16 1.89716 -0.00000 0.00001 -0.00001 -0.00000 1.89716 A17 1.85905 0.00000 -0.00000 0.00000 0.00000 1.85905 A18 1.92886 0.00000 0.00000 0.00000 0.00001 1.92887 A19 1.91190 -0.00000 -0.00000 -0.00001 -0.00001 1.91189 A20 1.89470 0.00000 -0.00000 0.00000 0.00000 1.89470 A21 1.91736 0.00000 -0.00000 0.00000 0.00000 1.91736 A22 1.92578 0.00000 0.00000 0.00001 0.00001 1.92579 A23 1.87227 -0.00000 -0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91544 -0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92645 -0.00000 -0.00000 -0.00001 -0.00001 1.92644 A27 1.94741 0.00000 0.00000 0.00000 0.00000 1.94741 A28 1.92803 0.00000 0.00000 0.00001 0.00001 1.92804 A29 1.88425 -0.00000 -0.00000 -0.00000 -0.00001 1.88424 A30 1.91068 -0.00000 -0.00000 -0.00001 -0.00002 1.91067 A31 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A32 1.89037 0.00000 -0.00000 0.00001 0.00001 1.89038 A33 1.92495 -0.00000 -0.00000 -0.00000 -0.00001 1.92494 A34 1.92562 -0.00000 0.00000 -0.00001 -0.00000 1.92562 A35 1.93111 0.00000 0.00000 0.00001 0.00001 1.93112 A36 1.89616 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Maximum Force 0.000011 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000680 0.000006 NO RMS Displacement 0.000118 0.000004 NO Predicted change in Energy=-1.629383D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965512 7.979329 6.699105 2 9 0 -1.993586 10.817065 2.790070 3 9 0 2.391071 9.345651 -0.041701 4 8 0 1.083769 8.428251 4.480263 5 7 0 1.110989 11.214303 5.090851 6 7 0 2.125266 10.940963 5.939603 7 7 0 2.681853 12.650420 4.565831 8 7 0 -0.489308 7.380119 6.492280 9 7 0 3.766289 4.200067 11.972482 10 6 0 3.039788 11.826942 5.584866 11 6 0 1.460352 12.231142 4.281596 12 6 0 -0.109706 10.438989 5.114079 13 6 0 -0.053231 9.196302 4.182439 14 6 0 -1.352525 8.344429 4.379587 15 6 0 -1.369670 7.119304 3.455836 16 6 0 -1.475277 7.895604 5.810155 17 6 0 -2.183674 7.277603 8.054212 18 6 0 -0.864029 7.030426 7.772136 19 6 0 2.981204 4.682102 11.262318 20 6 0 0.123659 6.433782 8.681936 21 6 0 -0.110607 6.362953 10.063655 22 6 0 0.820007 5.787160 10.912877 23 6 0 2.016374 5.273921 10.390008 24 6 0 2.266006 5.345977 9.012386 25 6 0 1.325579 5.921175 8.172004 26 6 0 0.071669 9.646013 2.730615 27 6 0 1.188200 9.284988 1.974455 28 6 0 1.302792 9.709730 0.659456 29 6 0 0.338857 10.493402 0.044105 30 6 0 -0.779686 10.860677 0.785695 31 6 0 -0.892156 10.436139 2.099942 32 1 0 3.997184 11.883839 6.085617 33 1 0 0.802742 12.631584 3.522731 34 1 0 0.898785 7.980866 5.329985 35 1 0 -2.210906 8.979326 4.143905 36 1 0 -2.733873 7.069920 8.960772 37 1 0 -1.020750 6.776270 10.485625 38 1 0 0.630796 5.739842 11.979839 39 1 0 3.191028 4.949057 8.607993 40 1 0 1.514131 5.970093 7.105456 41 1 0 1.960908 8.672292 2.421529 42 1 0 0.461941 10.806459 -0.986555 43 1 0 -1.566277 11.471895 0.357125 44 1 0 -0.941611 11.087909 4.835986 45 1 0 -0.251913 10.115114 6.146443 46 1 0 -0.489881 6.497056 3.635444 47 1 0 -2.264972 6.519266 3.637485 48 1 0 -1.371449 7.427294 2.407438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927265 0.000000 3 F 8.717700 5.423025 0.000000 4 O 4.639124 4.246563 4.795709 0.000000 5 N 5.446962 3.884556 5.610130 2.852305 0.000000 6 N 5.938362 5.186507 6.196101 3.086764 1.350501 7 N 7.633000 5.326749 5.677623 4.515296 2.192189 8 N 2.556054 5.270845 7.406269 2.760682 4.384737 9 N 9.349251 12.699509 13.141874 9.011482 10.178752 10 C 7.218676 5.845134 6.183518 4.073973 2.083182 11 C 6.596252 4.019198 5.280454 3.826652 1.345701 12 C 4.088749 3.015454 5.833638 2.422637 1.446287 13 C 4.036832 2.886268 4.882651 1.404055 2.500589 14 C 2.848717 3.008563 5.879179 2.439814 3.848503 15 C 3.715528 3.808668 5.597549 2.963470 5.059245 16 C 1.737251 4.233733 7.162088 2.932753 4.268481 17 C 1.714645 6.346268 9.526223 4.977276 5.927387 18 C 2.543235 6.358893 8.775648 4.072378 5.347412 19 C 8.188899 11.582975 12.242459 7.976852 9.179018 20 C 3.982878 7.642642 9.472169 4.749081 6.060041 21 C 4.699293 8.734401 10.829271 6.071759 7.053841 22 C 6.073849 9.959731 11.624710 6.958696 7.964580 23 C 6.764702 10.225717 11.204461 6.763478 8.011800 24 C 6.297190 9.316338 9.898966 5.606981 7.151906 25 C 4.981856 7.996988 8.962548 4.469100 6.128357 26 C 5.267942 2.374905 3.627062 2.359780 3.018350 27 C 6.424981 3.624396 2.348503 2.650279 3.666080 28 C 7.595398 4.078212 1.344814 4.035930 4.683779 29 C 7.844006 3.617370 2.352930 4.949671 5.156115 30 C 6.931697 2.343709 3.610206 4.799896 4.715301 31 C 5.611330 1.354448 4.068831 3.688065 3.682888 32 H 8.006292 6.920113 6.823930 4.796482 3.125374 33 H 6.777357 3.413022 5.101502 4.320168 2.136048 34 H 4.099669 4.781318 5.739736 0.977957 3.249205 35 H 2.845781 2.292898 6.231508 3.357337 4.114221 36 H 2.448636 7.257181 10.606060 6.041060 6.850924 37 H 4.423482 8.746200 11.360759 6.574376 7.303701 38 H 6.770147 10.822081 12.673510 7.979747 8.812404 39 H 7.122457 9.755100 9.735871 5.795126 7.479984 40 H 4.926393 7.376976 7.952690 3.622070 5.632309 41 H 6.561057 4.513745 2.589586 2.251070 3.782786 42 H 8.877469 4.504733 2.597740 5.994051 6.125558 43 H 7.374048 2.555507 4.510053 5.769470 5.444471 44 H 4.150983 2.316416 6.159064 3.361917 2.072220 45 H 3.497232 3.845959 6.772781 2.721343 2.044503 46 H 4.208551 4.651694 5.471360 2.630515 5.189741 47 H 3.463532 4.388944 6.572944 3.945702 5.962613 48 H 4.611310 3.467565 4.882104 3.365504 5.263519 6 7 8 9 10 6 N 0.000000 7 N 2.262583 0.000000 8 N 4.452085 6.445428 0.000000 9 N 9.193926 11.289063 7.632526 0.000000 10 C 1.321797 1.358185 5.749100 9.974902 0.000000 11 C 2.203556 1.322365 5.676330 11.356287 2.087225 12 C 2.434865 3.603304 3.376421 10.049139 3.473811 13 C 3.298078 4.422511 2.970530 10.011787 4.295793 14 C 4.612014 5.903596 2.477602 10.051371 5.733499 15 C 5.743584 6.945514 3.172232 10.365003 6.792491 16 C 4.717507 6.437262 1.305049 8.894115 5.990992 17 C 6.038107 8.044209 2.306732 7.760550 7.353822 18 C 5.252272 7.378211 1.378670 6.862485 6.559764 19 C 8.260585 10.412811 6.486680 1.163206 9.126096 20 C 5.642828 7.882466 2.462900 5.393138 6.868903 21 C 6.554778 8.806596 3.732661 4.832393 7.735613 22 C 7.280030 9.531830 4.877858 3.510300 8.354286 23 C 7.206478 9.422135 5.089872 2.592218 8.190168 24 C 6.384801 8.561523 4.252109 3.510858 7.372214 25 C 5.551701 7.754141 2.871203 4.833520 6.671573 26 C 4.023899 4.382641 4.427087 11.345513 4.659714 27 C 4.398039 4.502484 5.182017 11.509279 4.788003 28 C 5.483827 5.080279 6.531505 12.822237 5.635548 29 C 6.176444 5.530674 7.208145 13.915442 6.306614 30 C 5.916753 5.429076 6.690569 13.790353 6.209194 31 C 4.909448 4.874135 5.366021 12.572063 5.434999 32 H 2.101051 2.151160 6.370046 9.682400 1.081941 33 H 3.232420 2.149296 6.169724 12.299244 3.147098 34 H 3.261605 5.056481 1.907519 8.163320 4.409213 35 H 5.086742 6.131399 3.322082 10.947822 6.144516 36 H 6.908232 8.932389 3.350782 7.717420 8.207384 37 H 6.921590 9.124630 4.073557 5.635895 8.124943 38 H 8.109843 10.340717 5.835961 3.493176 9.151596 39 H 6.645231 8.712595 4.891951 3.494524 7.514484 40 H 5.142203 7.241549 2.525456 5.647402 6.240393 41 H 4.189359 4.576385 4.923849 10.699575 4.595923 42 H 7.124353 6.257571 8.281162 14.916426 7.132339 43 H 6.713676 6.094977 7.452692 14.704838 6.976473 44 H 3.262713 3.955239 4.086024 10.978901 4.118073 45 H 2.525033 4.187254 2.766976 9.223691 3.752468 46 H 5.647695 6.984941 2.990203 9.638327 6.683300 47 H 6.642691 7.932461 3.470433 10.546420 7.752689 48 H 6.086795 6.954779 4.179274 11.327021 6.993708 11 12 13 14 15 11 C 0.000000 12 C 2.523871 0.000000 13 C 3.392790 1.554160 0.000000 14 C 4.798794 2.543867 1.566116 0.000000 15 C 5.900999 3.918876 2.564154 1.534452 0.000000 16 C 5.454475 2.969531 2.522596 1.504340 2.481253 17 C 7.214507 4.789581 4.817760 3.915583 4.672550 18 C 6.680874 4.387776 4.270168 3.670779 4.346725 19 C 10.393820 8.971974 8.928073 8.919969 9.263435 20 C 7.399941 5.368962 5.282829 4.933548 5.478329 21 C 8.386642 6.411893 6.528389 6.146319 6.769090 22 C 9.268702 7.491992 7.594971 7.344617 7.885224 23 C 9.274955 7.683331 7.629040 7.543386 7.934322 24 C 8.392554 6.839560 6.597898 6.599039 6.872996 25 C 7.414117 5.641063 5.342678 5.237063 5.562564 26 C 3.319168 2.518454 1.525003 2.538022 2.997942 27 C 3.751905 3.587968 2.534603 3.622788 3.664338 28 C 4.416134 4.729760 3.809701 4.770129 4.655331 29 C 4.715275 5.090068 4.354539 5.125940 5.093477 30 C 4.372330 4.400182 3.851721 4.424444 4.634178 31 C 3.676404 3.114042 2.564719 3.127934 3.614950 32 H 3.132192 4.460720 5.220230 6.637571 7.643276 33 H 1.081056 2.858745 3.601259 4.874328 5.925291 34 H 4.413539 2.665715 1.923664 2.470594 3.066042 35 H 4.906262 2.736220 2.168900 1.093370 2.154252 36 H 8.131693 5.747515 5.877057 4.951742 5.671667 37 H 8.625630 6.564985 6.820763 6.312916 7.046798 38 H 10.103865 8.352783 8.556544 8.275341 8.863600 39 H 8.645329 7.296687 6.939009 7.074734 7.214892 40 H 6.868611 5.154945 4.626994 4.613627 4.791317 41 H 4.046705 3.828640 2.726197 3.862684 3.817631 42 H 5.547969 6.138366 5.438428 6.176516 6.056793 43 H 5.013822 5.081053 4.701134 5.099699 5.346561 44 H 2.717307 1.091100 2.189639 2.811376 4.223491 45 H 3.299558 1.091281 2.177384 2.732847 4.178950 46 H 6.091032 4.227260 2.788511 2.170413 1.092465 47 H 6.849704 4.710597 3.515009 2.171288 1.092981 48 H 5.882900 4.241250 2.831557 2.175055 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433011 0.000000 18 C 2.229691 1.371905 0.000000 19 C 7.740343 6.610941 5.699283 0.000000 20 C 3.597311 2.535716 1.469438 4.229932 0.000000 21 C 4.722669 3.028539 2.502843 3.717708 1.403227 22 C 5.979267 4.406301 3.774380 2.452353 2.424896 23 C 6.327709 5.206830 4.270280 1.429011 2.800921 24 C 5.545456 4.944585 3.764666 2.452434 2.425318 25 C 4.161910 3.764123 2.486909 3.718392 1.402643 26 C 3.865300 6.247929 5.756193 10.290567 6.763088 27 C 4.872073 7.236198 6.550404 10.519783 7.365658 28 C 6.126861 8.529543 7.903417 11.853894 8.745420 29 C 6.579283 8.992571 8.553455 12.907421 9.546672 30 C 5.875432 8.224411 7.967954 12.731014 9.097475 31 C 4.534317 6.862776 6.616151 11.491780 7.770031 32 H 6.777148 7.955865 7.073286 8.927232 7.172740 33 H 5.731595 7.623523 7.225548 11.306687 8.092670 34 H 2.423634 4.173433 3.158314 7.100063 3.772249 35 H 2.119433 4.264634 4.333168 9.802855 5.702957 36 H 3.491733 1.080603 2.216017 6.607640 2.940733 37 H 4.829029 2.741441 2.729869 4.583059 2.163393 38 H 6.866429 5.069171 4.648105 2.675456 3.408065 39 H 6.187442 5.883555 4.634032 2.675954 3.408611 40 H 3.784436 4.035279 2.687827 4.592464 2.152604 41 H 4.888088 7.130907 6.269369 9.753060 6.897761 42 H 7.643373 10.059203 9.629708 13.924415 10.616706 43 H 6.521785 8.787401 8.671919 13.627330 9.876282 44 H 3.380032 5.139857 5.009008 9.885373 6.130826 45 H 2.556547 3.927181 3.540179 8.132825 4.485754 46 H 2.767004 4.796217 4.187683 8.573897 5.084045 47 H 2.690431 4.482093 4.395368 9.435869 5.582056 48 H 3.436361 5.706852 5.403236 10.241610 6.526234 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411751 1.402889 0.000000 24 C 2.790644 2.428460 1.401909 0.000000 25 C 2.415810 2.790330 2.411571 1.386181 0.000000 26 C 8.036491 9.077454 9.031244 7.922505 6.712334 27 C 8.698295 9.605506 9.359277 8.136950 7.052923 28 C 10.081546 10.988734 10.717707 9.473203 8.413802 29 C 10.846843 11.853709 11.708747 10.518553 9.377720 30 C 10.332363 11.439380 11.457427 10.361786 9.131724 31 C 8.978997 10.110011 10.189860 9.146892 7.884998 32 H 7.948517 8.400381 8.132799 7.369302 6.858853 33 H 9.105692 10.072770 10.137436 9.238914 8.180385 34 H 5.103346 5.998936 5.846400 4.729906 3.535753 35 H 6.804418 8.074363 8.403198 7.546263 6.171272 36 H 2.932180 4.252794 5.275715 5.288992 4.291960 37 H 1.085012 2.132902 3.389737 3.875427 3.404305 38 H 2.147023 1.084642 2.159738 3.410984 3.874946 39 H 3.875416 3.411253 2.158918 1.084779 2.148256 40 H 3.397801 3.874496 3.394876 2.142713 1.084191 41 H 8.247807 9.040389 8.663063 7.388969 6.406267 42 H 11.923912 12.919677 12.745643 11.534745 10.415905 43 H 11.065125 12.224339 12.325138 11.275053 10.012276 44 H 7.095372 8.254080 8.567339 7.791079 6.554717 45 H 5.426162 6.526798 6.825696 6.107227 4.917367 46 H 6.440786 7.428377 7.307634 6.150724 4.920154 47 H 6.779482 7.936271 8.091809 7.127126 5.814777 48 H 7.831998 8.935043 8.935087 7.822295 6.540074 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410275 1.386636 0.000000 29 C 2.829627 2.430617 1.386351 0.000000 30 C 2.446002 2.787207 2.382715 1.391397 0.000000 31 C 1.396784 2.380920 2.724054 2.396901 1.385687 32 H 5.627929 5.616589 6.436592 7.198370 7.207948 33 H 3.174201 3.707484 4.121362 4.109482 3.623748 34 H 3.195867 3.611659 4.996603 5.879361 5.635703 35 H 2.766227 4.043991 5.002095 5.059849 4.106756 36 H 7.302203 8.312509 9.600787 10.033386 9.220660 37 H 8.340803 9.144023 10.514640 11.166510 10.527542 38 H 10.055791 10.629509 12.015101 12.850809 12.390370 39 H 8.144653 8.174072 9.455617 10.593150 10.578383 40 H 5.893413 6.117347 7.455231 8.467837 8.313771 41 H 2.147765 1.082751 2.148091 3.405824 3.869863 42 H 3.913604 3.407331 2.149231 1.084165 2.164589 43 H 3.413234 3.871106 3.380560 2.164478 1.084428 44 H 2.745613 3.996871 4.937624 4.995514 4.059891 45 H 3.463039 4.490937 5.717383 6.142526 5.438017 46 H 3.324151 3.653410 4.731962 5.436479 5.219794 47 H 4.007349 4.726444 5.637079 5.957017 5.402465 48 H 2.666410 3.192225 3.926388 4.232199 3.842962 31 32 33 34 35 31 C 0.000000 32 H 6.472023 0.000000 33 H 3.117208 4.163168 0.000000 34 H 4.434976 5.040264 4.990448 0.000000 35 H 2.835347 7.123681 4.775659 3.474751 0.000000 36 H 7.860937 8.760563 8.544708 5.216190 5.207834 37 H 9.150457 8.403988 9.278563 5.631722 6.818163 38 H 11.044770 9.155497 10.910928 7.022433 8.942673 39 H 9.441144 7.423172 9.517617 5.019122 8.084062 40 H 7.126777 6.494461 7.597201 2.752118 5.630468 41 H 3.369651 5.280720 4.269659 3.172585 4.523813 42 H 3.390749 7.979618 4.876565 6.933505 6.066642 43 H 2.136502 7.996088 4.120460 6.556917 4.579099 44 H 2.813039 5.156237 2.674012 3.644834 2.556602 45 H 4.109396 4.602925 3.785338 2.558461 3.022884 46 H 4.246878 7.426610 6.270248 2.646045 3.063025 47 H 4.426122 8.601546 6.839917 3.874298 2.512226 48 H 3.062258 7.887459 5.749401 3.741882 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312185 0.000000 38 H 4.712205 2.456514 0.000000 39 H 6.302934 4.960170 4.306910 0.000000 40 H 4.764174 4.301289 4.959123 2.472270 0.000000 41 H 8.207939 8.804251 10.086117 7.324481 5.425925 42 H 11.096137 12.249560 13.922158 11.567732 9.485683 43 H 9.734649 11.177344 13.144240 11.543665 9.235730 44 H 6.030779 7.107385 9.061397 8.306157 6.113363 45 H 4.832574 5.528788 7.345113 6.678414 4.606497 46 H 5.807132 6.876392 8.453296 6.377432 4.041626 47 H 5.372194 6.964996 8.864979 7.545823 5.158491 48 H 6.702991 8.111962 9.924078 8.087320 5.702752 41 42 43 44 45 41 H 0.000000 42 H 4.291457 0.000000 43 H 4.953844 2.522290 0.000000 44 H 4.482123 5.995928 4.538486 0.000000 45 H 4.566541 7.201889 6.089713 1.771810 0.000000 46 H 3.494511 6.390602 6.054340 4.766686 4.410452 47 H 4.896134 6.870066 5.981427 4.905118 4.824665 48 H 3.557361 5.128280 4.538782 4.413922 4.738975 46 47 48 46 H 0.000000 47 H 1.775230 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293472 0.0722081 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1717218974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000235 0.000009 0.000013 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 3.33D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2799 368. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 5 cycles NFock= 5 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 -0.000000361 0.000001700 -0.000001731 2 9 -0.000000069 0.000001501 0.000001057 3 9 -0.000000930 0.000000319 0.000000521 4 8 -0.000001015 0.000000727 0.000004084 5 7 0.000000567 0.000001637 0.000002079 6 7 0.000000513 -0.000002524 -0.000004152 7 7 0.000000151 0.000001002 0.000003445 8 7 0.000000701 -0.000000345 0.000001740 9 7 0.000000899 -0.000002354 0.000000062 10 6 0.000003052 0.000000764 0.000001641 11 6 0.000002467 -0.000002763 -0.000003472 12 6 -0.000002154 0.000002433 0.000002289 13 6 -0.000000678 -0.000002768 -0.000000372 14 6 -0.000000881 0.000003774 -0.000000054 15 6 -0.000000117 -0.000000161 -0.000000784 16 6 -0.000000667 0.000000797 0.000000146 17 6 0.000000720 -0.000001441 0.000002106 18 6 -0.000000201 0.000001176 -0.000003631 19 6 -0.000002367 -0.000001510 -0.000002622 20 6 -0.000000462 -0.000001120 0.000000807 21 6 0.000000111 -0.000000521 0.000001023 22 6 -0.000001009 -0.000000839 0.000000469 23 6 0.000000554 -0.000001206 -0.000001408 24 6 0.000000901 -0.000001828 -0.000000313 25 6 -0.000000409 -0.000001084 -0.000001068 26 6 -0.000001085 0.000001132 0.000000496 27 6 -0.000001027 0.000001029 0.000000193 28 6 0.000001753 0.000000082 -0.000000546 29 6 -0.000001554 0.000000950 0.000000966 30 6 -0.000000053 0.000001525 -0.000000432 31 6 0.000002162 -0.000000185 0.000001210 32 1 0.000001139 -0.000001210 0.000000292 33 1 0.000000737 -0.000000555 0.000000704 34 1 0.000001029 0.000000508 -0.000003523 35 1 -0.000000316 -0.000000440 0.000000674 36 1 0.000000012 0.000000678 -0.000000079 37 1 0.000000208 -0.000000363 -0.000000436 38 1 0.000000022 -0.000001065 -0.000000634 39 1 -0.000000770 -0.000001229 -0.000001115 40 1 -0.000000654 -0.000000318 -0.000000528 41 1 0.000000132 -0.000000259 -0.000000491 42 1 -0.000000160 0.000001156 0.000000180 43 1 0.000000445 0.000001335 0.000000755 44 1 0.000000445 0.000000001 0.000000736 45 1 0.000000813 -0.000000722 -0.000000378 46 1 -0.000001089 0.000000187 -0.000000348 47 1 -0.000000785 0.000001387 0.000000206 48 1 -0.000000720 0.000001010 0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004152 RMS 0.000001376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003443 RMS 0.000000639 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= -1.28D-09 DEPred=-1.63D-09 R= 7.87D-01 Trust test= 7.87D-01 RLast= 4.68D-04 DXMaxT set to 7.55D-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 --- 0.00164 0.00254 0.00313 0.00398 0.00694 Eigenvalues --- 0.00855 0.00949 0.01301 0.01407 0.01626 Eigenvalues --- 0.01793 0.01886 0.02041 0.02067 0.02085 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 0.02427 Eigenvalues --- 0.02484 0.02487 0.03065 0.04445 0.04604 Eigenvalues --- 0.04863 0.05095 0.05349 0.05535 0.05588 Eigenvalues --- 0.05642 0.05949 0.06471 0.06569 0.06988 Eigenvalues --- 0.07402 0.08388 0.08526 0.09620 0.12656 Eigenvalues --- 0.15182 0.15698 0.15761 0.15947 0.15994 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16033 0.16040 0.16240 0.16848 0.18424 Eigenvalues --- 0.18884 0.19603 0.20830 0.22036 0.22217 Eigenvalues --- 0.22832 0.22907 0.23302 0.23418 0.23858 Eigenvalues --- 0.24053 0.24462 0.24725 0.24976 0.24996 Eigenvalues --- 0.25051 0.25209 0.25686 0.25772 0.26850 Eigenvalues --- 0.27760 0.28780 0.29246 0.29433 0.30757 Eigenvalues --- 0.31477 0.33438 0.34088 0.34460 0.34539 Eigenvalues --- 0.34598 0.34692 0.34733 0.34816 0.35324 Eigenvalues --- 0.35414 0.35450 0.35485 0.35491 0.35499 Eigenvalues --- 0.35678 0.35856 0.35950 0.36174 0.36377 Eigenvalues --- 0.39834 0.40105 0.40947 0.41645 0.42315 Eigenvalues --- 0.42884 0.43578 0.45365 0.45748 0.46549 Eigenvalues --- 0.46776 0.46780 0.46993 0.47584 0.47716 Eigenvalues --- 0.47840 0.48068 0.49579 0.51286 0.52171 Eigenvalues --- 0.52390 0.53957 0.54546 0.56653 0.59198 Eigenvalues --- 0.62628 0.67295 1.26124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.94462411D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77130 0.22870 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28293 -0.00000 0.00000 -0.00001 -0.00000 3.28293 R2 3.24021 0.00000 -0.00000 0.00001 0.00001 3.24021 R3 2.55953 0.00000 -0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84807 -0.00000 0.00000 -0.00001 -0.00001 1.84806 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54301 0.00000 -0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49783 0.00000 -0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000418 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-4.702162D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965490 7.979341 6.699101 2 9 0 -1.993576 10.817067 2.790071 3 9 0 2.391069 9.345634 -0.041709 4 8 0 1.083792 8.428286 4.480275 5 7 0 1.110970 11.214331 5.090839 6 7 0 2.125254 10.940995 5.939582 7 7 0 2.681791 12.650518 4.565878 8 7 0 -0.489289 7.380116 6.492277 9 7 0 3.766253 4.199990 11.972482 10 6 0 3.039747 11.827023 5.584891 11 6 0 1.460314 12.231194 4.281604 12 6 0 -0.109718 10.439004 5.114069 13 6 0 -0.053222 9.196310 4.182439 14 6 0 -1.352505 8.344425 4.379583 15 6 0 -1.369633 7.119290 3.455841 16 6 0 -1.475257 7.895605 5.810152 17 6 0 -2.183655 7.277611 8.054211 18 6 0 -0.864012 7.030429 7.772132 19 6 0 2.981175 4.682036 11.262315 20 6 0 0.123668 6.433773 8.681936 21 6 0 -0.110556 6.363041 10.063668 22 6 0 0.820046 5.787229 10.912889 23 6 0 2.016359 5.273876 10.390006 24 6 0 2.265953 5.345841 9.012372 25 6 0 1.325537 5.921059 8.171991 26 6 0 0.071677 9.646015 2.730613 27 6 0 1.188206 9.284987 1.974451 28 6 0 1.302794 9.709720 0.659448 29 6 0 0.338853 10.493385 0.044096 30 6 0 -0.779686 10.860666 0.785689 31 6 0 -0.892149 10.436136 2.099940 32 1 0 3.997136 11.883938 6.085654 33 1 0 0.802698 12.631630 3.522742 34 1 0 0.898810 7.980880 5.329982 35 1 0 -2.210896 8.979305 4.143893 36 1 0 -2.733855 7.069931 8.960771 37 1 0 -1.020655 6.776451 10.485643 38 1 0 0.630870 5.739985 11.979861 39 1 0 3.190935 4.948836 8.607969 40 1 0 1.514056 5.969912 7.105434 41 1 0 1.960917 8.672293 2.421524 42 1 0 0.461931 10.806434 -0.986567 43 1 0 -1.566278 11.471881 0.357119 44 1 0 -0.941633 11.087911 4.835973 45 1 0 -0.251922 10.115125 6.146431 46 1 0 -0.489848 6.497043 3.635467 47 1 0 -2.264937 6.519256 3.637487 48 1 0 -1.371400 7.427270 2.407441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927253 0.000000 3 F 8.717684 5.423026 0.000000 4 O 4.639119 4.246558 4.795711 0.000000 5 N 5.446944 3.884528 5.610146 2.852293 0.000000 6 N 5.938345 5.186477 6.196102 3.086734 1.350500 7 N 7.632976 5.326733 5.677732 4.515326 2.192189 8 N 2.556056 5.270848 7.406261 2.760687 4.384753 9 N 9.349246 12.699528 13.141901 9.011506 10.178826 10 C 7.218656 5.845115 6.183584 4.073985 2.083185 11 C 6.596233 4.019176 5.280512 3.826663 1.345702 12 C 4.088729 3.015429 5.833647 2.422633 1.446289 13 C 4.036819 2.886263 4.882651 1.404054 2.500589 14 C 2.848714 3.008567 5.879166 2.439819 3.848501 15 C 3.715532 3.808689 5.597531 2.963482 5.059246 16 C 1.737249 4.233732 7.162077 2.932756 4.268481 17 C 1.714647 6.346263 9.526213 4.977276 5.927385 18 C 2.543234 6.358889 8.775639 4.072378 5.347422 19 C 8.188894 11.582991 12.242481 7.976874 9.179089 20 C 3.982878 7.642647 9.472171 4.749091 6.060072 21 C 4.699296 8.734376 10.829249 6.071736 7.053805 22 C 6.073850 9.959715 11.624697 6.958683 7.964568 23 C 6.764698 10.225730 11.204476 6.763497 8.011860 24 C 6.297186 9.316380 9.899009 5.607038 7.152034 25 C 4.981852 7.997029 8.962585 4.469160 6.128480 26 C 5.267930 2.374904 3.627062 2.359779 3.018346 27 C 6.424969 3.624395 2.348502 2.650282 3.666089 28 C 7.595385 4.078214 1.344813 4.035933 4.683789 29 C 7.843990 3.617370 2.352932 4.949672 5.156117 30 C 6.931682 2.343710 3.610208 4.799895 4.715292 31 C 5.611317 1.354449 4.068830 3.688062 3.682873 32 H 8.006270 6.920094 6.824003 4.796493 3.125377 33 H 6.777337 3.413003 5.101569 4.320184 2.136047 34 H 4.099671 4.781318 5.739726 0.977953 3.249216 35 H 2.845774 2.292909 6.231497 3.357342 4.114225 36 H 2.448639 7.257174 10.606051 6.041059 6.850920 37 H 4.423486 8.746140 11.360708 6.574321 7.303595 38 H 6.770151 10.822048 12.673482 7.979717 8.812354 39 H 7.122452 9.755164 9.735941 5.795212 7.480166 40 H 4.926383 7.377042 7.952754 3.622180 5.632495 41 H 6.561047 4.513745 2.589582 2.251076 3.782804 42 H 8.877452 4.504733 2.597743 5.994052 6.125561 43 H 7.374033 2.555508 4.510054 5.769468 5.444456 44 H 4.150958 2.316388 6.159076 3.361915 2.072225 45 H 3.497209 3.845937 6.772784 2.721329 2.044506 46 H 4.208547 4.651721 5.471360 2.630541 5.189753 47 H 3.463540 4.388956 6.572921 3.945716 5.962610 48 H 4.611318 3.467598 4.882073 3.365508 5.263518 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452096 6.445455 0.000000 9 N 9.194014 11.289165 7.632528 0.000000 10 C 1.321798 1.358184 5.749124 9.975006 0.000000 11 C 2.203554 1.322365 5.676353 11.356372 2.087228 12 C 2.434865 3.603308 3.376437 10.049193 3.473817 13 C 3.298066 4.422542 2.970533 10.011812 4.295810 14 C 4.612004 5.903616 2.477602 10.051375 5.733510 15 C 5.743573 6.945552 3.172220 10.364980 6.792513 16 C 4.717503 6.437272 1.305051 8.894116 5.990998 17 C 6.038107 8.044200 2.306734 7.760541 7.353817 18 C 5.252283 7.378224 1.378668 6.862483 6.559777 19 C 8.260669 10.412906 6.486681 1.163207 9.126194 20 C 5.642862 7.882502 2.462902 5.393135 6.868941 21 C 6.554738 8.806546 3.732654 4.832392 7.735564 22 C 7.280017 9.531809 4.877854 3.510299 8.354265 23 C 7.206549 9.422213 5.089873 2.592217 8.190249 24 C 6.384949 8.561690 4.252119 3.510858 7.372388 25 C 5.551842 7.754295 2.871215 4.833519 6.671732 26 C 4.023883 4.382685 4.427087 11.345537 4.659736 27 C 4.398032 4.502564 5.182015 11.509307 4.788050 28 C 5.483821 5.080366 6.531501 12.822265 5.635598 29 C 6.176434 5.530741 7.208141 13.915469 6.306650 30 C 5.916735 5.429109 6.690569 13.790377 6.209208 31 C 4.909426 4.874155 5.366021 12.572085 5.435003 32 H 2.101052 2.151162 6.370067 9.682515 1.081941 33 H 3.232417 2.149298 6.169746 12.299322 3.147101 34 H 3.261603 5.056520 1.907528 8.163342 4.409241 35 H 5.086741 6.131416 3.322085 10.947830 6.144529 36 H 6.908231 8.932371 3.350784 7.717406 8.207373 37 H 6.921476 9.124493 4.073540 5.635896 8.124808 38 H 8.109787 10.340642 5.835954 3.493174 9.151522 39 H 6.645444 8.712843 4.891965 3.494525 7.514740 40 H 5.142415 7.241784 2.525476 5.647404 6.240635 41 H 4.189361 4.576482 4.923846 10.699604 4.595986 42 H 7.124346 6.257641 8.281158 14.916454 7.132377 43 H 6.713655 6.094993 7.452692 14.704861 6.976475 44 H 3.262719 3.955236 4.086037 10.978953 4.118076 45 H 2.525038 4.187247 2.766988 9.223742 3.752467 46 H 5.647691 6.984999 2.990181 9.638291 6.683336 47 H 6.642680 7.932491 3.470423 10.546392 7.752706 48 H 6.086779 6.954820 4.179262 11.326995 6.993728 11 12 13 14 15 11 C 0.000000 12 C 2.523874 0.000000 13 C 3.392808 1.554161 0.000000 14 C 4.798805 2.543865 1.566113 0.000000 15 C 5.901021 3.918878 2.564155 1.534453 0.000000 16 C 5.454482 2.969531 2.522592 1.504339 2.481250 17 C 7.214503 4.789578 4.817756 3.915583 4.672547 18 C 6.680886 4.387784 4.270166 3.670776 4.346713 19 C 10.393899 8.972026 8.928096 8.919972 9.263411 20 C 7.399975 5.368987 5.282838 4.933550 5.478316 21 C 8.386603 6.411865 6.528365 6.146311 6.769088 22 C 9.268688 7.491982 7.594959 7.344612 7.885217 23 C 9.275021 7.683376 7.629059 7.543388 7.934301 24 C 8.392694 6.839656 6.597950 6.599052 6.872965 25 C 7.414248 5.641159 5.342731 5.237077 5.562532 26 C 3.319192 2.518451 1.525003 2.538018 2.997944 27 C 3.751950 3.587974 2.534604 3.622780 3.664329 28 C 4.416182 4.729766 3.809702 4.770120 4.655320 29 C 4.715308 5.090068 4.354538 5.125930 5.093470 30 C 4.372342 4.400173 3.851719 4.424439 4.634182 31 C 3.676408 3.114029 2.564716 3.127932 3.614959 32 H 3.132195 4.460724 5.220247 6.637582 7.643297 33 H 1.081055 2.858746 3.601281 4.874341 5.925318 34 H 4.413564 2.665731 1.923666 2.470596 3.066036 35 H 4.906275 2.736223 2.168902 1.093370 2.154250 36 H 8.131684 5.747509 5.877052 4.951742 5.671665 37 H 8.625515 6.564900 6.820705 6.312894 7.046803 38 H 10.103808 8.352746 8.556515 8.275331 8.863600 39 H 8.645532 7.296821 6.939086 7.074753 7.214851 40 H 6.868810 5.155091 4.627084 4.613648 4.791269 41 H 4.046761 3.828655 2.726201 3.862676 3.817616 42 H 5.548003 6.138366 5.438428 6.176506 6.056785 43 H 5.013822 5.081041 4.701131 5.099696 5.346569 44 H 2.717309 1.091100 2.189642 2.811374 4.223494 45 H 3.299558 1.091280 2.177377 2.732840 4.178944 46 H 6.091069 4.227271 2.788524 2.170417 1.092465 47 H 6.849717 4.710594 3.515007 2.171286 1.092980 48 H 5.882923 4.241252 2.831556 2.175057 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433011 0.000000 18 C 2.229689 1.371905 0.000000 19 C 7.740342 6.610932 5.699281 0.000000 20 C 3.597312 2.535713 1.469440 4.229928 0.000000 21 C 4.722664 3.028546 2.502846 3.717706 1.403228 22 C 5.979263 4.406302 3.774382 2.452352 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944575 3.764667 2.452433 2.425318 25 C 4.161918 3.764111 2.486909 3.718390 1.402643 26 C 3.865295 6.247924 5.756190 10.290589 6.763094 27 C 4.872066 7.236193 6.550400 10.519806 7.365664 28 C 6.126854 8.529537 7.903412 11.853918 8.745426 29 C 6.579275 8.992562 8.553448 12.907443 9.546676 30 C 5.875427 8.224404 7.967949 12.731035 9.097480 31 C 4.534313 6.862770 6.616147 11.491799 7.770037 32 H 6.777152 7.955855 7.073296 8.927339 7.172777 33 H 5.731602 7.623519 7.225558 11.306760 8.092700 34 H 2.423640 4.173440 3.158322 7.100084 3.772264 35 H 2.119432 4.264633 4.333167 9.802861 5.702961 36 H 3.491733 1.080603 2.216018 6.607626 2.940729 37 H 4.829014 2.741458 2.729869 4.583061 2.163392 38 H 6.866423 5.069178 4.648107 2.675456 3.408065 39 H 6.187453 5.883541 4.634032 2.675955 3.408612 40 H 3.784447 4.035260 2.687823 4.592465 2.152604 41 H 4.888082 7.130903 6.269366 9.753085 6.897768 42 H 7.643364 10.059194 9.629701 13.924438 10.616710 43 H 6.521780 8.787393 8.671914 13.627349 9.876286 44 H 3.380030 5.139851 5.009014 9.885421 6.130848 45 H 2.556541 3.927175 3.540185 8.132875 4.485778 46 H 2.766995 4.796203 4.187660 8.573860 5.084019 47 H 2.690429 4.482093 4.395359 9.435841 5.582043 48 H 3.436360 5.706852 5.403224 10.241583 6.526220 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401910 0.000000 25 C 2.415813 2.790333 2.411570 1.386181 0.000000 26 C 8.036468 9.077441 9.031261 7.922553 6.712381 27 C 8.698274 9.605495 9.359295 8.136998 7.052969 28 C 10.081526 10.988723 10.717725 9.473249 8.413844 29 C 10.846821 11.853696 11.708763 10.518598 9.377760 30 C 10.332340 11.439366 11.457442 10.361830 9.131765 31 C 8.978973 10.109997 10.189874 9.146936 7.885040 32 H 7.948461 8.400355 8.132886 7.369490 6.859020 33 H 9.105655 10.072756 10.137496 9.239041 8.180504 34 H 5.103332 5.998930 5.846420 4.729959 3.535813 35 H 6.804411 8.074359 8.403203 7.546280 6.171289 36 H 2.932195 4.252799 5.275704 5.288972 4.291939 37 H 1.085012 2.132905 3.389739 3.875431 3.404306 38 H 2.147023 1.084642 2.159740 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397803 3.874499 3.394877 2.142715 1.084191 41 H 8.247788 9.040380 8.663083 7.389020 6.406315 42 H 11.923891 12.919664 12.745660 11.534789 10.415944 43 H 11.065101 12.224324 12.325152 11.275095 10.012315 44 H 7.095342 8.254069 8.567380 7.791167 6.554802 45 H 5.426128 6.526785 6.825739 6.107322 4.917465 46 H 6.440775 7.428360 7.307599 6.150676 4.920104 47 H 6.779496 7.936275 8.091784 7.127079 5.814729 48 H 7.831993 8.935033 8.935063 7.822263 6.540044 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386637 0.000000 29 C 2.829627 2.430616 1.386352 0.000000 30 C 2.446002 2.787206 2.382716 1.391396 0.000000 31 C 1.396782 2.380918 2.724054 2.396901 1.385687 32 H 5.627951 5.616638 6.436646 7.198409 7.207964 33 H 3.174233 3.707538 4.121421 4.109528 3.623771 34 H 3.195864 3.611653 4.996597 5.879355 5.635700 35 H 2.766226 4.043985 5.002088 5.059841 4.106752 36 H 7.302197 8.312503 9.600780 10.033377 9.220651 37 H 8.340748 9.143971 10.514589 11.166456 10.527487 38 H 10.055762 10.629482 12.015075 12.850780 12.390340 39 H 8.144727 8.174148 9.455690 10.593220 10.578451 40 H 5.893492 6.117424 7.455302 8.467904 8.313838 41 H 2.147766 1.082751 2.148090 3.405823 3.869863 42 H 3.913604 3.407331 2.149232 1.084166 2.164589 43 H 3.413233 3.871105 3.380561 2.164477 1.084428 44 H 2.745615 3.996880 4.937633 4.995516 4.059885 45 H 3.463033 4.490937 5.717384 6.142523 5.438007 46 H 3.324169 3.653420 4.731971 5.436491 5.219813 47 H 4.007345 4.726432 5.637063 5.957003 5.402459 48 H 2.666410 3.192206 3.926369 4.232189 3.842969 31 32 33 34 35 31 C 0.000000 32 H 6.472029 0.000000 33 H 3.117221 4.163172 0.000000 34 H 4.434974 5.040290 4.990474 0.000000 35 H 2.835348 7.123693 4.775674 3.474757 0.000000 36 H 7.860930 8.760547 8.544698 5.216197 5.207832 37 H 9.150400 8.403841 9.278455 5.631681 6.818140 38 H 11.044739 9.155412 10.910874 7.022413 8.942663 39 H 9.441212 7.423454 9.517801 5.019196 8.084086 40 H 7.126847 6.494716 7.597381 2.752226 5.630492 41 H 3.369650 5.280786 4.269719 3.172578 4.523808 42 H 3.390748 7.979662 4.876611 6.933499 6.066632 43 H 2.136502 7.996092 4.120466 6.556914 4.579097 44 H 2.813030 5.156239 2.674011 3.644848 2.556604 45 H 4.109383 4.602922 3.785336 2.558471 3.022884 46 H 4.246899 7.426647 6.270291 2.646040 3.063026 47 H 4.426122 8.601564 6.839932 3.874298 2.512212 48 H 3.062273 7.887479 5.749431 3.741869 2.475647 36 37 38 39 40 36 H 0.000000 37 H 2.312232 0.000000 38 H 4.712221 2.456519 0.000000 39 H 6.302908 4.960174 4.306913 0.000000 40 H 4.764144 4.301288 4.959125 2.472273 0.000000 41 H 8.207935 8.804203 10.086092 7.324560 5.426008 42 H 11.096127 12.249507 13.922130 11.567802 9.485746 43 H 9.734641 11.177288 13.144209 11.543731 9.235793 44 H 6.030770 7.107299 9.061359 8.306282 6.113491 45 H 4.832567 5.528693 7.345072 6.678546 4.606643 46 H 5.807119 6.876389 8.453286 6.377373 4.041555 47 H 5.372195 6.965029 8.864997 7.545757 5.158413 48 H 6.702992 8.111962 9.924073 8.087279 5.702708 41 42 43 44 45 41 H 0.000000 42 H 4.291457 0.000000 43 H 4.953844 2.522289 0.000000 44 H 4.482139 5.995931 4.538474 0.000000 45 H 4.566547 7.201886 6.089701 1.771811 0.000000 46 H 3.494513 6.390613 6.054361 4.766697 4.410450 47 H 4.896119 6.870049 5.981424 4.905111 4.824656 48 H 3.557333 5.128269 4.538797 4.413928 4.738971 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293469 0.0722075 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1694688855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000022 0.000020 -0.000030 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3174 1764. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2422 2242. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 4 cycles NFock= 4 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 -0.000000235 0.000000987 -0.000000386 2 9 0.000000127 0.000001253 0.000000438 3 9 -0.000000554 0.000000429 0.000000050 4 8 -0.000000511 0.000000473 0.000000468 5 7 0.000001666 0.000000241 -0.000000331 6 7 -0.000000010 -0.000000627 0.000000317 7 7 0.000001057 -0.000000190 0.000000566 8 7 -0.000000311 -0.000000089 0.000000326 9 7 -0.000000090 -0.000002184 -0.000000820 10 6 0.000000947 -0.000000991 0.000000158 11 6 0.000001069 -0.000000204 0.000000411 12 6 -0.000000329 0.000000463 0.000001357 13 6 -0.000000406 0.000000201 -0.000000784 14 6 -0.000000458 0.000001092 0.000000050 15 6 -0.000000117 0.000000424 -0.000000318 16 6 0.000000207 0.000000777 0.000000359 17 6 0.000000319 -0.000000216 0.000000785 18 6 -0.000000030 0.000000226 -0.000001058 19 6 -0.000000744 -0.000001630 -0.000001241 20 6 -0.000000176 -0.000000751 0.000000108 21 6 -0.000000061 -0.000000581 -0.000000391 22 6 0.000000011 -0.000001205 -0.000000284 23 6 -0.000000316 -0.000001172 -0.000001087 24 6 0.000000067 -0.000001407 -0.000000297 25 6 -0.000000844 -0.000000575 -0.000000602 26 6 -0.000000069 0.000000391 0.000000512 27 6 -0.000000471 0.000000637 -0.000000093 28 6 0.000000215 0.000000213 0.000000249 29 6 -0.000000573 0.000000954 0.000000580 30 6 0.000000071 0.000001288 -0.000000078 31 6 0.000000685 0.000000806 0.000000891 32 1 0.000000989 -0.000001140 0.000000105 33 1 0.000000752 -0.000000094 0.000000589 34 1 -0.000000039 -0.000000515 -0.000000398 35 1 -0.000000013 0.000000307 0.000000560 36 1 0.000000079 0.000000419 0.000000043 37 1 0.000000107 -0.000000450 -0.000000257 38 1 0.000000095 -0.000001192 -0.000000610 39 1 -0.000000744 -0.000001249 -0.000000911 40 1 -0.000000642 -0.000000446 -0.000000623 41 1 -0.000000129 -0.000000075 -0.000000357 42 1 -0.000000184 0.000001087 0.000000323 43 1 0.000000288 0.000001384 0.000000677 44 1 0.000001022 0.000000363 0.000000776 45 1 0.000000937 -0.000000019 0.000000346 46 1 -0.000001006 0.000000444 -0.000000332 47 1 -0.000000937 0.000001058 0.000000029 48 1 -0.000000708 0.000001086 0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002184 RMS 0.000000683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000715 RMS 0.000000194 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= -5.14D-10 DEPred=-4.70D-10 R= 1.09D+00 Trust test= 1.09D+00 RLast= 2.41D-04 DXMaxT set to 7.55D-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 --- 0.00186 0.00289 0.00312 0.00427 0.00690 Eigenvalues --- 0.00813 0.00940 0.01225 0.01376 0.01625 Eigenvalues --- 0.01794 0.01888 0.02039 0.02067 0.02078 Eigenvalues --- 0.02128 0.02136 0.02170 0.02173 0.02180 Eigenvalues --- 0.02185 0.02202 0.02208 0.02209 0.02228 Eigenvalues --- 0.02236 0.02252 0.02260 0.02281 0.02410 Eigenvalues --- 0.02484 0.02490 0.03101 0.04515 0.04611 Eigenvalues --- 0.04863 0.05173 0.05449 0.05546 0.05616 Eigenvalues --- 0.05738 0.05905 0.06234 0.06583 0.07002 Eigenvalues --- 0.07383 0.08405 0.08514 0.09708 0.12703 Eigenvalues --- 0.15261 0.15679 0.15773 0.15844 0.15952 Eigenvalues --- 0.15998 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16020 0.16037 0.16222 0.16853 0.18232 Eigenvalues --- 0.18879 0.19402 0.20669 0.21908 0.22038 Eigenvalues --- 0.22445 0.22888 0.23291 0.23366 0.23878 Eigenvalues --- 0.24085 0.24437 0.24667 0.24951 0.24996 Eigenvalues --- 0.25041 0.25167 0.25742 0.25795 0.26884 Eigenvalues --- 0.27734 0.28728 0.29328 0.29462 0.30759 Eigenvalues --- 0.31612 0.33394 0.34326 0.34464 0.34545 Eigenvalues --- 0.34564 0.34656 0.34704 0.34806 0.35324 Eigenvalues --- 0.35414 0.35450 0.35485 0.35490 0.35499 Eigenvalues --- 0.35676 0.35861 0.35960 0.36212 0.36417 Eigenvalues --- 0.39838 0.40081 0.40954 0.41655 0.42317 Eigenvalues --- 0.42906 0.43887 0.45347 0.45677 0.46568 Eigenvalues --- 0.46789 0.46812 0.47079 0.47594 0.47694 Eigenvalues --- 0.47852 0.48019 0.50264 0.51370 0.52107 Eigenvalues --- 0.52298 0.54089 0.54366 0.56670 0.59212 Eigenvalues --- 0.62627 0.67379 1.25877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-4.68047179D-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= 1.86428124D-03 Quartic linear search produced a step of 0.02574. Iteration 1 RMS(Cart)= 0.00003020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28293 -0.00000 -0.00000 -0.00000 -0.00000 3.28292 R2 3.24021 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 -0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 -0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 -0.00000 -0.00000 -0.00000 -0.00000 1.84806 R7 2.55208 -0.00000 -0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 -0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60531 -0.00000 -0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 -0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 -0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 -0.00000 -0.00000 -0.00000 2.95952 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 2.84279 -0.00000 -0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 -0.00000 -0.00000 -0.00000 2.06543 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 2.04204 -0.00000 -0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 0.00000 -0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 -0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 -0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 -0.00000 -0.00000 -0.00000 2.04968 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 -0.00000 0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 -0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 -0.00000 -0.00000 -0.00000 1.56433 A2 1.85603 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 -0.00000 0.00000 0.00000 1.91335 A4 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A5 2.25731 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 0.00000 -0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 -0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 -0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 -0.00000 -0.00001 -0.00001 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85905 A18 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A19 1.91188 0.00000 -0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91735 -0.00000 -0.00000 -0.00001 -0.00001 1.91735 A22 1.92580 -0.00000 0.00000 -0.00000 0.00000 1.92580 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91544 -0.00000 -0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 -0.00000 0.00000 0.00000 1.92644 A27 1.94741 0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92804 -0.00000 -0.00000 -0.00000 -0.00000 1.92804 A29 1.88424 0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 -0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 -0.00000 -0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 -0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 -0.00000 -0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 -0.00000 -0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14388 -0.00000 -0.00000 -0.00000 -0.00000 2.14387 A41 2.15706 0.00000 -0.00000 0.00000 0.00000 2.15706 A42 1.92820 -0.00000 -0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08871 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20483 -0.00000 -0.00000 -0.00000 -0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 -0.00000 -0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 -0.00000 0.00000 0.00000 2.10888 A52 2.09874 -0.00000 -0.00000 0.00000 0.00000 2.09874 A53 2.07541 0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 0.00000 -0.00000 -0.00000 -0.00000 2.09036 A55 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A57 2.09414 -0.00000 -0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 0.00000 -0.00000 0.00000 0.00000 2.09545 A59 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A60 2.09010 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A61 2.09366 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 -0.00000 0.00000 0.00000 2.10899 A64 2.08308 -0.00000 -0.00000 -0.00000 -0.00000 2.08308 A65 2.09108 0.00000 0.00000 -0.00000 -0.00000 2.09108 A66 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 -0.00000 0.00000 0.00000 2.14141 A68 2.04162 -0.00000 -0.00000 -0.00000 -0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10125 -0.00000 -0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 -0.00000 -0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 -0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 -0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 -0.00000 -0.00000 -0.00000 2.11967 A78 2.08275 -0.00000 -0.00000 -0.00000 -0.00000 2.08275 A79 2.11911 -0.00000 0.00000 -0.00000 -0.00000 2.11911 A80 2.08132 0.00000 0.00000 0.00000 0.00000 2.08132 A81 2.08307 0.00000 -0.00000 0.00000 0.00000 2.08307 A82 2.05228 -0.00000 -0.00000 -0.00000 -0.00000 2.05228 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 A85 3.14198 -0.00000 -0.00000 -0.00000 -0.00000 3.14198 D1 0.00103 -0.00000 -0.00000 -0.00000 -0.00000 0.00103 D2 3.11674 -0.00000 -0.00000 -0.00001 -0.00001 3.11673 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11245 -0.00000 0.00000 -0.00001 -0.00001 -3.11246 D5 1.28150 0.00000 0.00000 0.00002 0.00002 1.28152 D6 -0.82134 0.00000 0.00000 0.00002 0.00002 -0.82132 D7 -2.92054 0.00000 0.00000 0.00002 0.00002 -2.92052 D8 0.00149 -0.00000 0.00000 -0.00000 0.00000 0.00149 D9 3.11641 0.00000 0.00000 0.00000 0.00001 3.11642 D10 -0.00228 -0.00000 -0.00000 -0.00000 -0.00000 -0.00228 D11 -3.13234 -0.00000 -0.00000 -0.00000 -0.00000 -3.13235 D12 -3.11432 -0.00000 -0.00000 -0.00001 -0.00001 -3.11433 D13 0.03880 -0.00000 -0.00000 -0.00001 -0.00001 0.03879 D14 -1.55495 -0.00000 0.00000 -0.00003 -0.00003 -1.55498 D15 2.58206 -0.00000 0.00000 -0.00004 -0.00004 2.58203 D16 0.54357 -0.00000 0.00000 -0.00004 -0.00004 0.54353 D17 1.55416 -0.00000 0.00000 -0.00003 -0.00003 1.55414 D18 -0.59201 -0.00000 0.00000 -0.00003 -0.00003 -0.59204 D19 -2.63050 -0.00000 0.00000 -0.00003 -0.00003 -2.63053 D20 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00027 D21 3.13369 -0.00000 -0.00000 0.00000 0.00000 3.13369 D22 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13485 -0.00000 -0.00000 -0.00000 -0.00000 -3.13485 D24 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D25 3.13150 0.00000 -0.00000 0.00000 0.00000 3.13150 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00846 D27 -3.12396 0.00000 0.00000 0.00001 0.00001 -3.12395 D28 0.01391 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D30 0.92916 0.00000 -0.00000 0.00001 0.00001 0.92916 D31 3.04370 -0.00000 0.00000 0.00000 0.00000 3.04371 D32 -1.12534 0.00000 -0.00000 0.00001 0.00001 -1.12533 D33 3.05757 -0.00000 -0.00000 0.00001 0.00001 3.05758 D34 -1.11107 -0.00000 0.00000 0.00001 0.00001 -1.11106 D35 1.00308 0.00000 0.00000 0.00001 0.00001 1.00309 D36 -1.13880 0.00000 -0.00000 0.00001 0.00001 -1.13878 D37 0.97575 -0.00000 0.00000 0.00001 0.00001 0.97576 D38 3.08989 0.00000 0.00000 0.00002 0.00002 3.08991 D39 -1.05793 -0.00000 -0.00000 -0.00000 -0.00000 -1.05793 D40 1.07178 0.00000 -0.00000 -0.00000 -0.00000 1.07178 D41 3.13584 -0.00000 -0.00000 -0.00000 -0.00000 3.13584 D42 3.11585 0.00000 -0.00000 0.00000 0.00000 3.11585 D43 -1.03763 0.00000 -0.00000 0.00000 0.00000 -1.03762 D44 1.02644 0.00000 -0.00000 0.00000 0.00000 1.02644 D45 1.00840 -0.00000 0.00000 -0.00000 -0.00000 1.00840 D46 3.13811 0.00000 -0.00000 -0.00000 -0.00000 3.13811 D47 -1.08101 -0.00000 0.00000 -0.00000 -0.00000 -1.08101 D48 -0.01090 0.00000 0.00000 0.00001 0.00001 -0.01089 D49 -3.13947 0.00000 0.00000 0.00001 0.00001 -3.13946 D50 2.07147 -0.00000 0.00000 -0.00000 -0.00000 2.07147 D51 -1.05710 -0.00000 0.00000 -0.00000 -0.00000 -1.05710 D52 -2.10969 0.00000 0.00000 0.00001 0.00001 -2.10969 D53 1.04492 0.00000 0.00000 0.00001 0.00001 1.04493 D54 1.00832 -0.00000 0.00000 0.00001 0.00001 1.00832 D55 3.10320 -0.00000 0.00000 0.00001 0.00001 3.10321 D56 -1.09005 -0.00000 0.00000 0.00001 0.00001 -1.09004 D57 -1.13138 0.00000 0.00000 0.00001 0.00001 -1.13137 D58 0.96351 0.00000 0.00000 0.00001 0.00001 0.96352 D59 3.05344 0.00000 0.00000 0.00001 0.00001 3.05345 D60 3.08728 0.00000 0.00000 0.00001 0.00001 3.08729 D61 -1.10102 0.00000 0.00000 0.00001 0.00001 -1.10101 D62 0.98892 0.00000 0.00000 0.00001 0.00001 0.98893 D63 2.36272 0.00000 -0.00000 -0.00000 -0.00000 2.36271 D64 -0.80735 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-3.14081 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 -0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 -0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 -0.00000 0.00000 0.00000 3.13862 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 -0.00000 0.00000 0.00000 -0.00361 D124 3.14025 -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 0.000188 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-6.625606D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965484 7.979360 6.699114 2 9 0 -1.993576 10.817080 2.790062 3 9 0 2.391068 9.345613 -0.041703 4 8 0 1.083790 8.428303 4.480282 5 7 0 1.110973 11.214345 5.090820 6 7 0 2.125249 10.941033 5.939579 7 7 0 2.681796 12.650519 4.565833 8 7 0 -0.489285 7.380124 6.492288 9 7 0 3.766243 4.199955 11.972480 10 6 0 3.039745 11.827052 5.584870 11 6 0 1.460322 12.231186 4.281560 12 6 0 -0.109717 10.439020 5.114070 13 6 0 -0.053227 9.196321 4.182443 14 6 0 -1.352506 8.344433 4.379593 15 6 0 -1.369632 7.119292 3.455858 16 6 0 -1.475253 7.895618 5.810165 17 6 0 -2.183650 7.277621 8.054222 18 6 0 -0.864009 7.030434 7.772141 19 6 0 2.981168 4.682005 11.262314 20 6 0 0.123668 6.433769 8.681943 21 6 0 -0.110577 6.362989 10.063670 22 6 0 0.820023 5.787167 10.912888 23 6 0 2.016355 5.273855 10.390006 24 6 0 2.265970 5.345868 9.012380 25 6 0 1.325555 5.921094 8.172002 26 6 0 0.071674 9.646019 2.730615 27 6 0 1.188202 9.284983 1.974455 28 6 0 1.302793 9.709707 0.659450 29 6 0 0.338855 10.493372 0.044093 30 6 0 -0.779683 10.860663 0.785682 31 6 0 -0.892148 10.436141 2.099936 32 1 0 3.997130 11.883980 6.085640 33 1 0 0.802711 12.631598 3.522681 34 1 0 0.898808 7.980885 5.329981 35 1 0 -2.210902 8.979305 4.143902 36 1 0 -2.733851 7.069948 8.960783 37 1 0 -1.020691 6.776366 10.485644 38 1 0 0.630831 5.739885 11.979854 39 1 0 3.190966 4.948896 8.607978 40 1 0 1.514091 5.969986 7.105449 41 1 0 1.960911 8.672288 2.421530 42 1 0 0.461934 10.806415 -0.986572 43 1 0 -1.566272 11.471878 0.357107 44 1 0 -0.941636 11.087924 4.835985 45 1 0 -0.251902 10.115141 6.146435 46 1 0 -0.489851 6.497042 3.635489 47 1 0 -2.264940 6.519263 3.637505 48 1 0 -1.371396 7.427266 2.407456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927266 0.000000 3 F 8.717678 5.423026 0.000000 4 O 4.639115 4.246561 4.795704 0.000000 5 N 5.446947 3.884525 5.610134 2.852284 0.000000 6 N 5.938347 5.186477 6.196108 3.086745 1.350499 7 N 7.632980 5.326722 5.677703 4.515313 2.192189 8 N 2.556056 5.270866 7.406255 2.760690 4.384767 9 N 9.349248 12.699553 13.141898 9.011521 10.178869 10 C 7.218659 5.845111 6.183579 4.073987 2.083184 11 C 6.596237 4.019163 5.280476 3.826642 1.345702 12 C 4.088728 3.015438 5.833649 2.422628 1.446290 13 C 4.036815 2.886267 4.882650 1.404054 2.500586 14 C 2.848711 3.008581 5.879164 2.439818 3.848501 15 C 3.715531 3.808703 5.597527 2.963484 5.059245 16 C 1.737249 4.233748 7.162072 2.932754 4.268485 17 C 1.714648 6.346281 9.526208 4.977277 5.927401 18 C 2.543235 6.358908 8.775633 4.072382 5.347443 19 C 8.188895 11.583016 12.242478 7.976888 9.179130 20 C 3.982879 7.642670 9.472167 4.749101 6.060103 21 C 4.699296 8.734414 10.829258 6.071759 7.053870 22 C 6.073851 9.959752 11.624706 6.958706 7.964633 23 C 6.764700 10.225754 11.204472 6.763510 8.011898 24 C 6.297189 9.316390 9.898991 5.607037 7.152040 25 C 4.981854 7.997036 8.962566 4.469155 6.128477 26 C 5.267928 2.374905 3.627062 2.359777 3.018337 27 C 6.424964 3.624396 2.348501 2.650277 3.666079 28 C 7.595383 4.078214 1.344813 4.035928 4.683778 29 C 7.843993 3.617370 2.352932 4.949668 5.156106 30 C 6.931689 2.343709 3.610208 4.799893 4.715282 31 C 5.611323 1.354449 4.068829 3.688061 3.682863 32 H 8.006272 6.920091 6.824007 4.796501 3.125377 33 H 6.777340 3.412979 5.101510 4.320150 2.136046 34 H 4.099669 4.781326 5.739713 0.977952 3.249227 35 H 2.845768 2.292930 6.231500 3.357342 4.114232 36 H 2.448639 7.257190 10.606046 6.041060 6.850935 37 H 4.423485 8.746191 11.360729 6.574352 7.303682 38 H 6.770151 10.822094 12.673498 7.979747 8.812437 39 H 7.122455 9.755164 9.735910 5.795200 7.480149 40 H 4.926386 7.377033 7.952719 3.622152 5.632454 41 H 6.561039 4.513747 2.589580 2.251072 3.782798 42 H 8.877455 4.504732 2.597744 5.994048 6.125550 43 H 7.374044 2.555507 4.510054 5.769467 5.444447 44 H 4.150949 2.316406 6.159091 3.361913 2.072227 45 H 3.497219 3.845957 6.772778 2.721316 2.044504 46 H 4.208542 4.651738 5.471361 2.630549 5.189757 47 H 3.463539 4.388967 6.572917 3.945719 5.962609 48 H 4.611318 3.467611 4.882066 3.365505 5.263513 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452117 6.445467 0.000000 9 N 9.194068 11.289220 7.632529 0.000000 10 C 1.321798 1.358184 5.749141 9.975067 0.000000 11 C 2.203554 1.322365 5.676362 11.356416 2.087228 12 C 2.434863 3.603309 3.376447 10.049218 3.473816 13 C 3.298076 4.422536 2.970539 10.011828 4.295815 14 C 4.612013 5.903613 2.477604 10.051379 5.733515 15 C 5.743585 6.945544 3.172215 10.364970 6.792518 16 C 4.717511 6.437274 1.305051 8.894118 5.991004 17 C 6.038122 8.044219 2.306734 7.760541 7.353834 18 C 5.252307 7.378245 1.378668 6.862485 6.559801 19 C 8.260722 10.412958 6.486682 1.163207 9.126253 20 C 5.642900 7.882536 2.462903 5.393135 6.868979 21 C 6.554810 8.806622 3.732661 4.832391 7.735642 22 C 7.280093 9.531889 4.877859 3.510298 8.354349 23 C 7.206599 9.422260 5.089874 2.592217 8.190302 24 C 6.384965 8.561695 4.252116 3.510859 7.372401 25 C 5.551847 7.754289 2.871211 4.833519 6.671734 26 C 4.023889 4.382669 4.427091 11.345551 4.659735 27 C 4.398040 4.502543 5.182013 11.509314 4.788050 28 C 5.483827 5.080340 6.531500 12.822270 5.635594 29 C 6.176436 5.530713 7.208144 13.915477 6.306641 30 C 5.916734 5.429085 6.690577 13.790392 6.209198 31 C 4.909425 4.874135 5.366032 12.572102 5.434996 32 H 2.101052 2.151162 6.370086 9.682584 1.081941 33 H 3.232417 2.149299 6.169749 12.299359 3.147101 34 H 3.261631 5.056525 1.907531 8.163358 4.409260 35 H 5.086751 6.131421 3.322086 10.947834 6.144537 36 H 6.908244 8.932390 3.350784 7.717409 8.207389 37 H 6.921567 9.124595 4.073550 5.635895 8.124909 38 H 8.109880 10.340747 5.835960 3.493172 9.151628 39 H 6.645436 8.712818 4.891960 3.494528 7.514724 40 H 5.142380 7.241734 2.525464 5.647405 6.240593 41 H 4.189376 4.576466 4.923841 10.699608 4.595992 42 H 7.124346 6.257612 8.281161 14.916461 7.132368 43 H 6.713651 6.094969 7.452704 14.704879 6.976464 44 H 3.262711 3.955243 4.086042 10.978970 4.118074 45 H 2.525022 4.187246 2.766999 9.223758 3.752457 46 H 5.647710 6.984996 2.990173 9.638275 6.683348 47 H 6.642692 7.932483 3.470420 10.546381 7.752712 48 H 6.086787 6.954806 4.179257 11.326984 6.993729 11 12 13 14 15 11 C 0.000000 12 C 2.523877 0.000000 13 C 3.392795 1.554162 0.000000 14 C 4.798797 2.543869 1.566112 0.000000 15 C 5.901007 3.918883 2.564156 1.534455 0.000000 16 C 5.454482 2.969533 2.522591 1.504340 2.481250 17 C 7.214521 4.789586 4.817758 3.915583 4.672542 18 C 6.680905 4.387796 4.270172 3.670777 4.346705 19 C 10.393942 8.972051 8.928111 8.919975 9.263400 20 C 7.400004 5.369006 5.282849 4.933553 5.478308 21 C 8.386672 6.411909 6.528391 6.146319 6.769076 22 C 9.268758 7.492025 7.594984 7.344619 7.885204 23 C 9.275061 7.683399 7.629073 7.543391 7.934291 24 C 8.392695 6.839657 6.597951 6.599051 6.872960 25 C 7.414240 5.641153 5.342727 5.237074 5.562529 26 C 3.319166 2.518454 1.525003 2.538020 2.997948 27 C 3.751919 3.587976 2.534603 3.622778 3.664326 28 C 4.416147 4.729769 3.809703 4.770121 4.655320 29 C 4.715274 5.090072 4.354539 5.125934 5.093475 30 C 4.372313 4.400179 3.851721 4.424447 4.634191 31 C 3.676382 3.114034 2.564718 3.127940 3.614970 32 H 3.132196 4.460723 5.220254 6.637589 7.643307 33 H 1.081055 2.858749 3.601256 4.874324 5.925290 34 H 4.413563 2.665739 1.923668 2.470591 3.066024 35 H 4.906277 2.736232 2.168903 1.093369 2.154249 36 H 8.131703 5.747515 5.877053 4.951740 5.671660 37 H 8.625609 6.564961 6.820741 6.312906 7.046790 38 H 10.103900 8.352801 8.556548 8.275341 8.863585 39 H 8.645506 7.296805 6.939076 7.074748 7.214848 40 H 6.868760 5.155056 4.627060 4.613639 4.791271 41 H 4.046734 3.828656 2.726201 3.862671 3.817610 42 H 5.547970 6.138371 5.438429 6.176510 6.056789 43 H 5.013796 5.081047 4.701134 5.099706 5.346581 44 H 2.717322 1.091099 2.189646 2.811378 4.223502 45 H 3.299563 1.091280 2.177376 2.732849 4.178952 46 H 6.091058 4.227280 2.788531 2.170419 1.092465 47 H 6.849704 4.710597 3.515007 2.171285 1.092980 48 H 5.882902 4.241256 2.831555 2.175058 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433011 0.000000 18 C 2.229689 1.371905 0.000000 19 C 7.740344 6.610932 5.699282 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722669 3.028542 2.502848 3.717706 1.403228 22 C 5.979267 4.406300 3.774383 2.452352 2.424895 23 C 6.327710 5.206824 4.270280 1.429010 2.800918 24 C 5.545463 4.944579 3.764668 2.452432 2.425319 25 C 4.161916 3.764115 2.486909 3.718390 1.402643 26 C 3.865296 6.247927 5.756194 10.290602 6.763104 27 C 4.872063 7.236191 6.550398 10.519812 7.365667 28 C 6.126853 8.529536 7.903411 11.853921 8.745428 29 C 6.579278 8.992567 8.553452 12.907451 9.546682 30 C 5.875435 8.224414 7.967959 12.731049 9.097493 31 C 4.534321 6.862781 6.616158 11.491816 7.770051 32 H 6.777159 7.955872 7.073321 8.927406 7.172817 33 H 5.731597 7.623535 7.225573 11.306796 8.092724 34 H 2.423636 4.173443 3.158327 7.100099 3.772276 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216019 6.607628 2.940730 37 H 4.829022 2.741449 2.729871 4.583060 2.163392 38 H 6.866429 5.069174 4.648109 2.675455 3.408065 39 H 6.187450 5.883546 4.634032 2.675957 3.408612 40 H 3.784441 4.035266 2.687822 4.592465 2.152603 41 H 4.888075 7.130897 6.269361 9.753088 6.897767 42 H 7.643368 10.059198 9.629705 13.924444 10.616716 43 H 6.521791 8.787407 8.671927 13.627366 9.876302 44 H 3.380028 5.139850 5.009018 9.885438 6.130859 45 H 2.556550 3.927190 3.540200 8.132892 4.485795 46 H 2.766993 4.796193 4.187647 8.573843 5.084005 47 H 2.690430 4.482087 4.395351 9.435829 5.582035 48 H 3.436360 5.706849 5.403217 10.241571 6.526212 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036492 9.077464 9.031273 7.922551 6.712375 27 C 8.698291 9.605511 9.359300 8.136989 7.052957 28 C 10.081542 10.988739 10.717728 9.473238 8.413830 29 C 10.846842 11.853716 11.708770 10.518590 9.377751 30 C 10.332368 11.439393 11.457456 10.361830 9.131762 31 C 8.979003 10.110025 10.189890 9.146938 7.885039 32 H 7.948542 8.400444 8.132945 7.369507 6.859025 33 H 9.105718 10.072820 10.137529 9.239036 8.180490 34 H 5.103358 5.998955 5.846433 4.729959 3.535808 35 H 6.804420 8.074368 8.403206 7.546278 6.171286 36 H 2.932187 4.252794 5.275707 5.288981 4.291948 37 H 1.085012 2.132904 3.389739 3.875432 3.404306 38 H 2.147023 1.084642 2.159740 3.410988 3.874948 39 H 3.875420 3.411258 2.158920 1.084779 2.148256 40 H 3.397803 3.874499 3.394876 2.142715 1.084191 41 H 8.247801 9.040392 8.663084 7.389007 6.406299 42 H 11.923911 12.919684 12.745666 11.534781 10.415934 43 H 11.065133 12.224355 12.325169 11.275097 10.012315 44 H 7.095376 8.254102 8.567395 7.791163 6.554791 45 H 5.426173 6.526826 6.825756 6.107314 4.917451 46 H 6.440755 7.428339 7.307582 6.150667 4.920098 47 H 6.779476 7.936256 8.091774 7.127080 5.814733 48 H 7.831983 8.935022 8.935052 7.822255 6.540038 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410277 1.386637 0.000000 29 C 2.829627 2.430616 1.386352 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627954 5.616644 6.436648 7.198406 7.207958 33 H 3.174187 3.707484 4.121361 4.109470 3.623719 34 H 3.195861 3.611644 4.996588 5.879349 5.635699 35 H 2.766232 4.043989 5.002094 5.059851 4.106767 36 H 7.302199 8.312500 9.600779 10.033380 9.220660 37 H 8.340782 9.143998 10.514616 11.166489 10.527527 38 H 10.055793 10.629506 12.015098 12.850809 12.390376 39 H 8.144714 8.174127 9.455666 10.593200 10.578438 40 H 5.893468 6.117394 7.455271 8.467878 8.313818 41 H 2.147767 1.082751 2.148089 3.405822 3.869862 42 H 3.913605 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745628 3.996894 4.937650 4.995536 4.059906 45 H 3.463034 4.490933 5.717382 6.142526 5.438017 46 H 3.324179 3.653425 4.731977 5.436500 5.219827 47 H 4.007346 4.726429 5.637062 5.957004 5.402466 48 H 2.666411 3.192201 3.926366 4.232192 3.842979 31 32 33 34 35 31 C 0.000000 32 H 6.472025 0.000000 33 H 3.117175 4.163172 0.000000 34 H 4.434974 5.040314 4.990461 0.000000 35 H 2.835363 7.123702 4.775669 3.474755 0.000000 36 H 7.860939 8.760563 8.544717 5.216200 5.207827 37 H 9.150441 8.403944 9.278545 5.631714 6.818154 38 H 11.044776 9.155525 10.910960 7.022444 8.942675 39 H 9.441203 7.423442 9.517770 5.019185 8.084080 40 H 7.126829 6.494676 7.597326 2.752195 5.630482 41 H 3.369651 5.280800 4.269672 3.172567 4.523808 42 H 3.390748 7.979657 4.876555 6.933493 6.066643 43 H 2.136503 7.996083 4.120423 6.556914 4.579114 44 H 2.813048 5.156234 2.674032 3.644853 2.556616 45 H 4.109393 4.602907 3.785347 2.558472 3.022902 46 H 4.246913 7.426664 6.270265 2.646029 3.063027 47 H 4.426129 8.601573 6.839906 3.874289 2.512204 48 H 3.062283 7.887484 5.749395 3.741855 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312208 0.000000 38 H 4.712212 2.456518 0.000000 39 H 6.302920 4.960175 4.306914 0.000000 40 H 4.764156 4.301288 4.959125 2.472273 0.000000 41 H 8.207929 8.804225 10.086112 7.324536 5.425972 42 H 11.096131 12.249539 13.922158 11.567781 9.485720 43 H 9.734653 11.177332 13.144248 11.543721 9.235777 44 H 6.030765 7.107350 9.061404 8.306263 6.113456 45 H 4.832580 5.528760 7.345126 6.678520 4.606598 46 H 5.807109 6.876367 8.453262 6.377368 4.041558 47 H 5.372190 6.965002 8.864971 7.545765 5.158431 48 H 6.702989 8.111953 9.924061 8.087271 5.702705 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482150 5.995952 4.538495 0.000000 45 H 4.566539 7.201890 6.089714 1.771812 0.000000 46 H 3.494513 6.390622 6.054376 4.766708 4.410455 47 H 4.896113 6.870052 5.981434 4.905115 4.824665 48 H 3.557323 5.128272 4.538810 4.413940 4.738977 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293472 0.0722073 0.0655497 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1686182949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000047 0.000001 0.000005 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2820 2699. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000193 0.000000732 0.000000233 2 9 0.000000612 0.000000944 0.000000800 3 9 -0.000000373 0.000000371 -0.000000197 4 8 0.000000182 -0.000000026 -0.000000401 5 7 0.000000842 0.000000239 -0.000000024 6 7 0.000000750 -0.000000398 0.000000342 7 7 0.000001074 -0.000000319 0.000000294 8 7 -0.000000628 0.000000084 -0.000000157 9 7 -0.000000553 -0.000002047 -0.000001229 10 6 0.000000859 -0.000001144 0.000000391 11 6 0.000000879 -0.000000352 0.000000803 12 6 0.000000258 -0.000000261 0.000000273 13 6 0.000000070 0.000000865 -0.000000388 14 6 -0.000000167 0.000000468 0.000000077 15 6 -0.000000278 0.000000786 -0.000000004 16 6 0.000000292 0.000000458 0.000000333 17 6 0.000000137 0.000000352 0.000000034 18 6 0.000000006 -0.000000162 -0.000000121 19 6 -0.000000028 -0.000001775 -0.000000685 20 6 -0.000000098 -0.000000475 -0.000000163 21 6 -0.000000095 -0.000000611 -0.000000757 22 6 0.000000294 -0.000001179 -0.000000619 23 6 -0.000000700 -0.000001144 -0.000000842 24 6 -0.000000488 -0.000001192 -0.000000661 25 6 -0.000000631 -0.000000639 -0.000000431 26 6 -0.000000412 0.000000501 0.000000357 27 6 -0.000000105 0.000000418 -0.000000157 28 6 -0.000000316 0.000000392 0.000000452 29 6 -0.000000124 0.000001051 0.000000224 30 6 0.000000159 0.000001107 0.000000293 31 6 -0.000000126 0.000000845 0.000000848 32 1 0.000001035 -0.000001043 0.000000083 33 1 0.000000864 0.000000169 0.000000607 34 1 -0.000000390 -0.000000517 0.000000557 35 1 -0.000000085 0.000000945 0.000000329 36 1 0.000000088 0.000000258 0.000000175 37 1 0.000000109 -0.000000422 -0.000000165 38 1 0.000000107 -0.000001194 -0.000000544 39 1 -0.000000695 -0.000001326 -0.000000850 40 1 -0.000000618 -0.000000596 -0.000000615 41 1 -0.000000341 0.000000078 -0.000000279 42 1 -0.000000150 0.000001037 0.000000364 43 1 0.000000198 0.000001379 0.000000725 44 1 0.000000588 0.000000621 0.000000482 45 1 0.000000707 0.000000046 0.000000409 46 1 -0.000000906 0.000000579 -0.000000299 47 1 -0.000000931 0.000000980 -0.000000016 48 1 -0.000000678 0.000001116 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002047 RMS 0.000000633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000840 RMS 0.000000147 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= -6.68D-11 DEPred=-6.63D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.35D-04 DXMaxT set to 7.55D-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 --- 0.00194 0.00276 0.00309 0.00398 0.00647 Eigenvalues --- 0.00805 0.00951 0.01248 0.01343 0.01621 Eigenvalues --- 0.01794 0.01890 0.02043 0.02067 0.02079 Eigenvalues --- 0.02128 0.02137 0.02172 0.02174 0.02177 Eigenvalues --- 0.02185 0.02202 0.02207 0.02210 0.02228 Eigenvalues --- 0.02236 0.02253 0.02259 0.02284 0.02423 Eigenvalues --- 0.02484 0.02492 0.03102 0.04538 0.04598 Eigenvalues --- 0.04918 0.05107 0.05417 0.05532 0.05601 Eigenvalues --- 0.05631 0.05919 0.06479 0.06588 0.06988 Eigenvalues --- 0.07386 0.08484 0.08538 0.09738 0.12681 Eigenvalues --- 0.15018 0.15562 0.15760 0.15878 0.15953 Eigenvalues --- 0.15997 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16016 0.16041 0.16168 0.16832 0.18266 Eigenvalues --- 0.19028 0.19426 0.20603 0.22021 0.22142 Eigenvalues --- 0.22595 0.22902 0.23288 0.23346 0.23892 Eigenvalues --- 0.24130 0.24324 0.24653 0.24949 0.25003 Eigenvalues --- 0.25056 0.25177 0.25760 0.25869 0.26775 Eigenvalues --- 0.27733 0.28874 0.29299 0.29430 0.30818 Eigenvalues --- 0.31786 0.33359 0.34255 0.34469 0.34548 Eigenvalues --- 0.34565 0.34701 0.34778 0.34822 0.35326 Eigenvalues --- 0.35415 0.35451 0.35480 0.35488 0.35494 Eigenvalues --- 0.35672 0.35861 0.35962 0.36265 0.36401 Eigenvalues --- 0.39896 0.40059 0.41027 0.41664 0.42326 Eigenvalues --- 0.42900 0.43831 0.45360 0.45910 0.46587 Eigenvalues --- 0.46772 0.46816 0.47126 0.47588 0.47641 Eigenvalues --- 0.47877 0.48003 0.50279 0.51404 0.52121 Eigenvalues --- 0.52560 0.54133 0.54503 0.56856 0.59252 Eigenvalues --- 0.62770 0.67708 1.25981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.15476085D-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= 1.94443760D-03 Quartic linear search produced a step of -0.12981. Iteration 1 RMS(Cart)= 0.00002496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 -0.00000 0.00000 0.00000 3.24022 R3 2.55954 -0.00000 -0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 -0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 0.00000 -0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 -0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 -0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 -0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 -0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 -0.00000 0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 -0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 -0.00000 -0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 -0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 -0.00000 0.00000 2.04204 R31 2.77684 -0.00000 -0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 -0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 -0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 0.00000 -0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 -0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 -0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 -0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 -0.00000 0.00000 -0.00000 1.85603 A3 1.91335 0.00000 -0.00000 0.00000 0.00000 1.91335 A4 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A5 2.25732 0.00000 -0.00000 0.00000 0.00000 2.25732 A6 1.78780 -0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 -0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 -0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 -0.00000 -0.00000 -0.00000 1.89717 A17 1.85905 -0.00000 0.00000 -0.00000 -0.00000 1.85905 A18 1.92887 -0.00000 -0.00000 0.00000 -0.00000 1.92887 A19 1.91188 -0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 0.00000 -0.00000 0.00000 0.00000 1.89470 A21 1.91735 0.00000 0.00000 -0.00000 0.00000 1.91735 A22 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 -0.00000 -0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 -0.00000 -0.00000 0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 -0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 0.00000 -0.00000 0.00000 0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A29 1.88425 0.00000 -0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 0.00000 0.00000 -0.00000 0.00000 1.89038 A33 1.92495 0.00000 -0.00000 0.00000 0.00000 1.92495 A34 1.92561 0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 -0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 -0.00000 0.00000 0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 0.00000 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2.09414 A58 2.09545 0.00000 -0.00000 0.00000 0.00000 2.09545 A59 2.09359 -0.00000 -0.00000 0.00000 0.00000 2.09359 A60 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10899 0.00000 -0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09108 0.00000 0.00000 0.00000 0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 -0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 -0.00000 0.00000 2.04162 A69 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 0.00000 -0.00000 0.00000 0.00000 2.08688 A71 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 -0.00000 -0.00000 -0.00000 -0.00000 2.07634 A74 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A75 2.06190 -0.00000 -0.00000 -0.00000 -0.00000 2.06190 A76 2.10162 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.841009D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965472 7.979377 6.699113 2 9 0 -1.993578 10.817068 2.790067 3 9 0 2.391067 9.345634 -0.041711 4 8 0 1.083797 8.428304 4.480280 5 7 0 1.110964 11.214347 5.090824 6 7 0 2.125235 10.941041 5.939592 7 7 0 2.681783 12.650531 4.565850 8 7 0 -0.489280 7.380113 6.492281 9 7 0 3.766231 4.199937 11.972483 10 6 0 3.039728 11.827066 5.584891 11 6 0 1.460314 12.231189 4.281567 12 6 0 -0.109722 10.439014 5.114066 13 6 0 -0.053222 9.196317 4.182438 14 6 0 -1.352497 8.344424 4.379586 15 6 0 -1.369616 7.119281 3.455853 16 6 0 -1.475245 7.895612 5.810159 17 6 0 -2.183640 7.277641 8.054224 18 6 0 -0.864003 7.030438 7.772139 19 6 0 2.981160 4.681992 11.262316 20 6 0 0.123671 6.433769 8.681942 21 6 0 -0.110557 6.363027 10.063673 22 6 0 0.820039 5.787202 10.912892 23 6 0 2.016351 5.273847 10.390007 24 6 0 2.265950 5.345822 9.012376 25 6 0 1.325539 5.921053 8.171997 26 6 0 0.071676 9.646018 2.730611 27 6 0 1.188205 9.284990 1.974448 28 6 0 1.302792 9.709719 0.659445 29 6 0 0.338848 10.493381 0.044091 30 6 0 -0.779690 10.860663 0.785683 31 6 0 -0.892151 10.436137 2.099936 32 1 0 3.997108 11.884001 6.085669 33 1 0 0.802707 12.631597 3.522682 34 1 0 0.898813 7.980882 5.329977 35 1 0 -2.210895 8.979291 4.143892 36 1 0 -2.733838 7.069980 8.960790 37 1 0 -1.020655 6.776439 10.485649 38 1 0 0.630861 5.739950 11.979863 39 1 0 3.190930 4.948816 8.607971 40 1 0 1.514060 5.969917 7.105441 41 1 0 1.960918 8.672297 2.421520 42 1 0 0.461924 10.806428 -0.986573 43 1 0 -1.566283 11.471876 0.357112 44 1 0 -0.941642 11.087915 4.835979 45 1 0 -0.251908 10.115134 6.146430 46 1 0 -0.489835 6.497031 3.635490 47 1 0 -2.264924 6.519251 3.637494 48 1 0 -1.371373 7.427255 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927242 0.000000 3 F 8.717677 5.423025 0.000000 4 O 4.639110 4.246558 4.795712 0.000000 5 N 5.446922 3.884520 5.610140 2.852286 0.000000 6 N 5.938319 5.186473 6.196126 3.086751 1.350499 7 N 7.632954 5.326724 5.677718 4.515316 2.192189 8 N 2.556056 5.270860 7.406263 2.760693 4.384771 9 N 9.349247 12.699551 13.141923 9.011528 10.178881 10 C 7.218631 5.845110 6.183601 4.073993 2.083185 11 C 6.596213 4.019164 5.280480 3.826642 1.345701 12 C 4.088705 3.015429 5.833649 2.422628 1.446290 13 C 4.036806 2.886263 4.882651 1.404054 2.500588 14 C 2.848711 3.008576 5.879164 2.439817 3.848501 15 C 3.715543 3.808705 5.597530 2.963483 5.059246 16 C 1.737249 4.233737 7.162075 2.932752 4.268480 17 C 1.714649 6.346260 9.526212 4.977273 5.927378 18 C 2.543235 6.358895 8.775641 4.072381 5.347433 19 C 8.188895 11.583012 12.242500 7.976894 9.179139 20 C 3.982879 7.642660 9.472179 4.749103 6.060099 21 C 4.699297 8.734392 10.829260 6.071749 7.053839 22 C 6.073851 9.959733 11.624711 6.958699 7.964610 23 C 6.764699 10.225748 11.204491 6.763515 8.011904 24 C 6.297188 9.316396 9.899022 5.607055 7.152072 25 C 4.981853 7.997041 8.962595 4.469174 6.128509 26 C 5.267919 2.374904 3.627062 2.359780 3.018342 27 C 6.424961 3.624395 2.348501 2.650284 3.666085 28 C 7.595378 4.078214 1.344813 4.035935 4.683784 29 C 7.843983 3.617370 2.352932 4.949673 5.156110 30 C 6.931674 2.343710 3.610208 4.799896 4.715284 31 C 5.611307 1.354449 4.068829 3.688062 3.682865 32 H 8.006243 6.920091 6.824036 4.796509 3.125377 33 H 6.777318 3.412982 5.101504 4.320148 2.136046 34 H 4.099663 4.781320 5.739722 0.977952 3.249230 35 H 2.845764 2.292922 6.231496 3.357342 4.114232 36 H 2.448640 7.257167 10.606049 6.041055 6.850906 37 H 4.423485 8.746156 11.360719 6.574331 7.303627 38 H 6.770152 10.822068 12.673497 7.979733 8.812399 39 H 7.122453 9.755180 9.735954 5.795229 7.480205 40 H 4.926383 7.377049 7.952760 3.622190 5.632514 41 H 6.561042 4.513746 2.589579 2.251081 3.782807 42 H 8.877446 4.504732 2.597744 5.994054 6.125554 43 H 7.374026 2.555508 4.510054 5.769469 5.444447 44 H 4.150924 2.316394 6.159088 3.361913 2.072227 45 H 3.497191 3.845946 6.772780 2.721316 2.044503 46 H 4.208553 4.651742 5.471375 2.630552 5.189761 47 H 3.463560 4.388963 6.572918 3.945720 5.962610 48 H 4.611330 3.467617 4.882062 3.365499 5.263512 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452119 6.445470 0.000000 9 N 9.194081 11.289233 7.632529 0.000000 10 C 1.321798 1.358184 5.749143 9.975080 0.000000 11 C 2.203554 1.322365 5.676365 11.356428 2.087228 12 C 2.434863 3.603310 3.376451 10.049228 3.473816 13 C 3.298079 4.422539 2.970542 10.011835 4.295819 14 C 4.612013 5.903615 2.477604 10.051379 5.733516 15 C 5.743587 6.945549 3.172211 10.364964 6.792522 16 C 4.717504 6.437269 1.305051 8.894117 5.990998 17 C 6.038094 8.044193 2.306734 7.760540 7.353805 18 C 5.252294 7.378234 1.378668 6.862484 6.559788 19 C 8.260732 10.412967 6.486682 1.163207 9.126262 20 C 5.642893 7.882530 2.462903 5.393135 6.868971 21 C 6.554772 8.806584 3.732658 4.832391 7.735600 22 C 7.280063 9.531858 4.877857 3.510297 8.354314 23 C 7.206604 9.422265 5.089873 2.592218 8.190307 24 C 6.385004 8.561733 4.252118 3.510859 7.372442 25 C 5.551885 7.754325 2.871214 4.833520 6.671772 26 C 4.023898 4.382678 4.427094 11.345560 4.659745 27 C 4.398056 4.502556 5.182020 11.509330 4.788067 28 C 5.483842 5.080354 6.531506 12.822288 5.635613 29 C 6.176447 5.530727 7.208147 13.915492 6.306658 30 C 5.916741 5.429096 6.690577 13.790401 6.209210 31 C 4.909430 4.874143 5.366030 12.572108 5.435004 32 H 2.101052 2.151162 6.370088 9.682599 1.081941 33 H 3.232417 2.149299 6.169752 12.299370 3.147101 34 H 3.261638 5.056529 1.907532 8.163364 4.409266 35 H 5.086750 6.131423 3.322087 10.947836 6.144538 36 H 6.908208 8.932356 3.350784 7.717405 8.207351 37 H 6.921501 9.124528 4.073544 5.635895 8.124837 38 H 8.109832 10.340696 5.835958 3.493170 9.151573 39 H 6.645504 8.712886 4.891963 3.494529 7.514799 40 H 5.142452 7.241802 2.525469 5.647407 6.240667 41 H 4.189395 4.576477 4.923851 10.699629 4.596011 42 H 7.124358 6.257627 8.281165 14.916478 7.132385 43 H 6.713656 6.094979 7.452702 14.704885 6.976473 44 H 3.262710 3.955243 4.086046 10.978981 4.118073 45 H 2.525018 4.187244 2.767002 9.223768 3.752454 46 H 5.647717 6.985005 2.990166 9.638267 6.683357 47 H 6.642694 7.932487 3.470419 10.546378 7.752715 48 H 6.086788 6.954809 4.179253 11.326977 6.993732 11 12 13 14 15 11 C 0.000000 12 C 2.523877 0.000000 13 C 3.392796 1.554162 0.000000 14 C 4.798798 2.543868 1.566112 0.000000 15 C 5.901009 3.918882 2.564156 1.534454 0.000000 16 C 5.454478 2.969528 2.522590 1.504339 2.481251 17 C 7.214498 4.789567 4.817751 3.915583 4.672551 18 C 6.680895 4.387788 4.270170 3.670776 4.346707 19 C 10.393951 8.972058 8.928117 8.919975 9.263395 20 C 7.400000 5.369004 5.282850 4.933553 5.478307 21 C 8.386640 6.411886 6.528381 6.146315 6.769080 22 C 9.268733 7.492009 7.594977 7.344616 7.885206 23 C 9.275065 7.683404 7.629078 7.543391 7.934286 24 C 8.392728 6.839682 6.597967 6.599054 6.872950 25 C 7.414272 5.641178 5.342744 5.237077 5.562520 26 C 3.319171 2.518453 1.525002 2.538018 2.997948 27 C 3.751923 3.587978 2.534605 3.622778 3.664328 28 C 4.416151 4.729769 3.809703 4.770120 4.655323 29 C 4.715279 5.090070 4.354538 5.125932 5.093478 30 C 4.372318 4.400175 3.851719 4.424444 4.634194 31 C 3.676386 3.114030 2.564716 3.127937 3.614971 32 H 3.132196 4.460723 5.220260 6.637590 7.643312 33 H 1.081055 2.858749 3.601255 4.874325 5.925292 34 H 4.413565 2.665741 1.923668 2.470587 3.066018 35 H 4.906279 2.736231 2.168903 1.093369 2.154248 36 H 8.131674 5.747492 5.877045 4.951741 5.671672 37 H 8.625552 6.564919 6.820719 6.312899 7.046797 38 H 10.103858 8.352774 8.556534 8.275337 8.863589 39 H 8.645564 7.296846 6.939102 7.074753 7.214834 40 H 6.868820 5.155102 4.627092 4.613645 4.791254 41 H 4.046739 3.828661 2.726204 3.862673 3.817611 42 H 5.547975 6.138368 5.438429 6.176508 6.056793 43 H 5.013800 5.081042 4.701132 5.099702 5.346583 44 H 2.717323 1.091099 2.189646 2.811378 4.223502 45 H 3.299562 1.091280 2.177376 2.732847 4.178949 46 H 6.091065 4.227281 2.788535 2.170420 1.092464 47 H 6.849706 4.710595 3.515007 2.171285 1.092981 48 H 5.882903 4.241253 2.831551 2.175057 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433011 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699282 0.000000 20 C 3.597313 2.535712 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406300 3.774383 2.452351 2.424895 23 C 6.327709 5.206822 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764668 2.452433 2.425319 25 C 4.161917 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247921 5.756193 10.290609 6.763105 27 C 4.872064 7.236191 6.550403 10.519827 7.365675 28 C 6.126853 8.529535 7.903415 11.853938 8.745436 29 C 6.579276 8.992561 8.553452 12.907464 9.546686 30 C 5.875430 8.224403 7.967954 12.731056 9.097492 31 C 4.534315 6.862768 6.616152 11.491820 7.770048 32 H 6.777153 7.955841 7.073306 8.927416 7.172808 33 H 5.731594 7.623516 7.225565 11.306804 8.092721 34 H 2.423633 4.173438 3.158325 7.100105 3.772277 35 H 2.119431 4.264628 4.333166 9.802866 5.702963 36 H 3.491733 1.080602 2.216018 6.607625 2.940728 37 H 4.829017 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069176 4.648109 2.675454 3.408065 39 H 6.187452 5.883542 4.634032 2.675956 3.408612 40 H 3.784443 4.035260 2.687820 4.592466 2.152603 41 H 4.888080 7.130904 6.269370 9.753107 6.897780 42 H 7.643366 10.059193 9.629705 13.924458 10.616720 43 H 6.521784 8.787393 8.671920 13.627371 9.876298 44 H 3.380023 5.139830 5.009011 9.885446 6.130857 45 H 2.556542 3.927166 3.540189 8.132899 4.485792 46 H 2.766992 4.796200 4.187647 8.573835 5.084002 47 H 2.690434 4.482105 4.395359 9.435827 5.582039 48 H 3.436360 5.706857 5.403218 10.241565 6.526210 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036482 9.077458 9.031279 7.922569 6.712393 27 C 8.698288 9.605511 9.359312 8.137014 7.052981 28 C 10.081539 10.988739 10.717741 9.473264 8.413855 29 C 10.846834 11.853713 11.708780 10.518613 9.377771 30 C 10.332355 11.439384 11.457460 10.361846 9.131777 31 C 8.978988 10.110014 10.189892 9.146952 7.885052 32 H 7.948496 8.400405 8.132950 7.369553 6.859067 33 H 9.105690 10.072798 10.137533 9.239066 8.180519 34 H 5.103348 5.998948 5.846438 4.729975 3.535826 35 H 6.804416 8.074365 8.403207 7.546282 6.171290 36 H 2.932189 4.252795 5.275704 5.288975 4.291942 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247803 9.040398 8.663102 7.389037 6.406328 42 H 11.923904 12.919681 12.745677 11.534804 10.415955 43 H 11.065117 12.224342 12.325170 11.275111 10.012327 44 H 7.095355 8.254088 8.567401 7.791186 6.554815 45 H 5.426148 6.526808 6.825761 6.107339 4.917476 46 H 6.440757 7.428338 7.307575 6.150653 4.920084 47 H 6.779490 7.936266 8.091772 7.127069 5.814721 48 H 7.831984 8.935021 8.935046 7.822245 6.540028 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410277 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627967 5.616666 6.436673 7.198427 7.207973 33 H 3.174188 3.707481 4.121357 4.109468 3.623720 34 H 3.195863 3.611650 4.996594 5.879354 5.635700 35 H 2.766228 4.043985 5.002089 5.059844 4.106759 36 H 7.302192 8.312500 9.600777 10.033373 9.220647 37 H 8.340761 9.143983 10.514601 11.166469 10.527501 38 H 10.055780 10.629499 12.015092 12.850798 12.390359 39 H 8.144742 8.174163 9.455704 10.593235 10.578466 40 H 5.893499 6.117432 7.455308 8.467910 8.313845 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913605 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996892 4.937646 4.995529 4.059897 45 H 3.463034 4.490935 5.717383 6.142524 5.438012 46 H 3.324187 3.653436 4.731989 5.436513 5.219837 47 H 4.007344 4.726429 5.637061 5.957003 5.402462 48 H 2.666408 3.192195 3.926363 4.232192 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472035 0.000000 33 H 3.117177 4.163172 0.000000 34 H 4.434973 5.040321 4.990461 0.000000 35 H 2.835355 7.123703 4.775671 3.474752 0.000000 36 H 7.860924 8.760522 8.544691 5.216195 5.207825 37 H 9.150414 8.403866 9.278493 5.631695 6.818146 38 H 11.044758 9.155463 10.910923 7.022432 8.942670 39 H 9.441227 7.423525 9.517821 5.019211 8.084087 40 H 7.126854 6.494756 7.597379 2.752232 5.630488 41 H 3.369651 5.280824 4.269669 3.172577 4.523807 42 H 3.390748 7.979680 4.876552 6.933497 6.066635 43 H 2.136503 7.996095 4.120424 6.556914 4.579105 44 H 2.813040 5.156233 2.674034 3.644855 2.556616 45 H 4.109388 4.602904 3.785347 2.558473 3.022901 46 H 4.246921 7.426674 6.270271 2.646024 3.063027 47 H 4.426125 8.601579 6.839906 3.874287 2.512201 48 H 3.062285 7.887488 5.749395 3.741846 2.475650 36 37 38 39 40 36 H 0.000000 37 H 2.312219 0.000000 38 H 4.712216 2.456520 0.000000 39 H 6.302912 4.960174 4.306913 0.000000 40 H 4.764147 4.301287 4.959125 2.472274 0.000000 41 H 8.207935 8.804217 10.086111 7.324577 5.426017 42 H 11.096124 12.249520 13.922148 11.567817 9.485753 43 H 9.734636 11.177303 13.144229 11.543746 9.235801 44 H 6.030741 7.107309 9.061379 8.306301 6.113497 45 H 4.832551 5.528714 7.345097 6.678560 4.606644 46 H 5.807119 6.876373 8.453265 6.377349 4.041535 47 H 5.372212 6.965025 8.864987 7.545745 5.158405 48 H 6.703000 8.111957 9.924062 8.087257 5.702690 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482151 5.995944 4.538485 0.000000 45 H 4.566546 7.201887 6.089707 1.771813 0.000000 46 H 3.494524 6.390635 6.054386 4.766710 4.410453 47 H 4.896115 6.870050 5.981430 4.905113 4.824663 48 H 3.557315 5.128273 4.538815 4.413938 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722072 0.0655497 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1686286731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000008 0.000009 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2419. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3293 1983. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000059 0.000000645 0.000000377 2 9 0.000000208 0.000001098 0.000000603 3 9 -0.000000493 0.000000370 -0.000000109 4 8 0.000000097 0.000000248 -0.000000650 5 7 0.000000865 -0.000000194 0.000000097 6 7 0.000000650 -0.000000473 0.000000284 7 7 0.000001106 -0.000000446 0.000000249 8 7 -0.000000111 0.000000042 -0.000000222 9 7 -0.000000467 -0.000002020 -0.000001212 10 6 0.000000856 -0.000000938 0.000000319 11 6 0.000000817 -0.000000139 0.000000745 12 6 0.000000494 0.000000168 0.000000379 13 6 0.000000052 0.000000686 0.000000035 14 6 -0.000000375 0.000000231 0.000000069 15 6 -0.000000498 0.000000869 0.000000054 16 6 -0.000000396 0.000000669 0.000000179 17 6 -0.000000088 0.000000413 0.000000049 18 6 -0.000000100 -0.000000065 -0.000000078 19 6 -0.000000302 -0.000001737 -0.000000851 20 6 -0.000000123 -0.000000545 -0.000000313 21 6 -0.000000094 -0.000000559 -0.000000402 22 6 -0.000000002 -0.000001131 -0.000000519 23 6 -0.000000357 -0.000001284 -0.000000761 24 6 -0.000000444 -0.000001105 -0.000000748 25 6 -0.000000473 -0.000000730 -0.000000571 26 6 0.000000021 0.000000436 0.000000408 27 6 -0.000000223 0.000000367 0.000000033 28 6 -0.000000235 0.000000527 0.000000119 29 6 -0.000000111 0.000000892 0.000000378 30 6 0.000000096 0.000001107 0.000000481 31 6 0.000000160 0.000001008 0.000000431 32 1 0.000001034 -0.000001111 0.000000082 33 1 0.000000911 0.000000159 0.000000581 34 1 -0.000000229 -0.000000501 0.000000385 35 1 -0.000000080 0.000000858 0.000000430 36 1 0.000000033 0.000000215 0.000000096 37 1 0.000000120 -0.000000479 -0.000000126 38 1 0.000000023 -0.000001189 -0.000000502 39 1 -0.000000615 -0.000001322 -0.000000934 40 1 -0.000000523 -0.000000588 -0.000000595 41 1 -0.000000299 0.000000008 -0.000000138 42 1 -0.000000144 0.000001027 0.000000391 43 1 0.000000202 0.000001381 0.000000720 44 1 0.000000667 0.000000455 0.000000650 45 1 0.000000600 0.000000071 0.000000352 46 1 -0.000000810 0.000000548 -0.000000277 47 1 -0.000000799 0.000001030 -0.000000021 48 1 -0.000000677 0.000001032 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 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 0.000000652 RMS 0.000000083 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= -1.05D-11 DEPred=-2.84D-11 R= 3.68D-01 Trust test= 3.68D-01 RLast= 6.74D-05 DXMaxT set to 7.55D-02 ITU= 0 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 --- 0.00191 0.00273 0.00307 0.00389 0.00623 Eigenvalues --- 0.00800 0.00948 0.01217 0.01364 0.01619 Eigenvalues --- 0.01794 0.01889 0.02044 0.02067 0.02078 Eigenvalues --- 0.02128 0.02137 0.02173 0.02174 0.02179 Eigenvalues --- 0.02186 0.02202 0.02207 0.02210 0.02228 Eigenvalues --- 0.02235 0.02254 0.02258 0.02286 0.02414 Eigenvalues --- 0.02484 0.02493 0.03109 0.04538 0.04617 Eigenvalues --- 0.04906 0.05083 0.05424 0.05534 0.05609 Eigenvalues --- 0.05701 0.05923 0.06410 0.06597 0.07005 Eigenvalues --- 0.07398 0.08464 0.08540 0.09739 0.12669 Eigenvalues --- 0.14962 0.15520 0.15758 0.15882 0.15953 Eigenvalues --- 0.15998 0.16000 0.16002 0.16006 0.16011 Eigenvalues --- 0.16014 0.16042 0.16150 0.16837 0.18295 Eigenvalues --- 0.18915 0.19367 0.20659 0.22003 0.22053 Eigenvalues --- 0.22543 0.22901 0.23306 0.23386 0.23915 Eigenvalues --- 0.24123 0.24432 0.24662 0.24953 0.25003 Eigenvalues --- 0.25053 0.25244 0.25768 0.25870 0.27047 Eigenvalues --- 0.27794 0.28799 0.29358 0.29495 0.30796 Eigenvalues --- 0.31772 0.33359 0.34260 0.34465 0.34553 Eigenvalues --- 0.34563 0.34693 0.34757 0.34811 0.35326 Eigenvalues --- 0.35415 0.35451 0.35474 0.35489 0.35493 Eigenvalues --- 0.35671 0.35861 0.35963 0.36300 0.36394 Eigenvalues --- 0.39890 0.40019 0.41018 0.41668 0.42323 Eigenvalues --- 0.42905 0.43967 0.45364 0.45838 0.46591 Eigenvalues --- 0.46758 0.46803 0.47164 0.47537 0.47626 Eigenvalues --- 0.47898 0.48006 0.49896 0.51383 0.52114 Eigenvalues --- 0.52528 0.54088 0.54672 0.56999 0.59254 Eigenvalues --- 0.62802 0.67676 1.26039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-6.32667886D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91420324D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 -0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85603 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.183427D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979372 6.699114 2 9 0 -1.993582 10.817070 2.790062 3 9 0 2.391070 9.345630 -0.041703 4 8 0 1.083792 8.428306 4.480281 5 7 0 1.110966 11.214343 5.090825 6 7 0 2.125230 10.941040 5.939601 7 7 0 2.681796 12.650512 4.565846 8 7 0 -0.489284 7.380117 6.492282 9 7 0 3.766241 4.199949 11.972477 10 6 0 3.039731 11.827055 5.584897 11 6 0 1.460326 12.231176 4.281560 12 6 0 -0.109724 10.439017 5.114067 13 6 0 -0.053228 9.196320 4.182440 14 6 0 -1.352504 8.344426 4.379588 15 6 0 -1.369622 7.119284 3.455854 16 6 0 -1.475251 7.895615 5.810160 17 6 0 -2.183644 7.277637 8.054224 18 6 0 -0.864006 7.030438 7.772138 19 6 0 2.981167 4.682001 11.262310 20 6 0 0.123671 6.433771 8.681941 21 6 0 -0.110561 6.363017 10.063670 22 6 0 0.820038 5.787194 10.912888 23 6 0 2.016355 5.273853 10.390003 24 6 0 2.265957 5.345840 9.012373 25 6 0 1.325544 5.921068 8.171995 26 6 0 0.071672 9.646019 2.730613 27 6 0 1.188203 9.284990 1.974454 28 6 0 1.302793 9.709717 0.659450 29 6 0 0.338852 10.493380 0.044094 30 6 0 -0.779688 10.860663 0.785682 31 6 0 -0.892152 10.436139 2.099935 32 1 0 3.997108 11.883989 6.085679 33 1 0 0.802726 12.631580 3.522667 34 1 0 0.898808 7.980883 5.329978 35 1 0 -2.210902 8.979293 4.143894 36 1 0 -2.733841 7.069972 8.960789 37 1 0 -1.020664 6.776418 10.485646 38 1 0 0.630856 5.739932 11.979858 39 1 0 3.190943 4.948845 8.607968 40 1 0 1.514068 5.969941 7.105440 41 1 0 1.960914 8.672296 2.421527 42 1 0 0.461931 10.806425 -0.986571 43 1 0 -1.566280 11.471876 0.357108 44 1 0 -0.941643 11.087921 4.835980 45 1 0 -0.251911 10.115138 6.146432 46 1 0 -0.489840 6.497035 3.635490 47 1 0 -2.264929 6.519253 3.637496 48 1 0 -1.371380 7.427259 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927252 0.000000 3 F 8.717677 5.423025 0.000000 4 O 4.639111 4.246559 4.795707 0.000000 5 N 5.446929 3.884528 5.610134 2.852281 0.000000 6 N 5.938320 5.186480 6.196128 3.086752 1.350499 7 N 7.632961 5.326733 5.677700 4.515304 2.192189 8 N 2.556056 5.270863 7.406257 2.760691 4.384766 9 N 9.349248 12.699551 13.141904 9.011522 10.178867 10 C 7.218634 5.845119 6.183596 4.073987 2.083184 11 C 6.596223 4.019172 5.280461 3.826629 1.345701 12 C 4.088712 3.015435 5.833647 2.422628 1.446290 13 C 4.036808 2.886264 4.882650 1.404054 2.500586 14 C 2.848711 3.008578 5.879164 2.439817 3.848502 15 C 3.715541 3.808705 5.597529 2.963482 5.059245 16 C 1.737249 4.233741 7.162073 2.932752 4.268480 17 C 1.714649 6.346268 9.526208 4.977272 5.927381 18 C 2.543235 6.358900 8.775634 4.072379 5.347431 19 C 8.188895 11.583013 12.242482 7.976888 9.179127 20 C 3.982879 7.642664 9.472169 4.749099 6.060094 21 C 4.699297 8.734400 10.829253 6.071749 7.053842 22 C 6.073851 9.959740 11.624701 6.958697 7.964609 23 C 6.764699 10.225750 11.204476 6.763509 8.011894 24 C 6.297188 9.316394 9.899003 5.607046 7.152054 25 C 4.981853 7.997039 8.962578 4.469165 6.128492 26 C 5.267922 2.374904 3.627062 2.359778 3.018340 27 C 6.424961 3.624395 2.348501 2.650279 3.666080 28 C 7.595379 4.078214 1.344813 4.035930 4.683779 29 C 7.843987 3.617370 2.352932 4.949670 5.156108 30 C 6.931681 2.343710 3.610207 4.799894 4.715286 31 C 5.611313 1.354449 4.068829 3.688061 3.682867 32 H 8.006245 6.920100 6.824034 4.796505 3.125377 33 H 6.777331 3.412989 5.101474 4.320131 2.136046 34 H 4.099664 4.781323 5.739716 0.977952 3.249226 35 H 2.845765 2.292927 6.231499 3.357343 4.114236 36 H 2.448639 7.257176 10.606045 6.041054 6.850910 37 H 4.423486 8.746169 11.360716 6.574335 7.303638 38 H 6.770152 10.822077 12.673490 7.979733 8.812403 39 H 7.122453 9.755173 9.735930 5.795216 7.480179 40 H 4.926383 7.377043 7.952739 3.622175 5.632488 41 H 6.561039 4.513747 2.589579 2.251076 3.782799 42 H 8.877450 4.504732 2.597744 5.994050 6.125552 43 H 7.374035 2.555508 4.510054 5.769468 5.444451 44 H 4.150935 2.316402 6.159087 3.361913 2.072228 45 H 3.497199 3.845952 6.772777 2.721316 2.044503 46 H 4.208551 4.651741 5.471370 2.630551 5.189757 47 H 3.463557 4.388964 6.572917 3.945720 5.962609 48 H 4.611328 3.467614 4.882063 3.365499 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452113 6.445461 0.000000 9 N 9.194064 11.289208 7.632529 0.000000 10 C 1.321798 1.358184 5.749135 9.975056 0.000000 11 C 2.203554 1.322366 5.676358 11.356410 2.087228 12 C 2.434862 3.603310 3.376449 10.049222 3.473816 13 C 3.298082 4.422534 2.970540 10.011830 4.295818 14 C 4.612014 5.903613 2.477603 10.051378 5.733515 15 C 5.743588 6.945542 3.172211 10.364963 6.792520 16 C 4.717502 6.437267 1.305051 8.894117 5.990995 17 C 6.038091 8.044195 2.306734 7.760541 7.353803 18 C 5.252288 7.378229 1.378668 6.862485 6.559780 19 C 8.260716 10.412945 6.486681 1.163207 9.126239 20 C 5.642884 7.882520 2.462903 5.393135 6.868959 21 C 6.554769 8.806584 3.732659 4.832391 7.735597 22 C 7.280057 9.531853 4.877857 3.510297 8.354307 23 C 7.206590 9.422246 5.089873 2.592218 8.190287 24 C 6.384982 8.561703 4.252117 3.510859 7.372412 25 C 5.551864 7.754299 2.871212 4.833520 6.671746 26 C 4.023902 4.382672 4.427091 11.345553 4.659746 27 C 4.398058 4.502542 5.182014 11.509317 4.788064 28 C 5.483845 5.080340 6.531501 12.822274 5.635610 29 C 6.176452 5.530720 7.208144 13.915480 6.306659 30 C 5.916747 5.429095 6.690576 13.790393 6.209214 31 C 4.909435 4.874144 5.366030 12.572103 5.435008 32 H 2.101052 2.151162 6.370079 9.682569 1.081941 33 H 3.232416 2.149299 6.169746 12.299354 3.147101 34 H 3.261638 5.056519 1.907529 8.163358 4.409260 35 H 5.086753 6.131427 3.322086 10.947834 6.144541 36 H 6.908206 8.932361 3.350784 7.717407 8.207351 37 H 6.921507 9.124540 4.073546 5.635895 8.124844 38 H 8.109831 10.340698 5.835958 3.493170 9.151571 39 H 6.645474 8.712845 4.891961 3.494529 7.514759 40 H 5.142424 7.241765 2.525466 5.647407 6.240631 41 H 4.189396 4.576459 4.923844 10.699613 4.596005 42 H 7.124363 6.257619 8.281162 14.916464 7.132386 43 H 6.713662 6.094982 7.452702 14.704880 6.976479 44 H 3.262708 3.955246 4.086046 10.978976 4.118073 45 H 2.525013 4.187244 2.767001 9.223763 3.752451 46 H 5.647716 6.984993 2.990166 9.638266 6.683351 47 H 6.642694 7.932482 3.470419 10.546378 7.752713 48 H 6.086790 6.954803 4.179252 11.326975 6.993730 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798796 2.543870 1.566112 0.000000 15 C 5.901003 3.918883 2.564156 1.534454 0.000000 16 C 5.454477 2.969529 2.522589 1.504339 2.481251 17 C 7.214503 4.789571 4.817752 3.915582 4.672549 18 C 6.680893 4.387789 4.270169 3.670776 4.346706 19 C 10.393934 8.972053 8.928113 8.919974 9.263394 20 C 7.399993 5.369003 5.282848 4.933552 5.478306 21 C 8.386643 6.411891 6.528382 6.146316 6.769078 22 C 9.268732 7.492012 7.594977 7.344616 7.885203 23 C 9.275052 7.683400 7.629074 7.543389 7.934285 24 C 8.392704 6.839671 6.597960 6.599051 6.872950 25 C 7.414250 5.641168 5.342737 5.237075 5.562520 26 C 3.319162 2.518453 1.525002 2.538019 2.997948 27 C 3.751907 3.587975 2.534603 3.622777 3.664327 28 C 4.416136 4.729767 3.809702 4.770120 4.655322 29 C 4.715269 5.090070 4.354538 5.125933 5.093477 30 C 4.372314 4.400177 3.851720 4.424446 4.634194 31 C 3.676384 3.114032 2.564716 3.127939 3.614971 32 H 3.132196 4.460723 5.220260 6.637590 7.643310 33 H 1.081055 2.858750 3.601246 4.874322 5.925282 34 H 4.413556 2.665742 1.923669 2.470589 3.066018 35 H 4.906283 2.736235 2.168904 1.093369 2.154248 36 H 8.131682 5.747497 5.877045 4.951740 5.671669 37 H 8.625566 6.564930 6.820724 6.312901 7.046794 38 H 10.103863 8.352780 8.556536 8.275337 8.863586 39 H 8.645530 7.296831 6.939091 7.074749 7.214834 40 H 6.868788 5.155086 4.627080 4.613641 4.791256 41 H 4.046719 3.828657 2.726202 3.862672 3.817610 42 H 5.547965 6.138368 5.438428 6.176510 6.056792 43 H 5.013801 5.081044 4.701132 5.099705 5.346584 44 H 2.717327 1.091099 2.189647 2.811382 4.223505 45 H 3.299564 1.091280 2.177376 2.732849 4.178950 46 H 6.091054 4.227281 2.788534 2.170420 1.092464 47 H 6.849701 4.710597 3.515007 2.171285 1.092981 48 H 5.882896 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699282 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028543 2.502848 3.717706 1.403228 22 C 5.979266 4.406300 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764113 2.486908 3.718390 1.402643 26 C 3.865294 6.247921 5.756191 10.290603 6.763102 27 C 4.872062 7.236188 6.550398 10.519815 7.365668 28 C 6.126852 8.529534 7.903410 11.853924 8.745428 29 C 6.579276 8.992562 8.553450 12.907453 9.546682 30 C 5.875432 8.224407 7.967955 12.731050 9.097490 31 C 4.534318 6.862772 6.616153 11.491815 7.770048 32 H 6.777149 7.955837 7.073297 8.927389 7.172794 33 H 5.731594 7.623524 7.225565 11.306790 8.092716 34 H 2.423633 4.173437 3.158323 7.100099 3.772273 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940728 37 H 4.829019 2.741452 2.729871 4.583060 2.163391 38 H 6.866427 5.069176 4.648109 2.675454 3.408065 39 H 6.187450 5.883544 4.634032 2.675957 3.408612 40 H 3.784441 4.035261 2.687820 4.592466 2.152603 41 H 4.888077 7.130898 6.269363 9.753093 6.897770 42 H 7.643366 10.059194 9.629703 13.924447 10.616715 43 H 6.521788 8.787399 8.671922 13.627366 9.876299 44 H 3.380028 5.139837 5.009014 9.885442 6.130858 45 H 2.556545 3.927171 3.540191 8.132895 4.485792 46 H 2.766993 4.796198 4.187646 8.573834 5.084001 47 H 2.690434 4.482102 4.395358 9.435827 5.582038 48 H 3.436360 5.706855 5.403217 10.241563 6.526209 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036482 9.077456 9.031273 7.922559 6.712384 27 C 8.698284 9.605505 9.359301 8.136999 7.052967 28 C 10.081535 10.988732 10.717730 9.473248 8.413841 29 C 10.846833 11.853709 11.708771 10.518599 9.377760 30 C 10.332358 11.439384 11.457455 10.361837 9.131769 31 C 8.978991 10.110016 10.189889 9.146944 7.885046 32 H 7.948490 8.400394 8.132926 7.369519 6.859037 33 H 9.105696 10.072799 10.137522 9.239043 8.180498 34 H 5.103348 5.998946 5.846433 4.729966 3.535817 35 H 6.804417 8.074365 8.403206 7.546280 6.171287 36 H 2.932189 4.252796 5.275705 5.288977 4.291944 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247795 9.040388 8.663088 7.389019 6.406312 42 H 11.923903 12.919677 12.745667 11.534790 10.415943 43 H 11.065121 12.224345 12.325167 11.275104 10.012321 44 H 7.095362 8.254092 8.567398 7.791178 6.554807 45 H 5.426154 6.526812 6.825758 6.107330 4.917468 46 H 6.440754 7.428336 7.307574 6.150653 4.920085 47 H 6.779486 7.936263 8.091772 7.127071 5.814723 48 H 7.831983 8.935019 8.935045 7.822244 6.540027 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386352 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627969 5.616665 6.436673 7.198430 7.207978 33 H 3.174171 3.707455 4.121330 4.109447 3.623709 34 H 3.195862 3.611646 4.996590 5.879351 5.635699 35 H 2.766231 4.043987 5.002092 5.059848 4.106764 36 H 7.302193 8.312497 9.600776 10.033375 9.220652 37 H 8.340765 9.143983 10.514601 11.166473 10.527509 38 H 10.055781 10.629495 12.015087 12.850797 12.390362 39 H 8.144729 8.174144 9.455684 10.593217 10.578453 40 H 5.893485 6.117414 7.455290 8.467895 8.313833 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745626 3.996891 4.937646 4.995530 4.059900 45 H 3.463033 4.490933 5.717381 6.142524 5.438014 46 H 3.324185 3.653432 4.731985 5.436509 5.219834 47 H 4.007344 4.726429 5.637062 5.957004 5.402464 48 H 2.666408 3.192196 3.926364 4.232193 3.842981 31 32 33 34 35 31 C 0.000000 32 H 6.472040 0.000000 33 H 3.117168 4.163173 0.000000 34 H 4.434974 5.040316 4.990450 0.000000 35 H 2.835360 7.123706 4.775675 3.474754 0.000000 36 H 7.860929 8.760519 8.544703 5.216194 5.207826 37 H 9.150422 8.403870 9.278511 5.631698 6.818149 38 H 11.044762 9.155458 10.910931 7.022432 8.942672 39 H 9.441216 7.423481 9.517788 5.019199 8.084083 40 H 7.126843 6.494718 7.597348 2.752217 5.630484 41 H 3.369651 5.280821 4.269641 3.172571 4.523808 42 H 3.390748 7.979684 4.876531 6.933494 6.066640 43 H 2.136503 7.996102 4.120420 6.556914 4.579111 44 H 2.813043 5.156232 2.674041 3.644857 2.556622 45 H 4.109390 4.602900 3.785351 2.558475 3.022904 46 H 4.246919 7.426669 6.270255 2.646023 3.063027 47 H 4.426127 8.601576 6.839900 3.874286 2.512201 48 H 3.062284 7.887488 5.749382 3.741846 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312216 0.000000 38 H 4.712215 2.456520 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764149 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804214 10.086104 7.324555 5.425996 42 H 11.096126 12.249523 13.922146 11.567797 9.485737 43 H 9.734643 11.177313 13.144234 11.543734 9.235790 44 H 6.030749 7.107323 9.061386 8.306288 6.113484 45 H 4.832558 5.528726 7.345104 6.678547 4.606629 46 H 5.807116 6.876370 8.453262 6.377350 4.041537 47 H 5.372208 6.965020 8.864983 7.545749 5.158411 48 H 6.702997 8.111955 9.924060 8.087257 5.702690 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995946 4.538490 0.000000 45 H 4.566541 7.201887 6.089711 1.771813 0.000000 46 H 3.494519 6.390631 6.054384 4.766712 4.410455 47 H 4.896113 6.870051 5.981432 4.905118 4.824665 48 H 3.557316 5.128273 4.538814 4.413941 4.738974 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293475 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692340130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000002 -0.000002 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 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 2.33D-15 for 2797 397. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3330 1969. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000098 0.000000726 0.000000372 2 9 0.000000428 0.000001046 0.000000720 3 9 -0.000000426 0.000000369 -0.000000145 4 8 -0.000000058 -0.000000065 -0.000000148 5 7 0.000000662 -0.000000097 0.000000327 6 7 0.000000842 -0.000000594 0.000000245 7 7 0.000001024 -0.000000493 0.000000388 8 7 -0.000000204 0.000000064 -0.000000111 9 7 -0.000000436 -0.000002072 -0.000001154 10 6 0.000000857 -0.000000813 0.000000232 11 6 0.000000960 -0.000000112 0.000000524 12 6 0.000000483 0.000000041 0.000000317 13 6 0.000000162 0.000000505 0.000000086 14 6 -0.000000136 0.000000446 0.000000224 15 6 -0.000000600 0.000000853 -0.000000019 16 6 -0.000000318 0.000000502 0.000000059 17 6 -0.000000043 0.000000336 0.000000026 18 6 -0.000000140 -0.000000167 0.000000029 19 6 -0.000000427 -0.000001616 -0.000001033 20 6 -0.000000169 -0.000000446 -0.000000300 21 6 -0.000000053 -0.000000643 -0.000000362 22 6 0.000000072 -0.000001101 -0.000000578 23 6 -0.000000338 -0.000001312 -0.000000703 24 6 -0.000000527 -0.000001139 -0.000000697 25 6 -0.000000338 -0.000000757 -0.000000528 26 6 -0.000000110 0.000000555 0.000000147 27 6 -0.000000137 0.000000344 -0.000000059 28 6 -0.000000289 0.000000497 0.000000141 29 6 -0.000000080 0.000000945 0.000000284 30 6 0.000000094 0.000001097 0.000000521 31 6 -0.000000010 0.000000899 0.000000511 32 1 0.000000994 -0.000001108 0.000000109 33 1 0.000000916 0.000000205 0.000000628 34 1 -0.000000284 -0.000000207 0.000000052 35 1 -0.000000007 0.000000987 0.000000339 36 1 0.000000033 0.000000241 0.000000157 37 1 0.000000113 -0.000000442 -0.000000125 38 1 0.000000015 -0.000001167 -0.000000518 39 1 -0.000000637 -0.000001334 -0.000000942 40 1 -0.000000530 -0.000000628 -0.000000585 41 1 -0.000000380 0.000000096 -0.000000186 42 1 -0.000000140 0.000001045 0.000000359 43 1 0.000000188 0.000001392 0.000000724 44 1 0.000000602 0.000000486 0.000000568 45 1 0.000000532 0.000000065 0.000000369 46 1 -0.000000800 0.000000559 -0.000000250 47 1 -0.000000788 0.000001016 -0.000000034 48 1 -0.000000676 0.000000996 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000057 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= 2.68D-11 DEPred=-6.18D-12 R=-4.34D+00 Trust test=-4.34D+00 RLast= 3.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 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 --- 0.00189 0.00271 0.00305 0.00392 0.00583 Eigenvalues --- 0.00803 0.00950 0.01238 0.01347 0.01620 Eigenvalues --- 0.01794 0.01891 0.02044 0.02067 0.02079 Eigenvalues --- 0.02128 0.02138 0.02174 0.02175 0.02181 Eigenvalues --- 0.02186 0.02202 0.02207 0.02210 0.02228 Eigenvalues --- 0.02235 0.02254 0.02259 0.02289 0.02421 Eigenvalues --- 0.02484 0.02494 0.03094 0.04566 0.04608 Eigenvalues --- 0.04902 0.05069 0.05395 0.05535 0.05602 Eigenvalues --- 0.05659 0.05937 0.06500 0.06601 0.06996 Eigenvalues --- 0.07408 0.08500 0.08547 0.09747 0.12657 Eigenvalues --- 0.14893 0.15535 0.15770 0.15899 0.15957 Eigenvalues --- 0.15998 0.16000 0.16001 0.16007 0.16009 Eigenvalues --- 0.16014 0.16044 0.16133 0.16832 0.18333 Eigenvalues --- 0.18979 0.19450 0.20694 0.22026 0.22132 Eigenvalues --- 0.22658 0.22903 0.23305 0.23405 0.23928 Eigenvalues --- 0.24169 0.24373 0.24669 0.24947 0.24999 Eigenvalues --- 0.25057 0.25314 0.25769 0.25876 0.26954 Eigenvalues --- 0.27839 0.28865 0.29336 0.29440 0.30808 Eigenvalues --- 0.31829 0.33353 0.34291 0.34463 0.34553 Eigenvalues --- 0.34575 0.34699 0.34770 0.34808 0.35327 Eigenvalues --- 0.35415 0.35452 0.35476 0.35489 0.35492 Eigenvalues --- 0.35670 0.35859 0.35962 0.36339 0.36422 Eigenvalues --- 0.39919 0.39962 0.40954 0.41671 0.42325 Eigenvalues --- 0.42888 0.43958 0.45363 0.45906 0.46589 Eigenvalues --- 0.46741 0.46809 0.47218 0.47486 0.47632 Eigenvalues --- 0.47912 0.48014 0.49510 0.51384 0.52126 Eigenvalues --- 0.52624 0.54029 0.54740 0.57006 0.59237 Eigenvalues --- 0.62718 0.67745 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.72785377D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88963573D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 -0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.01324 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000021 0.000004 NO Predicted change in Energy=-9.414668D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979385 6.699116 2 9 0 -1.993582 10.817062 2.790062 3 9 0 2.391074 9.345643 -0.041706 4 8 0 1.083797 8.428307 4.480282 5 7 0 1.110958 11.214347 5.090827 6 7 0 2.125225 10.941045 5.939600 7 7 0 2.681777 12.650533 4.565858 8 7 0 -0.489281 7.380109 6.492278 9 7 0 3.766230 4.199929 11.972477 10 6 0 3.039719 11.827070 5.584902 11 6 0 1.460310 12.231189 4.281569 12 6 0 -0.109727 10.439014 5.114065 13 6 0 -0.053224 9.196317 4.182437 14 6 0 -1.352497 8.344419 4.379584 15 6 0 -1.369609 7.119276 3.455852 16 6 0 -1.475246 7.895611 5.810157 17 6 0 -2.183637 7.277651 8.054227 18 6 0 -0.864002 7.030440 7.772138 19 6 0 2.981160 4.681986 11.262310 20 6 0 0.123673 6.433770 8.681941 21 6 0 -0.110545 6.363048 10.063674 22 6 0 0.820051 5.787221 10.912892 23 6 0 2.016351 5.273843 10.390003 24 6 0 2.265939 5.345798 9.012369 25 6 0 1.325529 5.921032 8.171991 26 6 0 0.071675 9.646018 2.730611 27 6 0 1.188207 9.284994 1.974451 28 6 0 1.302796 9.709724 0.659448 29 6 0 0.338851 10.493383 0.044092 30 6 0 -0.779690 10.860661 0.785682 31 6 0 -0.892152 10.436134 2.099934 32 1 0 3.997096 11.884008 6.085685 33 1 0 0.802707 12.631593 3.522679 34 1 0 0.898811 7.980882 5.329978 35 1 0 -2.210897 8.979283 4.143886 36 1 0 -2.733833 7.069994 8.960794 37 1 0 -1.020634 6.776478 10.485652 38 1 0 0.630881 5.739984 11.979865 39 1 0 3.190911 4.948774 8.607961 40 1 0 1.514041 5.969880 7.105432 41 1 0 1.960921 8.672304 2.421524 42 1 0 0.461929 10.806431 -0.986572 43 1 0 -1.566284 11.471872 0.357109 44 1 0 -0.941648 11.087914 4.835976 45 1 0 -0.251915 10.115134 6.146430 46 1 0 -0.489826 6.497029 3.635492 47 1 0 -2.264915 6.519243 3.637492 48 1 0 -1.371365 7.427249 2.407450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927238 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246558 4.795712 0.000000 5 N 5.446911 3.884524 5.610138 2.852284 0.000000 6 N 5.938305 5.186476 6.196129 3.086751 1.350499 7 N 7.632942 5.326730 5.677715 4.515313 2.192189 8 N 2.556056 5.270860 7.406263 2.760693 4.384771 9 N 9.349247 12.699552 13.141918 9.011526 10.178882 10 C 7.218618 5.845115 6.183603 4.073991 2.083184 11 C 6.596203 4.019169 5.280474 3.826638 1.345701 12 C 4.088695 3.015430 5.833648 2.422628 1.446290 13 C 4.036802 2.886263 4.882651 1.404054 2.500587 14 C 2.848712 3.008576 5.879165 2.439817 3.848501 15 C 3.715551 3.808706 5.597532 2.963481 5.059246 16 C 1.737249 4.233736 7.162076 2.932752 4.268477 17 C 1.714649 6.346257 9.526211 4.977270 5.927367 18 C 2.543235 6.358894 8.775639 4.072379 5.347427 19 C 8.188894 11.583013 12.242495 7.976892 9.179140 20 C 3.982879 7.642660 9.472177 4.749100 6.060095 21 C 4.699297 8.734386 10.829251 6.071739 7.053821 22 C 6.073851 9.959729 11.624703 6.958690 7.964595 23 C 6.764699 10.225749 11.204487 6.763513 8.011904 24 C 6.297187 9.316402 9.899025 5.607061 7.152087 25 C 4.981852 7.997047 8.962598 4.469181 6.128524 26 C 5.267917 2.374904 3.627062 2.359780 3.018341 27 C 6.424960 3.624395 2.348501 2.650284 3.666084 28 C 7.595377 4.078214 1.344813 4.035935 4.683782 29 C 7.843982 3.617370 2.352932 4.949673 5.156110 30 C 6.931673 2.343710 3.610207 4.799896 4.715286 31 C 5.611304 1.354449 4.068829 3.688062 3.682866 32 H 8.006229 6.920096 6.824040 4.796509 3.125377 33 H 6.777311 3.412987 5.101493 4.320142 2.136046 34 H 4.099660 4.781320 5.739722 0.977953 3.249230 35 H 2.845764 2.292923 6.231496 3.357342 4.114234 36 H 2.448640 7.257163 10.606048 6.041051 6.850893 37 H 4.423487 8.746145 11.360706 6.574317 7.303596 38 H 6.770153 10.822061 12.673485 7.979721 8.812376 39 H 7.122452 9.755189 9.735961 5.795240 7.480230 40 H 4.926380 7.377060 7.952770 3.622208 5.632544 41 H 6.561041 4.513747 2.589579 2.251081 3.782803 42 H 8.877446 4.504732 2.597744 5.994054 6.125554 43 H 7.374024 2.555508 4.510054 5.769469 5.444449 44 H 4.150915 2.316396 6.159086 3.361913 2.072228 45 H 3.497179 3.845947 6.772779 2.721316 2.044503 46 H 4.208561 4.651743 5.471377 2.630551 5.189759 47 H 3.463572 4.388964 6.572920 3.945719 5.962609 48 H 4.611336 3.467619 4.882064 3.365497 5.263512 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452119 6.445469 0.000000 9 N 9.194082 11.289231 7.632529 0.000000 10 C 1.321798 1.358184 5.749142 9.975079 0.000000 11 C 2.203554 1.322365 5.676365 11.356428 2.087228 12 C 2.434862 3.603310 3.376452 10.049231 3.473816 13 C 3.298081 4.422538 2.970543 10.011835 4.295819 14 C 4.612013 5.903615 2.477603 10.051378 5.733516 15 C 5.743587 6.945548 3.172207 10.364957 6.792522 16 C 4.717501 6.437266 1.305051 8.894117 5.990994 17 C 6.038079 8.044180 2.306734 7.760539 7.353790 18 C 5.252286 7.378226 1.378668 6.862484 6.559779 19 C 8.260732 10.412965 6.486681 1.163207 9.126260 20 C 5.642887 7.882524 2.462903 5.393134 6.868964 21 C 6.554747 8.806561 3.732656 4.832390 7.735574 22 C 7.280042 9.531837 4.877855 3.510297 8.354291 23 C 7.206603 9.422262 5.089873 2.592217 8.190303 24 C 6.385021 8.561748 4.252119 3.510859 7.372459 25 C 5.551902 7.754340 2.871215 4.833520 6.671789 26 C 4.023900 4.382678 4.427094 11.345559 4.659748 27 C 4.398058 4.502554 5.182019 11.509327 4.788069 28 C 5.483845 5.080353 6.531505 12.822285 5.635615 29 C 6.176451 5.530729 7.208147 13.915490 6.306662 30 C 5.916745 5.429100 6.690577 13.790400 6.209215 31 C 4.909433 4.874147 5.366030 12.572107 5.435008 32 H 2.101052 2.151162 6.370086 9.682597 1.081941 33 H 3.232416 2.149299 6.169752 12.299371 3.147101 34 H 3.261640 5.056528 1.907530 8.163363 4.409267 35 H 5.086752 6.131426 3.322087 10.947835 6.144540 36 H 6.908190 8.932341 3.350784 7.717404 8.207333 37 H 6.921462 9.124491 4.073542 5.635895 8.124795 38 H 8.109802 10.340665 5.835956 3.493170 9.151538 39 H 6.645536 8.712916 4.891965 3.494528 7.514832 40 H 5.142489 7.241835 2.525471 5.647407 6.240704 41 H 4.189397 4.576473 4.923850 10.699625 4.596011 42 H 7.124362 6.257628 8.281164 14.916475 7.132389 43 H 6.713660 6.094984 7.452702 14.704885 6.976479 44 H 3.262709 3.955244 4.086048 10.978984 4.118073 45 H 2.525016 4.187243 2.767004 9.223772 3.752452 46 H 5.647715 6.985002 2.990161 9.638258 6.683355 47 H 6.642693 7.932487 3.470414 10.546369 7.752715 48 H 6.086788 6.954810 4.179249 11.326969 6.993732 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392795 1.554162 0.000000 14 C 4.798799 2.543868 1.566112 0.000000 15 C 5.901009 3.918882 2.564156 1.534454 0.000000 16 C 5.454476 2.969526 2.522589 1.504339 2.481252 17 C 7.214488 4.789558 4.817748 3.915583 4.672555 18 C 6.680890 4.387785 4.270168 3.670776 4.346706 19 C 10.393950 8.972061 8.928117 8.919973 9.263388 20 C 7.399996 5.369003 5.282849 4.933552 5.478304 21 C 8.386621 6.411874 6.528373 6.146313 6.769080 22 C 9.268716 7.492000 7.594970 7.344614 7.885203 23 C 9.275064 7.683406 7.629077 7.543389 7.934280 24 C 8.392742 6.839694 6.597973 6.599053 6.872940 25 C 7.414286 5.641191 5.342751 5.237078 5.562510 26 C 3.319169 2.518453 1.525002 2.538018 2.997949 27 C 3.751919 3.587977 2.534604 3.622778 3.664329 28 C 4.416147 4.729768 3.809702 4.770120 4.655324 29 C 4.715278 5.090069 4.354538 5.125933 5.093480 30 C 4.372319 4.400175 3.851719 4.424445 4.634196 31 C 3.676388 3.114030 2.564716 3.127937 3.614973 32 H 3.132196 4.460723 5.220261 6.637591 7.643312 33 H 1.081055 2.858750 3.601252 4.874325 5.925290 34 H 4.413564 2.665742 1.923669 2.470586 3.066014 35 H 4.906282 2.736233 2.168903 1.093369 2.154248 36 H 8.131661 5.747482 5.877041 4.951741 5.671678 37 H 8.625521 6.564897 6.820705 6.312895 7.046800 38 H 10.103833 8.352759 8.556525 8.275334 8.863589 39 H 8.645589 7.296866 6.939113 7.074753 7.214821 40 H 6.868849 5.155126 4.627107 4.613646 4.791240 41 H 4.046732 3.828659 2.726204 3.862674 3.817612 42 H 5.547973 6.138368 5.438428 6.176509 6.056795 43 H 5.013803 5.081042 4.701132 5.099703 5.346586 44 H 2.717324 1.091099 2.189646 2.811380 4.223504 45 H 3.299562 1.091280 2.177376 2.732847 4.178949 46 H 6.091062 4.227281 2.788535 2.170420 1.092464 47 H 6.849706 4.710596 3.515007 2.171285 1.092981 48 H 5.882903 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433011 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722665 3.028545 2.502848 3.717706 1.403227 22 C 5.979264 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206822 4.270279 1.429010 2.800917 24 C 5.545464 4.944574 3.764667 2.452432 2.425319 25 C 4.161918 3.764110 2.486908 3.718390 1.402643 26 C 3.865294 6.247918 5.756191 10.290608 6.763104 27 C 4.872064 7.236189 6.550401 10.519824 7.365673 28 C 6.126853 8.529534 7.903413 11.853934 8.745433 29 C 6.579276 8.992560 8.553451 12.907461 9.546685 30 C 5.875429 8.224401 7.967953 12.731055 9.097491 31 C 4.534315 6.862765 6.616150 11.491819 7.770047 32 H 6.777149 7.955824 7.073296 8.927413 7.172799 33 H 5.731592 7.623508 7.225561 11.306804 8.092718 34 H 2.423631 4.173434 3.158322 7.100103 3.772274 35 H 2.119431 4.264629 4.333166 9.802866 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829015 2.741456 2.729870 4.583060 2.163391 38 H 6.866425 5.069178 4.648109 2.675454 3.408064 39 H 6.187453 5.883540 4.634032 2.675956 3.408612 40 H 3.784444 4.035257 2.687819 4.592466 2.152602 41 H 4.888081 7.130902 6.269368 9.753104 6.897778 42 H 7.643366 10.059192 9.629704 13.924455 10.616719 43 H 6.521784 8.787391 8.671919 13.627370 9.876297 44 H 3.380023 5.139823 5.009009 9.885449 6.130857 45 H 2.556540 3.927155 3.540186 8.132903 4.485791 46 H 2.766994 4.796205 4.187646 8.573826 5.083998 47 H 2.690436 4.482113 4.395359 9.435819 5.582036 48 H 3.436360 5.706860 5.403217 10.241557 6.526207 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036474 9.077451 9.031277 7.922573 6.712398 27 C 8.698279 9.605503 9.359309 8.137018 7.052985 28 C 10.081530 10.988731 10.717738 9.473267 8.413859 29 C 10.846827 11.853705 11.708778 10.518616 9.377775 30 C 10.332348 11.439378 11.457459 10.361851 9.131782 31 C 8.978981 10.110008 10.189891 9.146957 7.885058 32 H 7.948466 8.400379 8.132945 7.369571 6.859084 33 H 9.105675 10.072784 10.137532 9.239078 8.180531 34 H 5.103339 5.998941 5.846436 4.729980 3.535833 35 H 6.804414 8.074364 8.403207 7.546284 6.171291 36 H 2.932193 4.252797 5.275703 5.288972 4.291939 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084641 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142717 1.084191 41 H 8.247794 9.040389 8.663098 7.389040 6.406332 42 H 11.923897 12.919674 12.745674 11.534807 10.415959 43 H 11.065110 12.224337 12.325170 11.275116 10.012332 44 H 7.095345 8.254081 8.567403 7.791198 6.554827 45 H 5.426135 6.526799 6.825763 6.107353 4.917491 46 H 6.440756 7.428336 7.307567 6.150641 4.920072 47 H 6.779493 7.936267 8.091766 7.127055 5.814708 48 H 7.831983 8.935018 8.935040 7.822236 6.540020 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627970 5.616669 6.436677 7.198433 7.207979 33 H 3.174183 3.707472 4.121347 4.109461 3.623719 34 H 3.195863 3.611650 4.996594 5.879354 5.635700 35 H 2.766228 4.043985 5.002089 5.059844 4.106759 36 H 7.302189 8.312498 9.600776 10.033372 9.220645 37 H 8.340748 9.143970 10.514588 11.166457 10.527489 38 H 10.055770 10.629488 12.015080 12.850788 12.390350 39 H 8.144752 8.174172 9.455712 10.593243 10.578475 40 H 5.893511 6.117444 7.455319 8.467920 8.313855 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913605 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996891 4.937644 4.995528 4.059897 45 H 3.463033 4.490934 5.717382 6.142524 5.438012 46 H 3.324188 3.653437 4.731991 5.436515 5.219839 47 H 4.007345 4.726430 5.637063 5.957005 5.402465 48 H 2.666409 3.192196 3.926365 4.232195 3.842984 31 32 33 34 35 31 C 0.000000 32 H 6.472039 0.000000 33 H 3.117177 4.163172 0.000000 34 H 4.434974 5.040322 4.990458 0.000000 35 H 2.835356 7.123705 4.775675 3.474752 0.000000 36 H 7.860922 8.760501 8.544682 5.216191 5.207826 37 H 9.150402 8.403820 9.278467 5.631682 6.818143 38 H 11.044749 9.155424 10.910902 7.022422 8.942669 39 H 9.441236 7.423563 9.517843 5.019221 8.084089 40 H 7.126865 6.494795 7.597404 2.752250 5.630491 41 H 3.369651 5.280826 4.269658 3.172577 4.523808 42 H 3.390748 7.979686 4.876545 6.933497 6.066635 43 H 2.136503 7.996101 4.120426 6.556914 4.579105 44 H 2.813040 5.156232 2.674036 3.644856 2.556620 45 H 4.109388 4.602902 3.785348 2.558475 3.022903 46 H 4.246923 7.426672 6.270267 2.646019 3.063027 47 H 4.426127 8.601578 6.839906 3.874283 2.512201 48 H 3.062287 7.887489 5.749393 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312227 0.000000 38 H 4.712220 2.456520 0.000000 39 H 6.302908 4.960174 4.306913 0.000000 40 H 4.764142 4.301286 4.959125 2.472275 0.000000 41 H 8.207933 8.804203 10.086099 7.324586 5.426030 42 H 11.096123 12.249508 13.922137 11.567824 9.485763 43 H 9.734634 11.177292 13.144220 11.543755 9.235810 44 H 6.030732 7.107289 9.061366 8.306320 6.113519 45 H 4.832539 5.528689 7.345082 6.678582 4.606671 46 H 5.807125 6.876376 8.453264 6.377333 4.041517 47 H 5.372221 6.965035 8.864991 7.545726 5.158384 48 H 6.703005 8.111959 9.924061 8.087245 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482150 5.995943 4.538485 0.000000 45 H 4.566545 7.201887 6.089708 1.771813 0.000000 46 H 3.494524 6.390637 6.054388 4.766711 4.410453 47 H 4.896115 6.870053 5.981432 4.905116 4.824663 48 H 3.557315 5.128276 4.538818 4.413940 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722072 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1689141566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000008 0.000007 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1110 586. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3464 3389. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000040 0.000000665 0.000000370 2 9 0.000000312 0.000001084 0.000000585 3 9 -0.000000438 0.000000343 -0.000000125 4 8 -0.000000051 0.000000095 -0.000000386 5 7 0.000000751 -0.000000194 0.000000288 6 7 0.000000662 -0.000000493 0.000000216 7 7 0.000001120 -0.000000494 0.000000316 8 7 -0.000000082 -0.000000020 -0.000000136 9 7 -0.000000433 -0.000002034 -0.000001174 10 6 0.000000925 -0.000000845 0.000000290 11 6 0.000000783 -0.000000166 0.000000573 12 6 0.000000553 0.000000241 0.000000336 13 6 0.000000062 0.000000485 0.000000174 14 6 -0.000000303 0.000000423 0.000000121 15 6 -0.000000602 0.000000878 0.000000017 16 6 -0.000000342 0.000000570 0.000000182 17 6 -0.000000064 0.000000337 0.000000041 18 6 -0.000000090 -0.000000001 -0.000000107 19 6 -0.000000287 -0.000001760 -0.000000872 20 6 -0.000000192 -0.000000497 -0.000000378 21 6 -0.000000070 -0.000000607 -0.000000317 22 6 -0.000000155 -0.000001052 -0.000000499 23 6 -0.000000313 -0.000001295 -0.000000764 24 6 -0.000000454 -0.000001097 -0.000000842 25 6 -0.000000415 -0.000000739 -0.000000576 26 6 0.000000053 0.000000474 0.000000300 27 6 -0.000000224 0.000000326 0.000000075 28 6 -0.000000256 0.000000552 0.000000079 29 6 -0.000000107 0.000000899 0.000000350 30 6 0.000000070 0.000001089 0.000000577 31 6 0.000000053 0.000000997 0.000000444 32 1 0.000001036 -0.000001124 0.000000110 33 1 0.000000919 0.000000191 0.000000609 34 1 -0.000000147 -0.000000314 0.000000044 35 1 -0.000000064 0.000000893 0.000000412 36 1 -0.000000001 0.000000236 0.000000116 37 1 0.000000124 -0.000000486 -0.000000120 38 1 0.000000004 -0.000001184 -0.000000491 39 1 -0.000000601 -0.000001320 -0.000000952 40 1 -0.000000500 -0.000000592 -0.000000578 41 1 -0.000000314 0.000000025 -0.000000138 42 1 -0.000000142 0.000001040 0.000000372 43 1 0.000000208 0.000001382 0.000000722 44 1 0.000000646 0.000000452 0.000000652 45 1 0.000000554 0.000000064 0.000000326 46 1 -0.000000778 0.000000538 -0.000000242 47 1 -0.000000774 0.000001033 -0.000000026 48 1 -0.000000675 0.000001003 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002034 RMS 0.000000607 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 0.000000056 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= -4.32D-11 DEPred=-9.41D-12 R= 4.59D+00 Trust test= 4.59D+00 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 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 --- 0.00192 0.00267 0.00306 0.00391 0.00579 Eigenvalues --- 0.00798 0.00945 0.01213 0.01362 0.01619 Eigenvalues --- 0.01794 0.01890 0.02044 0.02067 0.02077 Eigenvalues --- 0.02128 0.02137 0.02174 0.02175 0.02182 Eigenvalues --- 0.02187 0.02202 0.02208 0.02210 0.02228 Eigenvalues --- 0.02235 0.02254 0.02259 0.02290 0.02414 Eigenvalues --- 0.02484 0.02495 0.03096 0.04556 0.04621 Eigenvalues --- 0.04883 0.05067 0.05405 0.05536 0.05599 Eigenvalues --- 0.05709 0.05939 0.06447 0.06605 0.07018 Eigenvalues --- 0.07418 0.08483 0.08529 0.09746 0.12652 Eigenvalues --- 0.14916 0.15517 0.15767 0.15901 0.15956 Eigenvalues --- 0.15998 0.16000 0.16001 0.16008 0.16009 Eigenvalues --- 0.16015 0.16046 0.16128 0.16826 0.18337 Eigenvalues --- 0.18883 0.19419 0.20681 0.22016 0.22064 Eigenvalues --- 0.22588 0.22900 0.23322 0.23421 0.23933 Eigenvalues --- 0.24165 0.24428 0.24679 0.24943 0.24994 Eigenvalues --- 0.25058 0.25360 0.25772 0.25876 0.27103 Eigenvalues --- 0.27865 0.28842 0.29371 0.29488 0.30804 Eigenvalues --- 0.31869 0.33365 0.34317 0.34461 0.34553 Eigenvalues --- 0.34583 0.34693 0.34760 0.34806 0.35326 Eigenvalues --- 0.35414 0.35453 0.35477 0.35489 0.35492 Eigenvalues --- 0.35671 0.35859 0.35962 0.36341 0.36484 Eigenvalues --- 0.39883 0.39952 0.40950 0.41672 0.42318 Eigenvalues --- 0.42890 0.44011 0.45366 0.45767 0.46574 Eigenvalues --- 0.46738 0.46806 0.47274 0.47464 0.47645 Eigenvalues --- 0.47922 0.48020 0.49287 0.51369 0.52109 Eigenvalues --- 0.52649 0.53983 0.54803 0.57007 0.59245 Eigenvalues --- 0.62732 0.67708 1.26023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.73127180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91715691D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85603 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85905 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 -0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92804 -0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 -0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 0.00000 0.00000 0.00000 0.00000 2.14387 A41 2.15706 -0.00000 0.00000 -0.00000 -0.00000 2.15706 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 -0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 A73 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A77 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11911 -0.00000 0.00000 -0.00000 -0.00000 2.11911 A80 2.08132 0.00000 0.00000 0.00000 0.00000 2.08132 A81 2.08307 0.00000 0.00000 0.00000 0.00000 2.08307 A82 2.05228 -0.00000 0.00000 -0.00000 -0.00000 2.05228 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14198 -0.00000 0.00000 -0.00000 -0.00000 3.14198 D1 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11675 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11245 0.00000 0.00000 -0.00000 -0.00000 -3.11245 D5 1.28153 0.00000 0.00000 0.00000 0.00000 1.28153 D6 -0.82131 -0.00000 0.00000 0.00000 0.00000 -0.82131 D7 -2.92051 0.00000 0.00000 0.00000 0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11642 -0.00000 0.00000 -0.00000 -0.00000 3.11642 D10 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D11 -3.13235 -0.00000 0.00000 -0.00000 -0.00000 -3.13235 D12 -3.11433 0.00000 0.00000 0.00000 0.00000 -3.11433 D13 0.03879 -0.00000 0.00000 0.00000 0.00000 0.03879 D14 -1.55499 -0.00000 0.00000 -0.00001 -0.00001 -1.55500 D15 2.58202 -0.00000 0.00000 -0.00001 -0.00001 2.58200 D16 0.54352 -0.00000 0.00000 -0.00001 -0.00001 0.54351 D17 1.55413 -0.00000 0.00000 -0.00002 -0.00002 1.55412 D18 -0.59204 -0.00000 0.00000 -0.00002 -0.00002 -0.59206 D19 -2.63054 -0.00000 0.00000 -0.00002 -0.00002 -2.63055 D20 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D23 -3.13485 0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00194 -0.00000 0.00000 -0.00000 -0.00000 0.00194 D25 3.13150 0.00000 0.00000 0.00000 0.00000 3.13150 D26 -0.00847 0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12396 D28 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D30 0.92916 -0.00000 0.00000 -0.00001 -0.00001 0.92916 D31 3.04370 -0.00000 0.00000 -0.00000 -0.00000 3.04370 D32 -1.12533 0.00000 0.00000 -0.00000 -0.00000 -1.12534 D33 3.05758 -0.00000 0.00000 -0.00000 -0.00000 3.05758 D34 -1.11106 -0.00000 0.00000 -0.00000 -0.00000 -1.11107 D35 1.00309 0.00000 0.00000 -0.00000 -0.00000 1.00308 D36 -1.13878 -0.00000 0.00000 -0.00000 -0.00000 -1.13879 D37 0.97576 0.00000 0.00000 -0.00000 -0.00000 0.97576 D38 3.08991 0.00000 0.00000 -0.00000 -0.00000 3.08991 D39 -1.05793 0.00000 0.00000 -0.00000 -0.00000 -1.05793 D40 1.07178 0.00000 0.00000 -0.00000 -0.00000 1.07178 D41 3.13584 0.00000 0.00000 -0.00000 -0.00000 3.13584 D42 3.11586 -0.00000 0.00000 -0.00000 -0.00000 3.11586 D43 -1.03762 -0.00000 0.00000 -0.00000 -0.00000 -1.03762 D44 1.02645 0.00000 0.00000 -0.00000 -0.00000 1.02644 D45 1.00841 -0.00000 0.00000 -0.00000 -0.00000 1.00841 D46 3.13812 -0.00000 0.00000 -0.00000 -0.00000 3.13812 D47 -1.08101 -0.00000 0.00000 -0.00000 -0.00000 -1.08101 D48 -0.01089 0.00000 0.00000 0.00000 0.00000 -0.01089 D49 -3.13946 -0.00000 0.00000 0.00000 0.00000 -3.13946 D50 2.07147 -0.00000 0.00000 -0.00000 -0.00000 2.07147 D51 -1.05710 -0.00000 0.00000 -0.00000 -0.00000 -1.05710 D52 -2.10969 0.00000 0.00000 0.00000 0.00000 -2.10969 D53 1.04493 0.00000 0.00000 0.00000 0.00000 1.04493 D54 1.00833 -0.00000 0.00000 -0.00000 -0.00000 1.00833 D55 3.10322 -0.00000 0.00000 -0.00000 -0.00000 3.10322 D56 -1.09003 -0.00000 0.00000 -0.00000 -0.00000 -1.09004 D57 -1.13136 0.00000 0.00000 -0.00000 -0.00000 -1.13136 D58 0.96352 0.00000 0.00000 -0.00000 -0.00000 0.96352 D59 3.05346 0.00000 0.00000 -0.00000 -0.00000 3.05346 D60 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D61 -1.10100 0.00000 0.00000 0.00000 0.00000 -1.10100 D62 0.98893 0.00000 0.00000 0.00000 0.00000 0.98893 D63 2.36268 0.00000 0.00000 0.00001 0.00001 2.36269 D64 -0.80738 0.00000 0.00000 0.00000 0.00000 -0.80738 D65 -1.76931 0.00000 0.00000 0.00001 0.00001 -1.76930 D66 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0.00000 0.01324 D103 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000100 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.875376D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979379 6.699116 2 9 0 -1.993585 10.817066 2.790060 3 9 0 2.391072 9.345634 -0.041702 4 8 0 1.083792 8.428309 4.480283 5 7 0 1.110962 11.214344 5.090827 6 7 0 2.125220 10.941045 5.939613 7 7 0 2.681798 12.650509 4.565851 8 7 0 -0.489285 7.380115 6.492280 9 7 0 3.766241 4.199944 11.972472 10 6 0 3.039724 11.827058 5.584910 11 6 0 1.460329 12.231172 4.281559 12 6 0 -0.109728 10.439019 5.114066 13 6 0 -0.053229 9.196321 4.182439 14 6 0 -1.352503 8.344424 4.379586 15 6 0 -1.369617 7.119281 3.455854 16 6 0 -1.475251 7.895615 5.810160 17 6 0 -2.183641 7.277644 8.054226 18 6 0 -0.864005 7.030440 7.772138 19 6 0 2.981167 4.681997 11.262307 20 6 0 0.123672 6.433772 8.681940 21 6 0 -0.110556 6.363026 10.063671 22 6 0 0.820044 5.787201 10.912887 23 6 0 2.016356 5.273851 10.390000 24 6 0 2.265953 5.345829 9.012368 25 6 0 1.325539 5.921060 8.171992 26 6 0 0.071671 9.646019 2.730612 27 6 0 1.188203 9.284991 1.974454 28 6 0 1.302794 9.709719 0.659450 29 6 0 0.338851 10.493379 0.044093 30 6 0 -0.779690 10.860661 0.785681 31 6 0 -0.892154 10.436136 2.099934 32 1 0 3.997098 11.883994 6.085699 33 1 0 0.802735 12.631571 3.522658 34 1 0 0.898807 7.980884 5.329979 35 1 0 -2.210903 8.979289 4.143891 36 1 0 -2.733838 7.069982 8.960792 37 1 0 -1.020654 6.776434 10.485648 38 1 0 0.630866 5.739946 11.979858 39 1 0 3.190934 4.948827 8.607962 40 1 0 1.514060 5.969926 7.105435 41 1 0 1.960915 8.672300 2.421528 42 1 0 0.461930 10.806425 -0.986572 43 1 0 -1.566283 11.471872 0.357106 44 1 0 -0.941646 11.087923 4.835976 45 1 0 -0.251918 10.115140 6.146430 46 1 0 -0.489835 6.497034 3.635492 47 1 0 -2.264924 6.519249 3.637495 48 1 0 -1.371374 7.427255 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927247 0.000000 3 F 8.717677 5.423025 0.000000 4 O 4.639109 4.246559 4.795708 0.000000 5 N 5.446921 3.884530 5.610135 2.852278 0.000000 6 N 5.938308 5.186483 6.196139 3.086755 1.350499 7 N 7.632954 5.326739 5.677700 4.515298 2.192189 8 N 2.556056 5.270862 7.406257 2.760691 4.384766 9 N 9.349247 12.699551 13.141903 9.011521 10.178868 10 C 7.218623 5.845124 6.183606 4.073986 2.083185 11 C 6.596218 4.019177 5.280454 3.826622 1.345701 12 C 4.088706 3.015434 5.833647 2.422627 1.446290 13 C 4.036805 2.886264 4.882650 1.404054 2.500586 14 C 2.848712 3.008577 5.879164 2.439818 3.848502 15 C 3.715546 3.808705 5.597528 2.963482 5.059244 16 C 1.737249 4.233740 7.162073 2.932752 4.268478 17 C 1.714649 6.346265 9.526208 4.977270 5.927373 18 C 2.543235 6.358899 8.775634 4.072378 5.347427 19 C 8.188895 11.583013 12.242481 7.976887 9.179127 20 C 3.982879 7.642663 9.472169 4.749098 6.060091 21 C 4.699297 8.734397 10.829250 6.071744 7.053833 22 C 6.073851 9.959737 11.624698 6.958693 7.964603 23 C 6.764699 10.225749 11.204474 6.763508 8.011893 24 C 6.297188 9.316395 9.899005 5.607048 7.152059 25 C 4.981853 7.997041 8.962580 4.469167 6.128497 26 C 5.267920 2.374904 3.627062 2.359778 3.018341 27 C 6.424960 3.624395 2.348501 2.650280 3.666081 28 C 7.595379 4.078214 1.344813 4.035931 4.683781 29 C 7.843986 3.617370 2.352932 4.949670 5.156110 30 C 6.931679 2.343710 3.610208 4.799894 4.715288 31 C 5.611310 1.354449 4.068829 3.688061 3.682869 32 H 8.006232 6.920105 6.824049 4.796506 3.125377 33 H 6.777330 3.412995 5.101456 4.320121 2.136046 34 H 4.099662 4.781323 5.739717 0.977953 3.249226 35 H 2.845765 2.292926 6.231498 3.357343 4.114237 36 H 2.448639 7.257172 10.606045 6.041052 6.850902 37 H 4.423486 8.746164 11.360712 6.574328 7.303624 38 H 6.770153 10.822074 12.673485 7.979728 8.812393 39 H 7.122453 9.755176 9.735933 5.795221 7.480189 40 H 4.926382 7.377046 7.952744 3.622182 5.632500 41 H 6.561039 4.513747 2.589579 2.251077 3.782799 42 H 8.877449 4.504732 2.597744 5.994051 6.125555 43 H 7.374032 2.555508 4.510054 5.769468 5.444454 44 H 4.150931 2.316401 6.159085 3.361913 2.072229 45 H 3.497190 3.845949 6.772778 2.721317 2.044502 46 H 4.208556 4.651741 5.471371 2.630550 5.189756 47 H 3.463565 4.388964 6.572917 3.945719 5.962609 48 H 4.611332 3.467615 4.882062 3.365498 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452112 6.445459 0.000000 9 N 9.194063 11.289203 7.632528 0.000000 10 C 1.321798 1.358184 5.749132 9.975051 0.000000 11 C 2.203554 1.322366 5.676357 11.356408 2.087228 12 C 2.434862 3.603310 3.376452 10.049225 3.473816 13 C 3.298085 4.422532 2.970541 10.011830 4.295819 14 C 4.612015 5.903613 2.477602 10.051377 5.733515 15 C 5.743589 6.945540 3.172208 10.364958 6.792520 16 C 4.717499 6.437264 1.305051 8.894117 5.990991 17 C 6.038078 8.044186 2.306734 7.760541 7.353791 18 C 5.252280 7.378222 1.378668 6.862484 6.559772 19 C 8.260714 10.412940 6.486681 1.163207 9.126234 20 C 5.642878 7.882513 2.462903 5.393135 6.868951 21 C 6.554754 8.806571 3.732658 4.832391 7.735580 22 C 7.280045 9.531841 4.877856 3.510297 8.354291 23 C 7.206587 9.422240 5.089873 2.592218 8.190280 24 C 6.384988 8.561705 4.252117 3.510859 7.372416 25 C 5.551870 7.754300 2.871212 4.833520 6.671749 26 C 4.023908 4.382673 4.427091 11.345552 4.659751 27 C 4.398067 4.502541 5.182014 11.509316 4.788071 28 C 5.483855 5.080341 6.531501 12.822272 5.635620 29 C 6.176461 5.530724 7.208144 13.915479 6.306669 30 C 5.916754 5.429101 6.690576 13.790393 6.209223 31 C 4.909441 4.874149 5.366030 12.572102 5.435015 32 H 2.101052 2.151162 6.370075 9.682563 1.081941 33 H 3.232416 2.149299 6.169745 12.299352 3.147101 34 H 3.261640 5.056515 1.907529 8.163357 4.409259 35 H 5.086754 6.131429 3.322087 10.947834 6.144543 36 H 6.908191 8.932351 3.350784 7.717406 8.207336 37 H 6.921484 9.124522 4.073545 5.635895 8.124820 38 H 8.109814 10.340681 5.835958 3.493170 9.151551 39 H 6.645488 8.712852 4.891961 3.494529 7.514770 40 H 5.142439 7.241774 2.525467 5.647407 6.240644 41 H 4.189405 4.576455 4.923844 10.699612 4.596010 42 H 7.124373 6.257624 8.281161 14.916463 7.132397 43 H 6.713669 6.094990 7.452702 14.704879 6.976488 44 H 3.262706 3.955248 4.086051 10.978981 4.118073 45 H 2.525010 4.187244 2.767005 9.223769 3.752449 46 H 5.647718 6.984989 2.990162 9.638259 6.683350 47 H 6.642694 7.932481 3.470416 10.546372 7.752712 48 H 6.086793 6.954802 4.179249 11.326969 6.993732 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392787 1.554162 0.000000 14 C 4.798796 2.543870 1.566112 0.000000 15 C 5.901000 3.918883 2.564156 1.534454 0.000000 16 C 5.454476 2.969529 2.522589 1.504339 2.481251 17 C 7.214498 4.789567 4.817750 3.915583 4.672552 18 C 6.680889 4.387789 4.270168 3.670775 4.346705 19 C 10.393932 8.972056 8.928113 8.919972 9.263389 20 C 7.399990 5.369004 5.282847 4.933551 5.478303 21 C 8.386634 6.411888 6.528379 6.146315 6.769077 22 C 9.268724 7.492010 7.594974 7.344615 7.885201 23 C 9.275049 7.683403 7.629074 7.543388 7.934280 24 C 8.392707 6.839679 6.597962 6.599050 6.872943 25 C 7.414253 5.641175 5.342740 5.237074 5.562514 26 C 3.319159 2.518453 1.525002 2.538018 2.997948 27 C 3.751901 3.587975 2.534603 3.622777 3.664326 28 C 4.416131 4.729767 3.809702 4.770120 4.655322 29 C 4.715268 5.090069 4.354538 5.125933 5.093477 30 C 4.372316 4.400176 3.851719 4.424445 4.634194 31 C 3.676386 3.114031 2.564716 3.127938 3.614971 32 H 3.132196 4.460723 5.220262 6.637590 7.643311 33 H 1.081055 2.858750 3.601240 4.874321 5.925277 34 H 4.413551 2.665743 1.923670 2.470588 3.066015 35 H 4.906285 2.736235 2.168904 1.093369 2.154248 36 H 8.131675 5.747492 5.877043 4.951740 5.671673 37 H 8.625553 6.564922 6.820719 6.312900 7.046795 38 H 10.103852 8.352776 8.556532 8.275336 8.863585 39 H 8.645537 7.296841 6.939096 7.074749 7.214826 40 H 6.868796 5.155097 4.627086 4.613640 4.791247 41 H 4.046711 3.828657 2.726203 3.862672 3.817609 42 H 5.547964 6.138368 5.438428 6.176509 6.056793 43 H 5.013805 5.081044 4.701132 5.099704 5.346584 44 H 2.717330 1.091099 2.189647 2.811384 4.223507 45 H 3.299564 1.091280 2.177376 2.732848 4.178950 46 H 6.091049 4.227281 2.788534 2.170420 1.092464 47 H 6.849700 4.710597 3.515007 2.171285 1.092981 48 H 5.882893 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944576 3.764667 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247920 5.756190 10.290602 6.763101 27 C 4.872062 7.236187 6.550397 10.519814 7.365667 28 C 6.126852 8.529533 7.903410 11.853923 8.745427 29 C 6.579276 8.992561 8.553449 12.907452 9.546681 30 C 5.875431 8.224405 7.967954 12.731049 9.097489 31 C 4.534317 6.862770 6.616152 11.491815 7.770047 32 H 6.777145 7.955822 7.073287 8.927381 7.172783 33 H 5.731594 7.623522 7.225564 11.306788 8.092715 34 H 2.423632 4.173435 3.158321 7.100098 3.772272 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940728 37 H 4.829018 2.741453 2.729871 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187450 5.883543 4.634032 2.675957 3.408612 40 H 3.784441 4.035260 2.687819 4.592466 2.152603 41 H 4.888077 7.130897 6.269362 9.753091 6.897769 42 H 7.643366 10.059193 9.629702 13.924446 10.616714 43 H 6.521786 8.787397 8.671921 13.627366 9.876298 44 H 3.380029 5.139836 5.009016 9.885447 6.130861 45 H 2.556543 3.927165 3.540191 8.132900 4.485794 46 H 2.766993 4.796201 4.187644 8.573827 5.083997 47 H 2.690435 4.482107 4.395357 9.435821 5.582035 48 H 3.436360 5.706857 5.403216 10.241558 6.526206 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036479 9.077454 9.031272 7.922561 6.712386 27 C 8.698280 9.605502 9.359300 8.137001 7.052969 28 C 10.081531 10.988729 10.717728 9.473249 8.413842 29 C 10.846830 11.853706 11.708770 10.518601 9.377761 30 C 10.332355 11.439381 11.457455 10.361838 9.131771 31 C 8.978988 10.110013 10.189888 9.146946 7.885047 32 H 7.948469 8.400375 8.132917 7.369522 6.859040 33 H 9.105691 10.072794 10.137520 9.239045 8.180501 34 H 5.103344 5.998943 5.846431 4.729968 3.535819 35 H 6.804417 8.074365 8.403206 7.546280 6.171287 36 H 2.932190 4.252796 5.275705 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663087 7.389021 6.406314 42 H 11.923900 12.919674 12.745666 11.534791 10.415944 43 H 11.065118 12.224343 12.325167 11.275105 10.012322 44 H 7.095361 8.254093 8.567403 7.791186 6.554815 45 H 5.426151 6.526811 6.825762 6.107340 4.917477 46 H 6.440752 7.428332 7.307568 6.150645 4.920077 47 H 6.779487 7.936262 8.091767 7.127063 5.814716 48 H 7.831981 8.935016 8.935040 7.822238 6.540022 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627976 5.616675 6.436686 7.198443 7.207989 33 H 3.174163 3.707440 4.121315 4.109436 3.623705 34 H 3.195862 3.611647 4.996590 5.879351 5.635700 35 H 2.766230 4.043987 5.002091 5.059847 4.106763 36 H 7.302191 8.312496 9.600775 10.033374 9.220650 37 H 8.340760 9.143978 10.514596 11.166468 10.527504 38 H 10.055777 10.629491 12.015083 12.850793 12.390359 39 H 8.144732 8.174148 9.455687 10.593220 10.578456 40 H 5.893490 6.117419 7.455294 8.467898 8.313836 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995528 4.059898 45 H 3.463033 4.490933 5.717381 6.142523 5.438012 46 H 3.324185 3.653432 4.731986 5.436510 5.219835 47 H 4.007344 4.726428 5.637061 5.957004 5.402464 48 H 2.666407 3.192194 3.926363 4.232192 3.842981 31 32 33 34 35 31 C 0.000000 32 H 6.472048 0.000000 33 H 3.117166 4.163173 0.000000 34 H 4.434974 5.040316 4.990444 0.000000 35 H 2.835359 7.123707 4.775679 3.474753 0.000000 36 H 7.860927 8.760501 8.544702 5.216192 5.207826 37 H 9.150417 8.403842 9.278502 5.631692 6.818148 38 H 11.044759 9.155433 10.910924 7.022427 8.942671 39 H 9.441219 7.423493 9.517792 5.019203 8.084083 40 H 7.126847 6.494732 7.597354 2.752224 5.630485 41 H 3.369651 5.280830 4.269625 3.172572 4.523808 42 H 3.390748 7.979698 4.876521 6.933495 6.066639 43 H 2.136503 7.996113 4.120420 6.556914 4.579109 44 H 2.813042 5.156232 2.674045 3.644859 2.556625 45 H 4.109389 4.602898 3.785353 2.558478 3.022903 46 H 4.246920 7.426669 6.270248 2.646020 3.063027 47 H 4.426127 8.601576 6.839898 3.874283 2.512201 48 H 3.062284 7.887491 5.749377 3.741843 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312219 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302913 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207929 8.804208 10.086099 7.324559 5.426001 42 H 11.096125 12.249518 13.922142 11.567800 9.485741 43 H 9.734641 11.177308 13.144231 11.543737 9.235793 44 H 6.030747 7.107318 9.061385 8.306299 6.113495 45 H 4.832551 5.528718 7.345101 6.678560 4.606644 46 H 5.807120 6.876370 8.453259 6.377340 4.041527 47 H 5.372214 6.965024 8.864984 7.545738 5.158399 48 H 6.703000 8.111955 9.924058 8.087249 5.702682 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482148 5.995943 4.538487 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494519 6.390632 6.054384 4.766713 4.410454 47 H 4.896112 6.870051 5.981432 4.905120 4.824664 48 H 3.557314 5.128273 4.538814 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293475 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1694337407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000009 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1514. 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 3.89D-15 for 1514. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2213 1157. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000124 0.000000715 0.000000362 2 9 0.000000383 0.000001068 0.000000692 3 9 -0.000000441 0.000000366 -0.000000125 4 8 -0.000000122 -0.000000071 -0.000000093 5 7 0.000000554 -0.000000087 0.000000306 6 7 0.000000964 -0.000000690 0.000000373 7 7 0.000000900 -0.000000597 0.000000422 8 7 -0.000000162 0.000000100 -0.000000110 9 7 -0.000000456 -0.000002045 -0.000001174 10 6 0.000000850 -0.000000712 0.000000122 11 6 0.000001122 0.000000049 0.000000442 12 6 0.000000463 0.000000001 0.000000319 13 6 0.000000172 0.000000375 0.000000168 14 6 -0.000000151 0.000000537 0.000000257 15 6 -0.000000642 0.000000821 -0.000000032 16 6 -0.000000331 0.000000493 -0.000000029 17 6 -0.000000039 0.000000327 0.000000025 18 6 -0.000000205 -0.000000204 0.000000122 19 6 -0.000000240 -0.000001760 -0.000000870 20 6 -0.000000183 -0.000000440 -0.000000302 21 6 -0.000000056 -0.000000644 -0.000000380 22 6 -0.000000092 -0.000001023 -0.000000520 23 6 -0.000000397 -0.000001265 -0.000000756 24 6 -0.000000491 -0.000001134 -0.000000858 25 6 -0.000000357 -0.000000742 -0.000000534 26 6 -0.000000033 0.000000557 0.000000132 27 6 -0.000000134 0.000000344 -0.000000064 28 6 -0.000000288 0.000000521 0.000000117 29 6 -0.000000078 0.000000917 0.000000301 30 6 0.000000102 0.000001096 0.000000509 31 6 0.000000001 0.000000939 0.000000489 32 1 0.000000974 -0.000001135 0.000000115 33 1 0.000000910 0.000000192 0.000000666 34 1 -0.000000262 -0.000000116 -0.000000078 35 1 0.000000005 0.000000977 0.000000361 36 1 0.000000047 0.000000257 0.000000141 37 1 0.000000135 -0.000000449 -0.000000125 38 1 0.000000030 -0.000001172 -0.000000489 39 1 -0.000000607 -0.000001353 -0.000000936 40 1 -0.000000521 -0.000000638 -0.000000572 41 1 -0.000000374 0.000000092 -0.000000177 42 1 -0.000000143 0.000001047 0.000000366 43 1 0.000000190 0.000001393 0.000000724 44 1 0.000000616 0.000000475 0.000000565 45 1 0.000000511 0.000000066 0.000000389 46 1 -0.000000788 0.000000548 -0.000000245 47 1 -0.000000778 0.000001022 -0.000000033 48 1 -0.000000679 0.000000982 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002045 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000053 Search for a local minimum. Step number 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= 4.05D-11 DEPred=-6.88D-12 R=-5.89D+00 Trust test=-5.89D+00 RLast= 5.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 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 --- 0.00190 0.00271 0.00304 0.00393 0.00540 Eigenvalues --- 0.00804 0.00948 0.01238 0.01345 0.01620 Eigenvalues --- 0.01794 0.01892 0.02045 0.02067 0.02078 Eigenvalues --- 0.02128 0.02138 0.02173 0.02175 0.02182 Eigenvalues --- 0.02187 0.02202 0.02208 0.02210 0.02228 Eigenvalues --- 0.02235 0.02254 0.02259 0.02292 0.02417 Eigenvalues --- 0.02484 0.02496 0.03086 0.04582 0.04615 Eigenvalues --- 0.04887 0.05066 0.05389 0.05536 0.05596 Eigenvalues --- 0.05670 0.05952 0.06524 0.06608 0.07011 Eigenvalues --- 0.07423 0.08505 0.08529 0.09756 0.12641 Eigenvalues --- 0.14881 0.15527 0.15778 0.15915 0.15962 Eigenvalues --- 0.15998 0.16000 0.16002 0.16005 0.16009 Eigenvalues --- 0.16016 0.16048 0.16122 0.16826 0.18379 Eigenvalues --- 0.18949 0.19510 0.20691 0.22030 0.22132 Eigenvalues --- 0.22675 0.22897 0.23309 0.23418 0.23927 Eigenvalues --- 0.24182 0.24405 0.24684 0.24940 0.24991 Eigenvalues --- 0.25061 0.25374 0.25775 0.25908 0.27047 Eigenvalues --- 0.27851 0.28870 0.29354 0.29445 0.30807 Eigenvalues --- 0.31925 0.33385 0.34348 0.34460 0.34552 Eigenvalues --- 0.34605 0.34707 0.34768 0.34808 0.35326 Eigenvalues --- 0.35414 0.35454 0.35482 0.35489 0.35492 Eigenvalues --- 0.35671 0.35858 0.35962 0.36360 0.36551 Eigenvalues --- 0.39837 0.39982 0.40962 0.41678 0.42322 Eigenvalues --- 0.42877 0.44029 0.45365 0.45758 0.46567 Eigenvalues --- 0.46736 0.46809 0.47310 0.47452 0.47661 Eigenvalues --- 0.47927 0.48024 0.49106 0.51398 0.52159 Eigenvalues --- 0.52688 0.53931 0.54868 0.56962 0.59216 Eigenvalues --- 0.62624 0.67786 1.26026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.42204461D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89862740D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 -0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 -0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11215 A5 2.25732 0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85905 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A29 1.88425 -0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 -0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 -0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14387 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2.09545 A59 2.09359 -0.00000 0.00000 0.00000 0.00000 2.09359 A60 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 A73 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A74 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A75 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 A76 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A77 2.11967 0.00000 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3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000025 0.000004 NO Predicted change in Energy=-1.175435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965468 7.979391 6.699117 2 9 0 -1.993584 10.817058 2.790060 3 9 0 2.391080 9.345649 -0.041702 4 8 0 1.083798 8.428309 4.480284 5 7 0 1.110953 11.214350 5.090827 6 7 0 2.125220 10.941051 5.939601 7 7 0 2.681769 12.650538 4.565858 8 7 0 -0.489281 7.380106 6.492277 9 7 0 3.766228 4.199921 11.972474 10 6 0 3.039712 11.827078 5.584903 11 6 0 1.460304 12.231191 4.281569 12 6 0 -0.109731 10.439014 5.114066 13 6 0 -0.053224 9.196317 4.182438 14 6 0 -1.352496 8.344417 4.379583 15 6 0 -1.369604 7.119272 3.455852 16 6 0 -1.475245 7.895610 5.810157 17 6 0 -2.183634 7.277657 8.054229 18 6 0 -0.864001 7.030441 7.772138 19 6 0 2.981158 4.681979 11.262308 20 6 0 0.123673 6.433769 8.681940 21 6 0 -0.110537 6.363062 10.063676 22 6 0 0.820059 5.787233 10.912893 23 6 0 2.016350 5.273838 10.390001 24 6 0 2.265931 5.345779 9.012364 25 6 0 1.325521 5.921015 8.171987 26 6 0 0.071676 9.646018 2.730611 27 6 0 1.188210 9.284997 1.974453 28 6 0 1.302800 9.709728 0.659450 29 6 0 0.338854 10.493385 0.044094 30 6 0 -0.779689 10.860660 0.785681 31 6 0 -0.892152 10.436133 2.099933 32 1 0 3.997089 11.884018 6.085686 33 1 0 0.802699 12.631594 3.522678 34 1 0 0.898811 7.980882 5.329978 35 1 0 -2.210897 8.979279 4.143883 36 1 0 -2.733829 7.070004 8.960798 37 1 0 -1.020619 6.776505 10.485655 38 1 0 0.630895 5.740008 11.979867 39 1 0 3.190896 4.948742 8.607955 40 1 0 1.514027 5.969852 7.105427 41 1 0 1.960925 8.672308 2.421527 42 1 0 0.461933 10.806433 -0.986570 43 1 0 -1.566284 11.471869 0.357107 44 1 0 -0.941653 11.087912 4.835978 45 1 0 -0.251917 10.115133 6.146430 46 1 0 -0.489820 6.497028 3.635494 47 1 0 -2.264909 6.519237 3.637491 48 1 0 -1.371358 7.427244 2.407450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927234 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795712 0.000000 5 N 5.446904 3.884524 5.610135 2.852284 0.000000 6 N 5.938299 5.186476 6.196126 3.086752 1.350499 7 N 7.632935 5.326729 5.677711 4.515313 2.192189 8 N 2.556056 5.270861 7.406262 2.760693 4.384773 9 N 9.349247 12.699554 13.141916 9.011527 10.178888 10 C 7.218611 5.845114 6.183599 4.073992 2.083184 11 C 6.596196 4.019168 5.280470 3.826638 1.345701 12 C 4.088687 3.015431 5.833647 2.422627 1.446290 13 C 4.036799 2.886263 4.882651 1.404054 2.500587 14 C 2.848713 3.008576 5.879165 2.439817 3.848502 15 C 3.715556 3.808707 5.597533 2.963481 5.059245 16 C 1.737249 4.233736 7.162076 2.932752 4.268476 17 C 1.714649 6.346255 9.526211 4.977268 5.927361 18 C 2.543235 6.358894 8.775639 4.072378 5.347426 19 C 8.188894 11.583015 12.242493 7.976893 9.179145 20 C 3.982879 7.642660 9.472176 4.749100 6.060096 21 C 4.699298 8.734382 10.829246 6.071734 7.053812 22 C 6.073852 9.959726 11.624697 6.958686 7.964589 23 C 6.764698 10.225750 11.204485 6.763512 8.011908 24 C 6.297186 9.316407 9.899027 5.607066 7.152101 25 C 4.981851 7.997052 8.962602 4.469187 6.128538 26 C 5.267915 2.374904 3.627062 2.359780 3.018340 27 C 6.424959 3.624395 2.348501 2.650283 3.666082 28 C 7.595377 4.078214 1.344813 4.035934 4.683780 29 C 7.843982 3.617370 2.352932 4.949673 5.156107 30 C 6.931671 2.343710 3.610207 4.799896 4.715284 31 C 5.611302 1.354449 4.068829 3.688062 3.682865 32 H 8.006223 6.920095 6.824036 4.796510 3.125377 33 H 6.777303 3.412986 5.101489 4.320142 2.136046 34 H 4.099658 4.781321 5.739721 0.977953 3.249232 35 H 2.845764 2.292923 6.231496 3.357342 4.114235 36 H 2.448640 7.257161 10.606048 6.041049 6.850885 37 H 4.423487 8.746137 11.360697 6.574307 7.303577 38 H 6.770154 10.822056 12.673477 7.979714 8.812364 39 H 7.122451 9.755197 9.735967 5.795250 7.480253 40 H 4.926379 7.377068 7.952778 3.622221 5.632569 41 H 6.561040 4.513747 2.589579 2.251081 3.782802 42 H 8.877445 4.504732 2.597744 5.994054 6.125551 43 H 7.374023 2.555508 4.510054 5.769469 5.444448 44 H 4.150905 2.316398 6.159087 3.361913 2.072228 45 H 3.497172 3.845949 6.772778 2.721315 2.044503 46 H 4.208566 4.651744 5.471380 2.630550 5.189759 47 H 3.463580 4.388965 6.572922 3.945719 5.962610 48 H 4.611341 3.467620 4.882065 3.365496 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452122 6.445472 0.000000 9 N 9.194090 11.289241 7.632529 0.000000 10 C 1.321798 1.358184 5.749146 9.975089 0.000000 11 C 2.203554 1.322365 5.676367 11.356435 2.087228 12 C 2.434863 3.603310 3.376454 10.049234 3.473816 13 C 3.298081 4.422538 2.970543 10.011836 4.295819 14 C 4.612014 5.903616 2.477602 10.051377 5.733517 15 C 5.743587 6.945548 3.172204 10.364952 6.792522 16 C 4.717501 6.437266 1.305051 8.894117 5.990995 17 C 6.038073 8.044174 2.306734 7.760539 7.353784 18 C 5.252285 7.378225 1.378668 6.862484 6.559778 19 C 8.260739 10.412973 6.486681 1.163207 9.126269 20 C 5.642889 7.882526 2.462903 5.393134 6.868966 21 C 6.554737 8.806551 3.732655 4.832391 7.735563 22 C 7.280035 9.531830 4.877854 3.510297 8.354284 23 C 7.206609 9.422268 5.089873 2.592218 8.190310 24 C 6.385040 8.561767 4.252120 3.510859 7.372480 25 C 5.551921 7.754358 2.871216 4.833520 6.671809 26 C 4.023900 4.382677 4.427094 11.345559 4.659747 27 C 4.398057 4.502551 5.182019 11.509326 4.788067 28 C 5.483843 5.080349 6.531505 12.822284 5.635612 29 C 6.176449 5.530725 7.208147 13.915489 6.306659 30 C 5.916743 5.429097 6.690577 13.790400 6.209212 31 C 4.909433 4.874145 5.366031 12.572108 5.435007 32 H 2.101052 2.151162 6.370091 9.682609 1.081941 33 H 3.232417 2.149299 6.169753 12.299376 3.147101 34 H 3.261643 5.056531 1.907531 8.163363 4.409270 35 H 5.086754 6.131426 3.322087 10.947836 6.144541 36 H 6.908183 8.932333 3.350784 7.717403 8.207325 37 H 6.921441 9.124470 4.073539 5.635896 8.124773 38 H 8.109788 10.340651 5.835955 3.493170 9.151524 39 H 6.645565 8.712946 4.891966 3.494528 7.514865 40 H 5.142521 7.241864 2.525473 5.647407 6.240737 41 H 4.189395 4.576471 4.923850 10.699624 4.596010 42 H 7.124360 6.257624 8.281164 14.916474 7.132386 43 H 6.713659 6.094981 7.452702 14.704886 6.976476 44 H 3.262709 3.955244 4.086048 10.978987 4.118073 45 H 2.525015 4.187243 2.767006 9.223774 3.752451 46 H 5.647716 6.985002 2.990157 9.638251 6.683355 47 H 6.642694 7.932487 3.470411 10.546364 7.752715 48 H 6.086788 6.954809 4.179246 11.326964 6.993732 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392795 1.554162 0.000000 14 C 4.798798 2.543869 1.566112 0.000000 15 C 5.901008 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969524 2.522588 1.504339 2.481252 17 C 7.214482 4.789552 4.817745 3.915583 4.672558 18 C 6.680888 4.387783 4.270167 3.670775 4.346706 19 C 10.393956 8.972063 8.928118 8.919973 9.263384 20 C 7.399997 5.369002 5.282848 4.933551 5.478302 21 C 8.386611 6.411866 6.528367 6.146311 6.769079 22 C 9.268710 7.491994 7.594966 7.344612 7.885202 23 C 9.275069 7.683407 7.629077 7.543388 7.934276 24 C 8.392757 6.839703 6.597978 6.599053 6.872934 25 C 7.414301 5.641201 5.342757 5.237078 5.562504 26 C 3.319168 2.518453 1.525002 2.538019 2.997950 27 C 3.751916 3.587976 2.534604 3.622779 3.664330 28 C 4.416144 4.729768 3.809702 4.770121 4.655326 29 C 4.715275 5.090069 4.354538 5.125933 5.093482 30 C 4.372316 4.400175 3.851719 4.424445 4.634198 31 C 3.676386 3.114031 2.564716 3.127938 3.614974 32 H 3.132195 4.460723 5.220261 6.637592 7.643312 33 H 1.081055 2.858750 3.601251 4.874324 5.925289 34 H 4.413566 2.665743 1.923669 2.470586 3.066012 35 H 4.906282 2.736234 2.168904 1.093369 2.154248 36 H 8.131654 5.747475 5.877038 4.951741 5.671681 37 H 8.625501 6.564881 6.820696 6.312893 7.046802 38 H 10.103821 8.352749 8.556518 8.275332 8.863589 39 H 8.645614 7.296881 6.939122 7.074754 7.214813 40 H 6.868874 5.155144 4.627118 4.613647 4.791231 41 H 4.046730 3.828659 2.726204 3.862674 3.817613 42 H 5.547970 6.138368 5.438428 6.176510 6.056797 43 H 5.013801 5.081043 4.701132 5.099703 5.346588 44 H 2.717325 1.091099 2.189646 2.811380 4.223504 45 H 3.299562 1.091280 2.177376 2.732848 4.178949 46 H 6.091062 4.227280 2.788535 2.170420 1.092464 47 H 6.849705 4.710596 3.515007 2.171285 1.092981 48 H 5.882902 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433011 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229928 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327709 5.206822 4.270279 1.429011 2.800917 24 C 5.545464 4.944573 3.764667 2.452433 2.425319 25 C 4.161918 3.764109 2.486908 3.718390 1.402643 26 C 3.865294 6.247917 5.756190 10.290608 6.763103 27 C 4.872064 7.236188 6.550400 10.519823 7.365672 28 C 6.126853 8.529533 7.903413 11.853933 8.745432 29 C 6.579276 8.992559 8.553450 12.907461 9.546684 30 C 5.875429 8.224400 7.967952 12.731055 9.097490 31 C 4.534315 6.862764 6.616149 11.491820 7.770047 32 H 6.777150 7.955819 7.073296 8.927424 7.172803 33 H 5.731591 7.623501 7.225560 11.306809 8.092718 34 H 2.423631 4.173432 3.158321 7.100103 3.772274 35 H 2.119431 4.264629 4.333166 9.802866 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829013 2.741458 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187454 5.883539 4.634032 2.675956 3.408612 40 H 3.784445 4.035255 2.687819 4.592466 2.152602 41 H 4.888081 7.130901 6.269367 9.753102 6.897776 42 H 7.643366 10.059191 9.629703 13.924455 10.616718 43 H 6.521784 8.787390 8.671918 13.627371 9.876297 44 H 3.380020 5.139815 5.009006 9.885451 6.130856 45 H 2.556539 3.927148 3.540183 8.132905 4.485791 46 H 2.766994 4.796208 4.187645 8.573820 5.083994 47 H 2.690436 4.482118 4.395359 9.435814 5.582034 48 H 3.436361 5.706863 5.403216 10.241553 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036469 9.077447 9.031277 7.922578 6.712403 27 C 8.698274 9.605498 9.359309 8.137021 7.052989 28 C 10.081525 10.988726 10.717737 9.473270 8.413862 29 C 10.846822 11.853701 11.708777 10.518619 9.377779 30 C 10.332344 11.439374 11.457459 10.361854 9.131786 31 C 8.978977 10.110005 10.189892 9.146961 7.885062 32 H 7.948456 8.400372 8.132954 7.369595 6.859106 33 H 9.105666 10.072778 10.137536 9.239091 8.180543 34 H 5.103334 5.998937 5.846436 4.729985 3.535838 35 H 6.804413 8.074363 8.403207 7.546284 6.171292 36 H 2.932195 4.252799 5.275702 5.288970 4.291937 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247788 9.040383 8.663097 7.389043 6.406336 42 H 11.923892 12.919669 12.745673 11.534810 10.415962 43 H 11.065107 12.224334 12.325170 11.275120 10.012336 44 H 7.095336 8.254074 8.567404 7.791206 6.554835 45 H 5.426126 6.526793 6.825765 6.107362 4.917501 46 H 6.440755 7.428333 7.307561 6.150632 4.920064 47 H 6.779496 7.936267 8.091761 7.127046 5.814699 48 H 7.831983 8.935016 8.935035 7.822229 6.540014 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627969 5.616667 6.436674 7.198429 7.207976 33 H 3.174181 3.707469 4.121344 4.109457 3.623715 34 H 3.195863 3.611650 4.996593 5.879353 5.635700 35 H 2.766228 4.043985 5.002089 5.059844 4.106759 36 H 7.302187 8.312496 9.600775 10.033371 9.220644 37 H 8.340739 9.143961 10.514579 11.166449 10.527481 38 H 10.055764 10.629481 12.015073 12.850781 12.390344 39 H 8.144759 8.174179 9.455719 10.593249 10.578482 40 H 5.893521 6.117453 7.455327 8.467928 8.313863 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913605 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745626 3.996891 4.937645 4.995529 4.059899 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324189 3.653439 4.731993 5.436518 5.219841 47 H 4.007346 4.726431 5.637065 5.957007 5.402467 48 H 2.666409 3.192197 3.926366 4.232197 3.842987 31 32 33 34 35 31 C 0.000000 32 H 6.472038 0.000000 33 H 3.117174 4.163172 0.000000 34 H 4.434974 5.040326 4.990460 0.000000 35 H 2.835356 7.123706 4.775674 3.474752 0.000000 36 H 7.860920 8.760494 8.544674 5.216189 5.207826 37 H 9.150394 8.403797 9.278448 5.631673 6.818141 38 H 11.044743 9.155408 10.910890 7.022416 8.942667 39 H 9.441244 7.423600 9.517864 5.019229 8.084091 40 H 7.126874 6.494831 7.597426 2.752263 5.630493 41 H 3.369651 5.280825 4.269656 3.172576 4.523807 42 H 3.390748 7.979682 4.876541 6.933497 6.066635 43 H 2.136503 7.996099 4.120422 6.556914 4.579106 44 H 2.813042 5.156232 2.674037 3.644857 2.556620 45 H 4.109389 4.602901 3.785349 2.558475 3.022906 46 H 4.246924 7.426673 6.270266 2.646016 3.063027 47 H 4.426129 8.601579 6.839905 3.874280 2.512201 48 H 3.062289 7.887489 5.749392 3.741839 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312233 0.000000 38 H 4.712222 2.456521 0.000000 39 H 6.302905 4.960175 4.306913 0.000000 40 H 4.764139 4.301286 4.959125 2.472275 0.000000 41 H 8.207932 8.804194 10.086091 7.324593 5.426039 42 H 11.096122 12.249499 13.922130 11.567830 9.485770 43 H 9.734633 11.177284 13.144215 11.543762 9.235818 44 H 6.030723 7.107273 9.061355 8.306334 6.113535 45 H 4.832532 5.528672 7.345071 6.678597 4.606689 46 H 5.807129 6.876378 8.453263 6.377322 4.041504 47 H 5.372227 6.965041 8.864995 7.545713 5.158369 48 H 6.703008 8.111960 9.924060 8.087237 5.702669 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482150 5.995944 4.538487 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494526 6.390640 6.054390 4.766711 4.410452 47 H 4.896116 6.870055 5.981434 4.905116 4.824664 48 H 3.557315 5.128279 4.538820 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722071 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1689698828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000013 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 317. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1352 736. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000005 0.000000660 0.000000390 2 9 0.000000319 0.000001087 0.000000629 3 9 -0.000000423 0.000000337 -0.000000131 4 8 -0.000000065 0.000000021 -0.000000346 5 7 0.000000701 -0.000000219 0.000000375 6 7 0.000000623 -0.000000454 0.000000130 7 7 0.000001207 -0.000000479 0.000000348 8 7 -0.000000111 -0.000000035 -0.000000165 9 7 -0.000000450 -0.000002029 -0.000001183 10 6 0.000000945 -0.000000835 0.000000292 11 6 0.000000725 -0.000000250 0.000000579 12 6 0.000000603 0.000000274 0.000000321 13 6 0.000000030 0.000000489 0.000000162 14 6 -0.000000264 0.000000454 0.000000106 15 6 -0.000000611 0.000000894 0.000000018 16 6 -0.000000222 0.000000529 0.000000255 17 6 -0.000000088 0.000000315 0.000000044 18 6 -0.000000082 0.000000054 -0.000000146 19 6 -0.000000313 -0.000001731 -0.000000912 20 6 -0.000000178 -0.000000503 -0.000000392 21 6 -0.000000054 -0.000000617 -0.000000308 22 6 -0.000000117 -0.000001078 -0.000000513 23 6 -0.000000317 -0.000001297 -0.000000751 24 6 -0.000000456 -0.000001096 -0.000000789 25 6 -0.000000433 -0.000000729 -0.000000574 26 6 0.000000005 0.000000496 0.000000281 27 6 -0.000000233 0.000000325 0.000000086 28 6 -0.000000293 0.000000570 0.000000054 29 6 -0.000000091 0.000000898 0.000000349 30 6 0.000000082 0.000001078 0.000000590 31 6 0.000000095 0.000000942 0.000000427 32 1 0.000001042 -0.000001119 0.000000118 33 1 0.000000904 0.000000219 0.000000591 34 1 -0.000000137 -0.000000296 0.000000031 35 1 -0.000000061 0.000000914 0.000000397 36 1 -0.000000012 0.000000238 0.000000122 37 1 0.000000112 -0.000000491 -0.000000114 38 1 0.000000002 -0.000001190 -0.000000499 39 1 -0.000000601 -0.000001312 -0.000000951 40 1 -0.000000492 -0.000000586 -0.000000574 41 1 -0.000000317 0.000000028 -0.000000144 42 1 -0.000000147 0.000001040 0.000000375 43 1 0.000000206 0.000001383 0.000000722 44 1 0.000000644 0.000000465 0.000000633 45 1 0.000000540 0.000000062 0.000000310 46 1 -0.000000778 0.000000541 -0.000000236 47 1 -0.000000774 0.000001034 -0.000000023 48 1 -0.000000673 0.000001001 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002029 RMS 0.000000607 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 0.000000055 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 28 DE= -2.14D-11 DEPred=-1.18D-11 R= 1.82D+00 Trust test= 1.82D+00 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 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 --- 0.00192 0.00263 0.00306 0.00392 0.00556 Eigenvalues --- 0.00797 0.00942 0.01202 0.01367 0.01618 Eigenvalues --- 0.01795 0.01891 0.02044 0.02067 0.02077 Eigenvalues --- 0.02128 0.02137 0.02173 0.02175 0.02182 Eigenvalues --- 0.02188 0.02202 0.02208 0.02211 0.02228 Eigenvalues --- 0.02235 0.02254 0.02259 0.02293 0.02411 Eigenvalues --- 0.02483 0.02496 0.03086 0.04569 0.04626 Eigenvalues --- 0.04862 0.05068 0.05404 0.05537 0.05593 Eigenvalues --- 0.05714 0.05947 0.06472 0.06612 0.07032 Eigenvalues --- 0.07432 0.08488 0.08529 0.09751 0.12643 Eigenvalues --- 0.14925 0.15506 0.15771 0.15910 0.15957 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16017 0.16050 0.16125 0.16834 0.18347 Eigenvalues --- 0.18855 0.19467 0.20656 0.22019 0.22063 Eigenvalues --- 0.22587 0.22898 0.23324 0.23418 0.23926 Eigenvalues --- 0.24180 0.24426 0.24692 0.24938 0.24988 Eigenvalues --- 0.25062 0.25378 0.25781 0.25914 0.27124 Eigenvalues --- 0.27841 0.28880 0.29376 0.29482 0.30825 Eigenvalues --- 0.31952 0.33423 0.34357 0.34462 0.34551 Eigenvalues --- 0.34608 0.34714 0.34761 0.34810 0.35326 Eigenvalues --- 0.35414 0.35454 0.35488 0.35489 0.35493 Eigenvalues --- 0.35673 0.35861 0.35963 0.36349 0.36617 Eigenvalues --- 0.39799 0.39992 0.40944 0.41682 0.42314 Eigenvalues --- 0.42874 0.44041 0.45368 0.45695 0.46566 Eigenvalues --- 0.46748 0.46807 0.47333 0.47476 0.47685 Eigenvalues --- 0.47928 0.48019 0.49078 0.51360 0.52122 Eigenvalues --- 0.52694 0.53909 0.54893 0.56935 0.59236 Eigenvalues --- 0.62693 0.67728 1.25981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.47043890D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92130048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.265959D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979382 6.699118 2 9 0 -1.993586 10.817065 2.790059 3 9 0 2.391071 9.345633 -0.041703 4 8 0 1.083792 8.428312 4.480284 5 7 0 1.110961 11.214345 5.090828 6 7 0 2.125215 10.941048 5.939619 7 7 0 2.681801 12.650505 4.565853 8 7 0 -0.489285 7.380115 6.492280 9 7 0 3.766242 4.199941 11.972469 10 6 0 3.039722 11.827058 5.584917 11 6 0 1.460334 12.231168 4.281557 12 6 0 -0.109730 10.439021 5.114065 13 6 0 -0.053229 9.196322 4.182439 14 6 0 -1.352503 8.344424 4.379586 15 6 0 -1.369615 7.119281 3.455855 16 6 0 -1.475251 7.895616 5.810160 17 6 0 -2.183641 7.277647 8.054227 18 6 0 -0.864005 7.030442 7.772138 19 6 0 2.981168 4.681996 11.262304 20 6 0 0.123672 6.433772 8.681939 21 6 0 -0.110555 6.363026 10.063670 22 6 0 0.820044 5.787201 10.912886 23 6 0 2.016356 5.273850 10.389998 24 6 0 2.265953 5.345829 9.012367 25 6 0 1.325539 5.921060 8.171991 26 6 0 0.071671 9.646019 2.730612 27 6 0 1.188203 9.284992 1.974454 28 6 0 1.302793 9.709719 0.659449 29 6 0 0.338849 10.493378 0.044092 30 6 0 -0.779692 10.860659 0.785680 31 6 0 -0.892155 10.436135 2.099933 32 1 0 3.997093 11.883995 6.085711 33 1 0 0.802744 12.631565 3.522651 34 1 0 0.898806 7.980885 5.329979 35 1 0 -2.210903 8.979288 4.143889 36 1 0 -2.733837 7.069986 8.960793 37 1 0 -1.020653 6.776435 10.485648 38 1 0 0.630867 5.739945 11.979857 39 1 0 3.190934 4.948826 8.607960 40 1 0 1.514059 5.969926 7.105434 41 1 0 1.960915 8.672300 2.421528 42 1 0 0.461928 10.806423 -0.986573 43 1 0 -1.566284 11.471870 0.357105 44 1 0 -0.941647 11.087925 4.835973 45 1 0 -0.251922 10.115143 6.146429 46 1 0 -0.489832 6.497035 3.635494 47 1 0 -2.264921 6.519248 3.637495 48 1 0 -1.371371 7.427254 2.407453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927246 0.000000 3 F 8.717677 5.423025 0.000000 4 O 4.639109 4.246559 4.795709 0.000000 5 N 5.446918 3.884531 5.610137 2.852277 0.000000 6 N 5.938302 5.186485 6.196148 3.086756 1.350499 7 N 7.632951 5.326743 5.677700 4.515293 2.192189 8 N 2.556056 5.270862 7.406257 2.760691 4.384766 9 N 9.349248 12.699551 13.141902 9.011520 10.178868 10 C 7.218618 5.845127 6.183613 4.073985 2.083185 11 C 6.596216 4.019181 5.280451 3.826617 1.345701 12 C 4.088704 3.015432 5.833647 2.422627 1.446290 13 C 4.036805 2.886263 4.882650 1.404054 2.500586 14 C 2.848712 3.008577 5.879163 2.439818 3.848501 15 C 3.715548 3.808705 5.597527 2.963481 5.059243 16 C 1.737249 4.233739 7.162073 2.932752 4.268477 17 C 1.714649 6.346264 9.526208 4.977270 5.927371 18 C 2.543235 6.358898 8.775634 4.072377 5.347426 19 C 8.188895 11.583013 12.242480 7.976886 9.179127 20 C 3.982879 7.642662 9.472168 4.749097 6.060090 21 C 4.699297 8.734397 10.829250 6.071743 7.053832 22 C 6.073851 9.959738 11.624698 6.958692 7.964602 23 C 6.764699 10.225749 11.204474 6.763507 8.011893 24 C 6.297187 9.316395 9.899004 5.607047 7.152059 25 C 4.981852 7.997040 8.962579 4.469167 6.128497 26 C 5.267919 2.374904 3.627062 2.359779 3.018343 27 C 6.424960 3.624395 2.348501 2.650281 3.666083 28 C 7.595378 4.078214 1.344813 4.035932 4.683783 29 C 7.843985 3.617370 2.352932 4.949671 5.156113 30 C 6.931678 2.343710 3.610208 4.799895 4.715291 31 C 5.611309 1.354449 4.068829 3.688061 3.682871 32 H 8.006225 6.920108 6.824060 4.796506 3.125377 33 H 6.777331 3.412999 5.101446 4.320115 2.136046 34 H 4.099661 4.781322 5.739718 0.977953 3.249225 35 H 2.845766 2.292925 6.231497 3.357343 4.114238 36 H 2.448639 7.257171 10.606045 6.041051 6.850899 37 H 4.423486 8.746164 11.360712 6.574328 7.303623 38 H 6.770153 10.822074 12.673485 7.979727 8.812392 39 H 7.122452 9.755175 9.735932 5.795220 7.480189 40 H 4.926382 7.377045 7.952743 3.622182 5.632500 41 H 6.561039 4.513747 2.589579 2.251078 3.782800 42 H 8.877449 4.504732 2.597744 5.994052 6.125557 43 H 7.374031 2.555508 4.510054 5.769468 5.444456 44 H 4.150931 2.316399 6.159083 3.361913 2.072229 45 H 3.497187 3.845947 6.772779 2.721318 2.044502 46 H 4.208557 4.651741 5.471370 2.630550 5.189754 47 H 3.463568 4.388964 6.572915 3.945719 5.962608 48 H 4.611334 3.467615 4.882060 3.365498 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452110 6.445457 0.000000 9 N 9.194061 11.289199 7.632528 0.000000 10 C 1.321798 1.358184 5.749130 9.975047 0.000000 11 C 2.203554 1.322366 5.676357 11.356406 2.087228 12 C 2.434862 3.603310 3.376454 10.049228 3.473816 13 C 3.298086 4.422531 2.970541 10.011830 4.295820 14 C 4.612015 5.903612 2.477602 10.051376 5.733515 15 C 5.743590 6.945539 3.172206 10.364955 6.792519 16 C 4.717496 6.437263 1.305051 8.894117 5.990989 17 C 6.038072 8.044183 2.306734 7.760541 7.353785 18 C 5.252276 7.378219 1.378668 6.862484 6.559767 19 C 8.260712 10.412935 6.486681 1.163207 9.126230 20 C 5.642874 7.882510 2.462903 5.393135 6.868946 21 C 6.554750 8.806568 3.732658 4.832391 7.735575 22 C 7.280041 9.531837 4.877856 3.510297 8.354286 23 C 7.206585 9.422236 5.089872 2.592218 8.190276 24 C 6.384987 8.561700 4.252116 3.510859 7.372412 25 C 5.551869 7.754296 2.871212 4.833520 6.671745 26 C 4.023913 4.382674 4.427091 11.345552 4.659755 27 C 4.398074 4.502541 5.182014 11.509315 4.788076 28 C 5.483862 5.080343 6.531501 12.822272 5.635626 29 C 6.176468 5.530728 7.208144 13.915479 6.306676 30 C 5.916759 5.429106 6.690576 13.790393 6.209229 31 C 4.909445 4.874152 5.366030 12.572102 5.435020 32 H 2.101052 2.151162 6.370072 9.682557 1.081941 33 H 3.232416 2.149299 6.169745 12.299351 3.147101 34 H 3.261641 5.056512 1.907528 8.163357 4.409258 35 H 5.086754 6.131430 3.322087 10.947834 6.144543 36 H 6.908184 8.932347 3.350784 7.717407 8.207329 37 H 6.921479 9.124519 4.073545 5.635895 8.124814 38 H 8.109810 10.340678 5.835958 3.493170 9.151545 39 H 6.645489 8.712848 4.891961 3.494529 7.514768 40 H 5.142440 7.241770 2.525466 5.647407 6.240642 41 H 4.189412 4.576453 4.923844 10.699611 4.596015 42 H 7.124379 6.257628 8.281161 14.916463 7.132405 43 H 6.713673 6.094996 7.452701 14.704879 6.976495 44 H 3.262706 3.955249 4.086054 10.978985 4.118073 45 H 2.525009 4.187244 2.767007 9.223773 3.752448 46 H 5.647718 6.984986 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470414 10.546369 7.752712 48 H 6.086794 6.954801 4.179248 11.326966 6.993733 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392785 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564155 1.534454 0.000000 16 C 5.454475 2.969529 2.522589 1.504339 2.481251 17 C 7.214497 4.789566 4.817749 3.915583 4.672552 18 C 6.680888 4.387790 4.270168 3.670775 4.346704 19 C 10.393930 8.972059 8.928113 8.919972 9.263386 20 C 7.399989 5.369006 5.282847 4.933551 5.478301 21 C 8.386633 6.411890 6.528379 6.146315 6.769075 22 C 9.268723 7.492012 7.594974 7.344615 7.885199 23 C 9.275047 7.683405 7.629074 7.543387 7.934278 24 C 8.392704 6.839681 6.597962 6.599049 6.872940 25 C 7.414251 5.641177 5.342739 5.237073 5.562511 26 C 3.319158 2.518453 1.525002 2.538018 2.997947 27 C 3.751898 3.587976 2.534604 3.622777 3.664325 28 C 4.416128 4.729767 3.809702 4.770120 4.655321 29 C 4.715268 5.090069 4.354538 5.125933 5.093477 30 C 4.372318 4.400175 3.851719 4.424445 4.634194 31 C 3.676388 3.114031 2.564716 3.127938 3.614971 32 H 3.132196 4.460723 5.220263 6.637590 7.643311 33 H 1.081055 2.858751 3.601237 4.874320 5.925275 34 H 4.413548 2.665744 1.923670 2.470587 3.066014 35 H 4.906287 2.736236 2.168904 1.093369 2.154248 36 H 8.131674 5.747491 5.877043 4.951740 5.671673 37 H 8.625553 6.564924 6.820719 6.312900 7.046794 38 H 10.103852 8.352778 8.556533 8.275336 8.863583 39 H 8.645534 7.296844 6.939096 7.074747 7.214823 40 H 6.868793 5.155099 4.627085 4.613639 4.791244 41 H 4.046706 3.828658 2.726203 3.862671 3.817608 42 H 5.547964 6.138367 5.438428 6.176509 6.056792 43 H 5.013808 5.081043 4.701132 5.099704 5.346584 44 H 2.717331 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732848 4.178949 46 H 6.091045 4.227281 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515006 2.171285 1.092981 48 H 5.882891 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699282 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429011 2.800918 24 C 5.545462 4.944576 3.764667 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865293 6.247919 5.756190 10.290602 6.763101 27 C 4.872062 7.236187 6.550397 10.519813 7.365666 28 C 6.126852 8.529532 7.903409 11.853922 8.745427 29 C 6.579275 8.992560 8.553449 12.907451 9.546680 30 C 5.875430 8.224404 7.967953 12.731049 9.097489 31 C 4.534316 6.862769 6.616151 11.491815 7.770047 32 H 6.777142 7.955814 7.073280 8.927375 7.172777 33 H 5.731594 7.623524 7.225564 11.306787 8.092715 34 H 2.423632 4.173434 3.158320 7.100097 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741453 2.729871 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187450 5.883543 4.634031 2.675957 3.408612 40 H 3.784440 4.035260 2.687819 4.592466 2.152603 41 H 4.888077 7.130897 6.269362 9.753090 6.897769 42 H 7.643365 10.059193 9.629702 13.924445 10.616714 43 H 6.521786 8.787396 8.671921 13.627366 9.876297 44 H 3.380031 5.139838 5.009019 9.885451 6.130865 45 H 2.556543 3.927164 3.540192 8.132905 4.485797 46 H 2.766993 4.796201 4.187643 8.573823 5.083994 47 H 2.690435 4.482108 4.395357 9.435818 5.582033 48 H 3.436360 5.706857 5.403215 10.241555 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036479 9.077453 9.031272 7.922560 6.712385 27 C 8.698280 9.605502 9.359300 8.137000 7.052968 28 C 10.081531 10.988729 10.717728 9.473249 8.413842 29 C 10.846830 11.853706 11.708770 10.518600 9.377760 30 C 10.332355 11.439381 11.457454 10.361838 9.131770 31 C 8.978988 10.110013 10.189888 9.146945 7.885047 32 H 7.948461 8.400367 8.132911 7.369518 6.859036 33 H 9.105692 10.072795 10.137519 9.239043 8.180499 34 H 5.103343 5.998942 5.846431 4.729967 3.535818 35 H 6.804417 8.074366 8.403206 7.546280 6.171287 36 H 2.932190 4.252797 5.275706 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040384 8.663086 7.389020 6.406313 42 H 11.923900 12.919674 12.745665 11.534790 10.415944 43 H 11.065118 12.224343 12.325166 11.275105 10.012321 44 H 7.095365 8.254097 8.567407 7.791189 6.554819 45 H 5.426154 6.526815 6.825766 6.107344 4.917481 46 H 6.440750 7.428330 7.307564 6.150641 4.920073 47 H 6.779485 7.936260 8.091764 7.127059 5.814712 48 H 7.831980 8.935014 8.935037 7.822234 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446002 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627981 5.616682 6.436695 7.198453 7.207997 33 H 3.174158 3.707432 4.121306 4.109430 3.623702 34 H 3.195862 3.611647 4.996591 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302190 8.312496 9.600775 10.033373 9.220649 37 H 8.340760 9.143978 10.514596 11.166468 10.527504 38 H 10.055777 10.629491 12.015083 12.850793 12.390359 39 H 8.144731 8.174147 9.455686 10.593219 10.578455 40 H 5.893489 6.117418 7.455293 8.467897 8.313835 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745624 3.996889 4.937642 4.995526 4.059896 45 H 3.463033 4.490934 5.717382 6.142523 5.438011 46 H 3.324184 3.653431 4.731985 5.436510 5.219835 47 H 4.007343 4.726427 5.637060 5.957003 5.402463 48 H 2.666406 3.192193 3.926361 4.232191 3.842981 31 32 33 34 35 31 C 0.000000 32 H 6.472053 0.000000 33 H 3.117165 4.163173 0.000000 34 H 4.434974 5.040315 4.990439 0.000000 35 H 2.835358 7.123708 4.775681 3.474753 0.000000 36 H 7.860926 8.760491 8.544703 5.216191 5.207827 37 H 9.150418 8.403833 9.278505 5.631691 6.818150 38 H 11.044759 9.155424 10.910926 7.022427 8.942672 39 H 9.441218 7.423491 9.517789 5.019202 8.084083 40 H 7.126846 6.494729 7.597351 2.752223 5.630484 41 H 3.369651 5.280837 4.269615 3.172573 4.523807 42 H 3.390748 7.979708 4.876515 6.933495 6.066637 43 H 2.136503 7.996121 4.120421 6.556915 4.579108 44 H 2.813040 5.156232 2.674048 3.644860 2.556627 45 H 4.109387 4.602896 3.785355 2.558480 3.022902 46 H 4.246920 7.426668 6.270243 2.646018 3.063027 47 H 4.426126 8.601575 6.839896 3.874282 2.512201 48 H 3.062284 7.887492 5.749373 3.741841 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312219 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207929 8.804208 10.086098 7.324558 5.426000 42 H 11.096124 12.249519 13.922142 11.567799 9.485740 43 H 9.734640 11.177308 13.144231 11.543736 9.235792 44 H 6.030748 7.107322 9.061389 8.306302 6.113498 45 H 4.832549 5.528720 7.345104 6.678564 4.606647 46 H 5.807120 6.876369 8.453256 6.377335 4.041523 47 H 5.372215 6.965023 8.864982 7.545733 5.158395 48 H 6.703001 8.111955 9.924056 8.087245 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482148 5.995941 4.538485 0.000000 45 H 4.566544 7.201886 6.089707 1.771813 0.000000 46 H 3.494518 6.390632 6.054385 4.766714 4.410454 47 H 4.896111 6.870050 5.981432 4.905122 4.824664 48 H 3.557312 5.128272 4.538814 4.413942 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293475 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695079739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000018 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3319. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3108 1633. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3319. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2723 2658. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000002 0.000000742 0.000000311 2 9 0.000000351 0.000001084 0.000000655 3 9 -0.000000430 0.000000361 -0.000000130 4 8 -0.000000174 -0.000000047 -0.000000097 5 7 0.000000750 -0.000000002 0.000000313 6 7 0.000000856 -0.000000669 0.000000298 7 7 0.000000877 -0.000000457 0.000000256 8 7 -0.000000273 0.000000160 -0.000000010 9 7 -0.000000410 -0.000002066 -0.000001135 10 6 0.000000826 -0.000000898 0.000000283 11 6 0.000000960 -0.000000061 0.000000483 12 6 0.000000513 0.000000019 0.000000358 13 6 0.000000170 0.000000374 0.000000179 14 6 -0.000000164 0.000000614 0.000000242 15 6 -0.000000649 0.000000773 -0.000000046 16 6 -0.000000158 0.000000400 -0.000000025 17 6 0.000000037 0.000000317 0.000000051 18 6 -0.000000152 -0.000000243 0.000000012 19 6 -0.000000360 -0.000001705 -0.000000972 20 6 -0.000000213 -0.000000430 -0.000000292 21 6 -0.000000043 -0.000000663 -0.000000392 22 6 -0.000000039 -0.000001037 -0.000000530 23 6 -0.000000366 -0.000001275 -0.000000730 24 6 -0.000000498 -0.000001144 -0.000000814 25 6 -0.000000344 -0.000000742 -0.000000511 26 6 0.000000011 0.000000531 0.000000151 27 6 -0.000000168 0.000000350 -0.000000033 28 6 -0.000000272 0.000000505 0.000000150 29 6 -0.000000098 0.000000923 0.000000289 30 6 0.000000074 0.000001104 0.000000516 31 6 0.000000052 0.000000941 0.000000494 32 1 0.000001022 -0.000001114 0.000000121 33 1 0.000000947 0.000000188 0.000000689 34 1 -0.000000253 -0.000000074 -0.000000135 35 1 -0.000000001 0.000000970 0.000000378 36 1 0.000000048 0.000000267 0.000000153 37 1 0.000000129 -0.000000448 -0.000000128 38 1 0.000000026 -0.000001175 -0.000000503 39 1 -0.000000620 -0.000001340 -0.000000930 40 1 -0.000000526 -0.000000635 -0.000000561 41 1 -0.000000362 0.000000090 -0.000000184 42 1 -0.000000142 0.000001049 0.000000361 43 1 0.000000193 0.000001393 0.000000723 44 1 0.000000634 0.000000450 0.000000565 45 1 0.000000506 0.000000076 0.000000372 46 1 -0.000000795 0.000000547 -0.000000246 47 1 -0.000000789 0.000001014 -0.000000032 48 1 -0.000000684 0.000000979 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002066 RMS 0.000000607 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 0.000000045 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= -4.09D-12 DEPred=-1.27D-11 R= 3.23D-01 Trust test= 3.23D-01 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 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 --- 0.00191 0.00267 0.00304 0.00394 0.00525 Eigenvalues --- 0.00803 0.00945 0.01229 0.01348 0.01620 Eigenvalues --- 0.01794 0.01895 0.02044 0.02067 0.02078 Eigenvalues --- 0.02128 0.02138 0.02173 0.02176 0.02183 Eigenvalues --- 0.02187 0.02202 0.02208 0.02211 0.02228 Eigenvalues --- 0.02236 0.02254 0.02260 0.02294 0.02412 Eigenvalues --- 0.02484 0.02495 0.03085 0.04590 0.04622 Eigenvalues --- 0.04875 0.05071 0.05393 0.05537 0.05592 Eigenvalues --- 0.05690 0.05957 0.06517 0.06616 0.07029 Eigenvalues --- 0.07435 0.08500 0.08532 0.09758 0.12635 Eigenvalues --- 0.14890 0.15522 0.15786 0.15920 0.15961 Eigenvalues --- 0.15998 0.16000 0.16000 0.16003 0.16010 Eigenvalues --- 0.16019 0.16053 0.16124 0.16836 0.18386 Eigenvalues --- 0.18939 0.19526 0.20692 0.22030 0.22114 Eigenvalues --- 0.22636 0.22896 0.23307 0.23396 0.23912 Eigenvalues --- 0.24177 0.24430 0.24694 0.24936 0.24987 Eigenvalues --- 0.25065 0.25344 0.25788 0.25944 0.27087 Eigenvalues --- 0.27794 0.28884 0.29356 0.29452 0.30825 Eigenvalues --- 0.32002 0.33443 0.34388 0.34463 0.34549 Eigenvalues --- 0.34626 0.34727 0.34771 0.34814 0.35326 Eigenvalues --- 0.35414 0.35455 0.35488 0.35490 0.35497 Eigenvalues --- 0.35674 0.35857 0.35963 0.36361 0.36679 Eigenvalues --- 0.39771 0.40029 0.40930 0.41686 0.42320 Eigenvalues --- 0.42874 0.44049 0.45364 0.45702 0.46563 Eigenvalues --- 0.46759 0.46812 0.47367 0.47480 0.47703 Eigenvalues --- 0.47934 0.48024 0.49025 0.51406 0.52159 Eigenvalues --- 0.52688 0.53862 0.54917 0.56820 0.59229 Eigenvalues --- 0.62599 0.67796 1.25961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.18446352D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90512006D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 -0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85603 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 -0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91734 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 3.13969 D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11695 -0.00000 0.00000 0.00000 0.00000 -3.11695 D88 0.01525 0.00000 0.00000 0.00000 0.00000 0.01525 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D94 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D95 -0.00368 0.00000 0.00000 0.00000 0.00000 -0.00368 D96 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13291 0.00000 0.00000 0.00000 0.00000 -3.13291 D99 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D100 0.00489 0.00000 0.00000 0.00000 0.00000 0.00489 D101 -3.12897 0.00000 0.00000 0.00000 0.00000 -3.12897 D102 0.01324 0.00000 0.00000 -0.00000 -0.00000 0.01324 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 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=-8.387470D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965469 7.979390 6.699118 2 9 0 -1.993586 10.817058 2.790059 3 9 0 2.391079 9.345648 -0.041702 4 8 0 1.083797 8.428310 4.480284 5 7 0 1.110954 11.214349 5.090828 6 7 0 2.125218 10.941051 5.939607 7 7 0 2.681776 12.650530 4.565856 8 7 0 -0.489282 7.380108 6.492278 9 7 0 3.766231 4.199924 11.972473 10 6 0 3.039713 11.827073 5.584908 11 6 0 1.460310 12.231185 4.281565 12 6 0 -0.109731 10.439015 5.114066 13 6 0 -0.053225 9.196318 4.182438 14 6 0 -1.352497 8.344418 4.379583 15 6 0 -1.369605 7.119274 3.455852 16 6 0 -1.475247 7.895611 5.810157 17 6 0 -2.183635 7.277656 8.054229 18 6 0 -0.864001 7.030441 7.772138 19 6 0 2.981160 4.681982 11.262307 20 6 0 0.123673 6.433770 8.681940 21 6 0 -0.110540 6.363056 10.063674 22 6 0 0.820057 5.787228 10.912892 23 6 0 2.016351 5.273840 10.390000 24 6 0 2.265935 5.345787 9.012364 25 6 0 1.325524 5.921023 8.171988 26 6 0 0.071675 9.646019 2.730611 27 6 0 1.188209 9.284997 1.974454 28 6 0 1.302799 9.709727 0.659450 29 6 0 0.338853 10.493384 0.044093 30 6 0 -0.779690 10.860660 0.785681 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997089 11.884014 6.085693 33 1 0 0.802710 12.631585 3.522670 34 1 0 0.898810 7.980883 5.329978 35 1 0 -2.210898 8.979280 4.143884 36 1 0 -2.733830 7.070002 8.960797 37 1 0 -1.020625 6.776493 10.485654 38 1 0 0.630891 5.739997 11.979865 39 1 0 3.190903 4.948756 8.607956 40 1 0 1.514033 5.969865 7.105428 41 1 0 1.960923 8.672308 2.421528 42 1 0 0.461932 10.806431 -0.986571 43 1 0 -1.566284 11.471869 0.357106 44 1 0 -0.941652 11.087915 4.835976 45 1 0 -0.251919 10.115135 6.146430 46 1 0 -0.489822 6.497029 3.635493 47 1 0 -2.264911 6.519238 3.637492 48 1 0 -1.371361 7.427246 2.407450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927236 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795711 0.000000 5 N 5.446906 3.884526 5.610135 2.852282 0.000000 6 N 5.938298 5.186479 6.196131 3.086753 1.350499 7 N 7.632937 5.326733 5.677706 4.515307 2.192189 8 N 2.556056 5.270861 7.406261 2.760693 4.384771 9 N 9.349247 12.699554 13.141913 9.011525 10.178884 10 C 7.218611 5.845118 6.183602 4.073990 2.083184 11 C 6.596199 4.019172 5.280463 3.826631 1.345701 12 C 4.088690 3.015432 5.833647 2.422627 1.446290 13 C 4.036800 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715555 3.808706 5.597533 2.963481 5.059245 16 C 1.737249 4.233736 7.162076 2.932752 4.268476 17 C 1.714649 6.346256 9.526210 4.977268 5.927361 18 C 2.543235 6.358895 8.775638 4.072378 5.347425 19 C 8.188894 11.583015 12.242491 7.976891 9.179142 20 C 3.982879 7.642661 9.472174 4.749099 6.060095 21 C 4.699298 8.734385 10.829246 6.071735 7.053814 22 C 6.073851 9.959729 11.624697 6.958687 7.964590 23 C 6.764699 10.225750 11.204483 6.763511 8.011905 24 C 6.297186 9.316405 9.899023 5.607062 7.152094 25 C 4.981852 7.997050 8.962598 4.469183 6.128531 26 C 5.267916 2.374904 3.627062 2.359780 3.018341 27 C 6.424959 3.624395 2.348501 2.650283 3.666081 28 C 7.595377 4.078214 1.344813 4.035934 4.683780 29 C 7.843983 3.617370 2.352932 4.949673 5.156109 30 C 6.931673 2.343710 3.610207 4.799896 4.715286 31 C 5.611303 1.354449 4.068829 3.688062 3.682867 32 H 8.006221 6.920099 6.824041 4.796508 3.125377 33 H 6.777309 3.412990 5.101475 4.320134 2.136046 34 H 4.099658 4.781321 5.739721 0.977953 3.249230 35 H 2.845764 2.292923 6.231496 3.357342 4.114236 36 H 2.448640 7.257163 10.606048 6.041049 6.850887 37 H 4.423487 8.746142 11.360699 6.574310 7.303584 38 H 6.770153 10.822059 12.673478 7.979716 8.812368 39 H 7.122451 9.755194 9.735961 5.795245 7.480242 40 H 4.926380 7.377065 7.952772 3.622215 5.632557 41 H 6.561040 4.513747 2.589579 2.251080 3.782800 42 H 8.877446 4.504732 2.597744 5.994053 6.125553 43 H 7.374024 2.555508 4.510054 5.769469 5.444451 44 H 4.150910 2.316399 6.159086 3.361913 2.072228 45 H 3.497174 3.845949 6.772778 2.721315 2.044502 46 H 4.208565 4.651744 5.471378 2.630550 5.189758 47 H 3.463579 4.388965 6.572921 3.945719 5.962609 48 H 4.611340 3.467619 4.882065 3.365497 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452119 6.445468 0.000000 9 N 9.194084 11.289231 7.632529 0.000000 10 C 1.321798 1.358184 5.749142 9.975080 0.000000 11 C 2.203554 1.322365 5.676364 11.356429 2.087228 12 C 2.434862 3.603310 3.376454 10.049233 3.473816 13 C 3.298083 4.422536 2.970543 10.011835 4.295819 14 C 4.612015 5.903614 2.477602 10.051377 5.733516 15 C 5.743588 6.945545 3.172204 10.364952 6.792521 16 C 4.717500 6.437265 1.305051 8.894117 5.990993 17 C 6.038071 8.044174 2.306734 7.760539 7.353782 18 C 5.252282 7.378223 1.378668 6.862484 6.559775 19 C 8.260733 10.412965 6.486681 1.163207 9.126260 20 C 5.642885 7.882521 2.462903 5.393134 6.868961 21 C 6.554737 8.806552 3.732655 4.832391 7.735563 22 C 7.280034 9.531830 4.877855 3.510297 8.354282 23 C 7.206603 9.422260 5.089873 2.592218 8.190302 24 C 6.385030 8.561753 4.252119 3.510859 7.372467 25 C 5.551911 7.754345 2.871216 4.833520 6.671796 26 C 4.023903 4.382675 4.427094 11.345558 4.659749 27 C 4.398061 4.502546 5.182018 11.509324 4.788068 28 C 5.483848 5.080345 6.531504 12.822281 5.635615 29 C 6.176454 5.530724 7.208146 13.915487 6.306663 30 C 5.916748 5.429098 6.690577 13.790399 6.209217 31 C 4.909436 4.874146 5.366031 12.572107 5.435010 32 H 2.101052 2.151162 6.370086 9.682598 1.081941 33 H 3.232417 2.149299 6.169751 12.299371 3.147101 34 H 3.261643 5.056525 1.907530 8.163362 4.409267 35 H 5.086754 6.131427 3.322087 10.947836 6.144542 36 H 6.908180 8.932334 3.350784 7.717404 8.207324 37 H 6.921445 9.124477 4.073540 5.635896 8.124778 38 H 8.109790 10.340654 5.835955 3.493170 9.151525 39 H 6.645552 8.712927 4.891965 3.494528 7.514847 40 H 5.142507 7.241846 2.525472 5.647407 6.240719 41 H 4.189399 4.576464 4.923849 10.699621 4.596009 42 H 7.124365 6.257623 8.281164 14.916472 7.132390 43 H 6.713663 6.094985 7.452702 14.704885 6.976481 44 H 3.262708 3.955245 4.086050 10.978987 4.118073 45 H 2.525013 4.187243 2.767007 9.223775 3.752450 46 H 5.647716 6.984997 2.990158 9.638252 6.683353 47 H 6.642694 7.932484 3.470411 10.546364 7.752714 48 H 6.086790 6.954806 4.179246 11.326964 6.993732 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392791 1.554162 0.000000 14 C 4.798797 2.543869 1.566113 0.000000 15 C 5.901005 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969525 2.522589 1.504339 2.481252 17 C 7.214484 4.789554 4.817746 3.915583 4.672558 18 C 6.680888 4.387784 4.270167 3.670775 4.346705 19 C 10.393950 8.972063 8.928117 8.919972 9.263384 20 C 7.399995 5.369003 5.282848 4.933551 5.478301 21 C 8.386614 6.411870 6.528369 6.146312 6.769078 22 C 9.268711 7.491997 7.594967 7.344613 7.885201 23 C 9.275064 7.683407 7.629077 7.543388 7.934276 24 C 8.392747 6.839700 6.597976 6.599053 6.872935 25 C 7.414291 5.641197 5.342754 5.237077 5.562505 26 C 3.319164 2.518453 1.525002 2.538019 2.997950 27 C 3.751910 3.587976 2.534604 3.622779 3.664330 28 C 4.416138 4.729767 3.809702 4.770121 4.655326 29 C 4.715272 5.090069 4.354538 5.125934 5.093481 30 C 4.372316 4.400176 3.851719 4.424445 4.634198 31 C 3.676386 3.114031 2.564716 3.127938 3.614974 32 H 3.132196 4.460723 5.220261 6.637591 7.643312 33 H 1.081055 2.858750 3.601247 4.874323 5.925285 34 H 4.413561 2.665743 1.923669 2.470586 3.066012 35 H 4.906283 2.736235 2.168904 1.093369 2.154248 36 H 8.131657 5.747477 5.877039 4.951741 5.671680 37 H 8.625510 6.564888 6.820700 6.312894 7.046800 38 H 10.103825 8.352754 8.556521 8.275332 8.863588 39 H 8.645598 7.296875 6.939118 7.074753 7.214814 40 H 6.868859 5.155137 4.627113 4.613646 4.791233 41 H 4.046722 3.828658 2.726203 3.862674 3.817612 42 H 5.547967 6.138368 5.438428 6.176510 6.056797 43 H 5.013802 5.081043 4.701132 5.099704 5.346587 44 H 2.717327 1.091099 2.189647 2.811381 4.223506 45 H 3.299563 1.091280 2.177376 2.732848 4.178949 46 H 6.091056 4.227280 2.788535 2.170420 1.092464 47 H 6.849703 4.710597 3.515007 2.171285 1.092981 48 H 5.882899 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229928 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327709 5.206822 4.270279 1.429011 2.800917 24 C 5.545464 4.944574 3.764667 2.452433 2.425319 25 C 4.161918 3.764109 2.486908 3.718390 1.402643 26 C 3.865294 6.247917 5.756190 10.290607 6.763103 27 C 4.872064 7.236188 6.550399 10.519821 7.365671 28 C 6.126853 8.529533 7.903412 11.853931 8.745431 29 C 6.579276 8.992559 8.553450 12.907459 9.546683 30 C 5.875430 8.224401 7.967953 12.731054 9.097490 31 C 4.534315 6.862765 6.616150 11.491819 7.770047 32 H 6.777147 7.955816 7.073292 8.927413 7.172796 33 H 5.731591 7.623506 7.225560 11.306804 8.092717 34 H 2.423631 4.173432 3.158320 7.100102 3.772273 35 H 2.119431 4.264629 4.333166 9.802866 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829014 2.741457 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187453 5.883540 4.634032 2.675956 3.408612 40 H 3.784444 4.035256 2.687819 4.592466 2.152602 41 H 4.888080 7.130900 6.269366 9.753100 6.897775 42 H 7.643366 10.059192 9.629703 13.924453 10.616717 43 H 6.521784 8.787391 8.671919 13.627370 9.876297 44 H 3.380023 5.139819 5.009009 9.885452 6.130858 45 H 2.556540 3.927150 3.540185 8.132905 4.485792 46 H 2.766994 4.796207 4.187645 8.573820 5.083994 47 H 2.690436 4.482117 4.395359 9.435814 5.582033 48 H 3.436360 5.706862 5.403216 10.241553 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036471 9.077448 9.031276 7.922575 6.712400 27 C 8.698275 9.605499 9.359307 8.137017 7.052986 28 C 10.081526 10.988726 10.717735 9.473266 8.413858 29 C 10.846823 11.853702 11.708776 10.518616 9.377776 30 C 10.332346 11.439375 11.457458 10.361852 9.131784 31 C 8.978979 10.110006 10.189891 9.146958 7.885060 32 H 7.948454 8.400368 8.132944 7.369579 6.859092 33 H 9.105670 10.072781 10.137532 9.239081 8.180534 34 H 5.103335 5.998937 5.846435 4.729982 3.535835 35 H 6.804414 8.074364 8.403207 7.546284 6.171291 36 H 2.932194 4.252798 5.275702 5.288971 4.291938 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247788 9.040383 8.663095 7.389039 6.406332 42 H 11.923893 12.919670 12.745672 11.534806 10.415959 43 H 11.065109 12.224336 12.325169 11.275117 10.012334 44 H 7.095341 8.254078 8.567405 7.791204 6.554833 45 H 5.426130 6.526797 6.825765 6.107360 4.917498 46 H 6.440754 7.428333 7.307562 6.150633 4.920065 47 H 6.779493 7.936265 8.091761 7.127047 5.814700 48 H 7.831982 8.935016 8.935035 7.822230 6.540015 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627972 5.616670 6.436679 7.198435 7.207981 33 H 3.174173 3.707457 4.121332 4.109448 3.623711 34 H 3.195863 3.611649 4.996593 5.879353 5.635700 35 H 2.766228 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312496 9.600775 10.033371 9.220645 37 H 8.340742 9.143963 10.514582 11.166452 10.527485 38 H 10.055766 10.629482 12.015074 12.850783 12.390347 39 H 8.144755 8.174173 9.455713 10.593244 10.578478 40 H 5.893516 6.117447 7.455321 8.467923 8.313859 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996891 4.937644 4.995529 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324188 3.653437 4.731992 5.436516 5.219840 47 H 4.007346 4.726431 5.637065 5.957007 5.402467 48 H 2.666409 3.192197 3.926366 4.232197 3.842986 31 32 33 34 35 31 C 0.000000 32 H 6.472042 0.000000 33 H 3.117171 4.163172 0.000000 34 H 4.434974 5.040323 4.990453 0.000000 35 H 2.835356 7.123707 4.775675 3.474752 0.000000 36 H 7.860921 8.760491 8.544680 5.216189 5.207826 37 H 9.150398 8.403801 9.278459 5.631676 6.818142 38 H 11.044746 9.155408 10.910896 7.022418 8.942668 39 H 9.441240 7.423580 9.517849 5.019225 8.084089 40 H 7.126869 6.494812 7.597411 2.752257 5.630491 41 H 3.369651 5.280827 4.269643 3.172576 4.523808 42 H 3.390748 7.979688 4.876533 6.933497 6.066636 43 H 2.136503 7.996105 4.120421 6.556914 4.579106 44 H 2.813042 5.156232 2.674040 3.644857 2.556622 45 H 4.109389 4.602899 3.785351 2.558476 3.022905 46 H 4.246923 7.426671 6.270259 2.646016 3.063027 47 H 4.426128 8.601578 6.839902 3.874280 2.512201 48 H 3.062288 7.887490 5.749387 3.741839 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312230 0.000000 38 H 4.712221 2.456521 0.000000 39 H 6.302907 4.960175 4.306913 0.000000 40 H 4.764140 4.301286 4.959125 2.472275 0.000000 41 H 8.207931 8.804196 10.086092 7.324587 5.426033 42 H 11.096123 12.249503 13.922132 11.567825 9.485765 43 H 9.734634 11.177288 13.144218 11.543758 9.235814 44 H 6.030728 7.107281 9.061361 8.306329 6.113529 45 H 4.832534 5.528680 7.345077 6.678592 4.606683 46 H 5.807128 6.876376 8.453262 6.377324 4.041507 47 H 5.372226 6.965038 8.864992 7.545716 5.158373 48 H 6.703007 8.111959 9.924059 8.087238 5.702671 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995943 4.538487 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494524 6.390639 6.054389 4.766712 4.410452 47 H 4.896115 6.870055 5.981434 4.905118 4.824664 48 H 3.557315 5.128278 4.538819 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722072 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1691336221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000014 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 732. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3257 381. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000009 0.000000661 0.000000368 2 9 0.000000331 0.000001091 0.000000658 3 9 -0.000000426 0.000000337 -0.000000125 4 8 -0.000000102 -0.000000038 -0.000000229 5 7 0.000000655 -0.000000237 0.000000402 6 7 0.000000650 -0.000000449 0.000000104 7 7 0.000001188 -0.000000478 0.000000384 8 7 -0.000000149 -0.000000043 -0.000000205 9 7 -0.000000397 -0.000002062 -0.000001130 10 6 0.000000972 -0.000000811 0.000000287 11 6 0.000000800 -0.000000234 0.000000553 12 6 0.000000546 0.000000258 0.000000337 13 6 0.000000012 0.000000413 0.000000162 14 6 -0.000000231 0.000000552 0.000000125 15 6 -0.000000614 0.000000875 -0.000000000 16 6 -0.000000140 0.000000528 0.000000235 17 6 -0.000000120 0.000000273 0.000000081 18 6 -0.000000104 0.000000102 -0.000000151 19 6 -0.000000571 -0.000001576 -0.000001154 20 6 -0.000000187 -0.000000503 -0.000000382 21 6 -0.000000040 -0.000000650 -0.000000212 22 6 0.000000029 -0.000001147 -0.000000567 23 6 -0.000000221 -0.000001351 -0.000000673 24 6 -0.000000463 -0.000001119 -0.000000598 25 6 -0.000000359 -0.000000758 -0.000000576 26 6 -0.000000029 0.000000515 0.000000256 27 6 -0.000000231 0.000000331 0.000000070 28 6 -0.000000279 0.000000560 0.000000058 29 6 -0.000000096 0.000000903 0.000000340 30 6 0.000000085 0.000001082 0.000000571 31 6 0.000000104 0.000000912 0.000000450 32 1 0.000001021 -0.000001116 0.000000110 33 1 0.000000899 0.000000216 0.000000590 34 1 -0.000000112 -0.000000244 -0.000000054 35 1 -0.000000053 0.000000920 0.000000387 36 1 -0.000000009 0.000000242 0.000000122 37 1 0.000000096 -0.000000486 -0.000000124 38 1 -0.000000017 -0.000001183 -0.000000535 39 1 -0.000000630 -0.000001285 -0.000000962 40 1 -0.000000499 -0.000000569 -0.000000595 41 1 -0.000000318 0.000000035 -0.000000157 42 1 -0.000000147 0.000001041 0.000000372 43 1 0.000000207 0.000001384 0.000000725 44 1 0.000000634 0.000000478 0.000000613 45 1 0.000000533 0.000000054 0.000000311 46 1 -0.000000779 0.000000538 -0.000000234 47 1 -0.000000775 0.000001038 -0.000000018 48 1 -0.000000673 0.000000998 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000606 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 0.000000056 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= -1.05D-11 DEPred=-8.39D-12 R= 1.25D+00 Trust test= 1.25D+00 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 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 --- 0.00192 0.00256 0.00307 0.00393 0.00561 Eigenvalues --- 0.00795 0.00937 0.01188 0.01374 0.01619 Eigenvalues --- 0.01795 0.01893 0.02043 0.02067 0.02077 Eigenvalues --- 0.02128 0.02137 0.02173 0.02176 0.02183 Eigenvalues --- 0.02188 0.02202 0.02208 0.02211 0.02228 Eigenvalues --- 0.02235 0.02253 0.02260 0.02294 0.02407 Eigenvalues --- 0.02484 0.02495 0.03081 0.04577 0.04629 Eigenvalues --- 0.04842 0.05071 0.05409 0.05538 0.05589 Eigenvalues --- 0.05730 0.05946 0.06475 0.06620 0.07049 Eigenvalues --- 0.07444 0.08493 0.08535 0.09752 0.12637 Eigenvalues --- 0.14943 0.15507 0.15779 0.15899 0.15955 Eigenvalues --- 0.15999 0.15999 0.16001 0.16004 0.16011 Eigenvalues --- 0.16019 0.16055 0.16128 0.16851 0.18320 Eigenvalues --- 0.18849 0.19470 0.20663 0.22005 0.22055 Eigenvalues --- 0.22546 0.22901 0.23317 0.23395 0.23911 Eigenvalues --- 0.24179 0.24434 0.24698 0.24934 0.24983 Eigenvalues --- 0.25066 0.25329 0.25791 0.25943 0.27120 Eigenvalues --- 0.27757 0.28914 0.29371 0.29473 0.30850 Eigenvalues --- 0.32040 0.33473 0.34386 0.34466 0.34548 Eigenvalues --- 0.34614 0.34738 0.34778 0.34817 0.35326 Eigenvalues --- 0.35414 0.35455 0.35489 0.35491 0.35500 Eigenvalues --- 0.35676 0.35865 0.35964 0.36359 0.36720 Eigenvalues --- 0.39748 0.40032 0.40831 0.41688 0.42316 Eigenvalues --- 0.42870 0.44033 0.45364 0.45726 0.46574 Eigenvalues --- 0.46748 0.46809 0.47378 0.47496 0.47721 Eigenvalues --- 0.47942 0.48022 0.49047 0.51361 0.52119 Eigenvalues --- 0.52677 0.53842 0.54900 0.56750 0.59236 Eigenvalues --- 0.62677 0.67739 1.25886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-5.77042704D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91991497D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85603 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96961 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90639 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 -0.00000 -0.00000 1.94741 A28 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 -0.00000 -0.00000 2.15705 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 -0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A77 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11911 -0.00000 0.00000 -0.00000 -0.00000 2.11911 A80 2.08132 -0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08307 0.00000 0.00000 -0.00000 -0.00000 2.08307 A82 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14198 0.00000 0.00000 -0.00000 -0.00000 3.14198 D1 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11675 -0.00000 0.00000 -0.00001 -0.00001 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11245 0.00000 0.00000 -0.00000 -0.00000 -3.11246 D5 1.28153 0.00000 0.00000 0.00000 0.00000 1.28153 D6 -0.82131 -0.00000 0.00000 0.00000 0.00000 -0.82131 D7 -2.92051 0.00000 0.00000 0.00000 0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11642 -0.00000 0.00000 -0.00000 -0.00000 3.11642 D10 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 D11 -3.13235 -0.00000 0.00000 -0.00000 -0.00000 -3.13235 D12 -3.11433 0.00000 0.00000 0.00000 0.00000 -3.11433 D13 0.03879 0.00000 0.00000 0.00000 0.00000 0.03879 D14 -1.55500 -0.00000 0.00000 -0.00002 -0.00002 -1.55501 D15 2.58201 -0.00000 0.00000 -0.00002 -0.00002 2.58199 D16 0.54352 -0.00000 0.00000 -0.00002 -0.00002 0.54350 D17 1.55413 -0.00000 0.00000 -0.00002 -0.00002 1.55411 D18 -0.59205 -0.00000 0.00000 -0.00002 -0.00002 -0.59207 D19 -2.63054 -0.00000 0.00000 -0.00002 -0.00002 -2.63057 D20 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D21 3.13369 0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D23 -3.13485 0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00194 -0.00000 0.00000 0.00000 0.00000 0.00194 D25 3.13150 0.00000 0.00000 0.00000 0.00000 3.13150 D26 -0.00847 0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00001 0.00001 -3.12395 D28 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14158 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-0.00000 0.00000 -0.00000 -0.00000 -1.08101 D48 -0.01089 -0.00000 0.00000 0.00000 0.00000 -0.01089 D49 -3.13946 -0.00000 0.00000 0.00000 0.00000 -3.13946 D50 2.07147 -0.00000 0.00000 0.00000 0.00000 2.07147 D51 -1.05710 -0.00000 0.00000 0.00000 0.00000 -1.05710 D52 -2.10969 0.00000 0.00000 0.00000 0.00000 -2.10968 D53 1.04493 0.00000 0.00000 0.00000 0.00000 1.04493 D54 1.00833 -0.00000 0.00000 -0.00000 -0.00000 1.00833 D55 3.10322 -0.00000 0.00000 -0.00000 -0.00000 3.10322 D56 -1.09003 0.00000 0.00000 -0.00000 -0.00000 -1.09004 D57 -1.13136 -0.00000 0.00000 -0.00000 -0.00000 -1.13136 D58 0.96352 -0.00000 0.00000 -0.00000 -0.00000 0.96352 D59 3.05346 -0.00000 0.00000 -0.00000 -0.00000 3.05346 D60 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D61 -1.10100 0.00000 0.00000 -0.00000 -0.00000 -1.10100 D62 0.98893 0.00000 0.00000 -0.00000 -0.00000 0.98893 D63 2.36268 0.00000 0.00000 0.00002 0.00002 2.36269 D64 -0.80739 0.00000 0.00000 0.00001 0.00001 -0.80738 D65 -1.76931 0.00000 0.00000 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0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000202 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.003956D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979383 6.699119 2 9 0 -1.993586 10.817068 2.790060 3 9 0 2.391064 9.345625 -0.041708 4 8 0 1.083792 8.428315 4.480285 5 7 0 1.110965 11.214345 5.090827 6 7 0 2.125213 10.941051 5.939627 7 7 0 2.681814 12.650495 4.565850 8 7 0 -0.489285 7.380120 6.492282 9 7 0 3.766243 4.199943 11.972468 10 6 0 3.039725 11.827054 5.584923 11 6 0 1.460347 12.231160 4.281549 12 6 0 -0.109729 10.439025 5.114063 13 6 0 -0.053230 9.196324 4.182439 14 6 0 -1.352504 8.344428 4.379589 15 6 0 -1.369617 7.119284 3.455858 16 6 0 -1.475251 7.895620 5.810162 17 6 0 -2.183642 7.277646 8.054227 18 6 0 -0.864005 7.030443 7.772140 19 6 0 2.981169 4.681997 11.262304 20 6 0 0.123672 6.433773 8.681940 21 6 0 -0.110564 6.363007 10.063669 22 6 0 0.820036 5.787181 10.912884 23 6 0 2.016357 5.273851 10.389998 24 6 0 2.265963 5.345850 9.012369 25 6 0 1.325548 5.921081 8.171994 26 6 0 0.071669 9.646019 2.730611 27 6 0 1.188199 9.284989 1.974452 28 6 0 1.302787 9.709713 0.659446 29 6 0 0.338844 10.493373 0.044089 30 6 0 -0.779695 10.860658 0.785678 31 6 0 -0.892157 10.436136 2.099932 32 1 0 3.997094 11.883992 6.085722 33 1 0 0.802763 12.631553 3.522636 34 1 0 0.898806 7.980889 5.329980 35 1 0 -2.210903 8.979293 4.143892 36 1 0 -2.733839 7.069983 8.960793 37 1 0 -1.020670 6.776398 10.485646 38 1 0 0.630851 5.739910 11.979853 39 1 0 3.190951 4.948863 8.607964 40 1 0 1.514076 5.969962 7.105439 41 1 0 1.960911 8.672297 2.421526 42 1 0 0.461922 10.806416 -0.986576 43 1 0 -1.566287 11.471869 0.357104 44 1 0 -0.941643 11.087932 4.835969 45 1 0 -0.251923 10.115149 6.146427 46 1 0 -0.489834 6.497038 3.635497 47 1 0 -2.264923 6.519251 3.637500 48 1 0 -1.371375 7.427256 2.407455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927248 0.000000 3 F 8.717676 5.423025 0.000000 4 O 4.639109 4.246558 4.795710 0.000000 5 N 5.446922 3.884533 5.610141 2.852274 0.000000 6 N 5.938301 5.186487 6.196162 3.086759 1.350499 7 N 7.632955 5.326748 5.677701 4.515285 2.192189 8 N 2.556056 5.270862 7.406257 2.760691 4.384764 9 N 9.349247 12.699551 13.141902 9.011520 10.178867 10 C 7.218618 5.845131 6.183626 4.073982 2.083185 11 C 6.596223 4.019185 5.280445 3.826607 1.345701 12 C 4.088708 3.015431 5.833648 2.422627 1.446290 13 C 4.036806 2.886263 4.882651 1.404054 2.500585 14 C 2.848712 3.008577 5.879162 2.439818 3.848501 15 C 3.715546 3.808705 5.597524 2.963482 5.059243 16 C 1.737248 4.233739 7.162072 2.932752 4.268476 17 C 1.714649 6.346266 9.526207 4.977271 5.927375 18 C 2.543235 6.358899 8.775634 4.072378 5.347427 19 C 8.188895 11.583013 12.242480 7.976886 9.179126 20 C 3.982879 7.642664 9.472168 4.749098 6.060091 21 C 4.699297 8.734404 10.829256 6.071750 7.053848 22 C 6.073851 9.959744 11.624703 6.958698 7.964615 23 C 6.764699 10.225750 11.204474 6.763507 8.011892 24 C 6.297188 9.316390 9.898998 5.607041 7.152045 25 C 4.981853 7.997035 8.962573 4.469159 6.128481 26 C 5.267920 2.374904 3.627062 2.359779 3.018344 27 C 6.424960 3.624395 2.348501 2.650282 3.666085 28 C 7.595378 4.078214 1.344813 4.035933 4.683786 29 C 7.843985 3.617370 2.352932 4.949671 5.156116 30 C 6.931678 2.343710 3.610208 4.799895 4.715294 31 C 5.611311 1.354449 4.068829 3.688062 3.682874 32 H 8.006223 6.920113 6.824077 4.796505 3.125377 33 H 6.777342 3.413003 5.101428 4.320102 2.136046 34 H 4.099661 4.781322 5.739719 0.977953 3.249222 35 H 2.845766 2.292925 6.231496 3.357343 4.114238 36 H 2.448639 7.257173 10.606045 6.041053 6.850904 37 H 4.423486 8.746177 11.360722 6.574339 7.303650 38 H 6.770152 10.822084 12.673494 7.979736 8.812413 39 H 7.122453 9.755166 9.735921 5.795208 7.480164 40 H 4.926383 7.377034 7.952730 3.622164 5.632469 41 H 6.561038 4.513746 2.589579 2.251079 3.782801 42 H 8.877448 4.504732 2.597744 5.994052 6.125561 43 H 7.374032 2.555509 4.510054 5.769469 5.444459 44 H 4.150940 2.316397 6.159082 3.361913 2.072229 45 H 3.497190 3.845944 6.772781 2.721318 2.044502 46 H 4.208555 4.651741 5.471367 2.630551 5.189753 47 H 3.463564 4.388964 6.572912 3.945719 5.962608 48 H 4.611332 3.467616 4.882057 3.365499 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452107 6.445453 0.000000 9 N 9.194058 11.289190 7.632528 0.000000 10 C 1.321798 1.358184 5.749125 9.975039 0.000000 11 C 2.203554 1.322366 5.676354 11.356401 2.087228 12 C 2.434861 3.603310 3.376456 10.049231 3.473816 13 C 3.298089 4.422529 2.970542 10.011831 4.295820 14 C 4.612015 5.903611 2.477602 10.051376 5.733515 15 C 5.743591 6.945536 3.172206 10.364954 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038071 8.044187 2.306734 7.760541 7.353784 18 C 5.252274 7.378218 1.378668 6.862484 6.559764 19 C 8.260709 10.412927 6.486680 1.163207 9.126222 20 C 5.642872 7.882507 2.462903 5.393135 6.868942 21 C 6.554762 8.806582 3.732660 4.832390 7.735586 22 C 7.280051 9.531848 4.877858 3.510297 8.354295 23 C 7.206581 9.422230 5.089873 2.592217 8.190269 24 C 6.384969 8.561676 4.252115 3.510859 7.372388 25 C 5.551849 7.754273 2.871210 4.833520 6.671721 26 C 4.023920 4.382674 4.427092 11.345552 4.659761 27 C 4.398085 4.502540 5.182014 11.509316 4.788085 28 C 5.483875 5.080345 6.531501 12.822272 5.635638 29 C 6.176479 5.530733 7.208144 13.915479 6.306687 30 C 5.916767 5.429112 6.690576 13.790393 6.209238 31 C 4.909451 4.874157 5.366030 12.572103 5.435026 32 H 2.101052 2.151162 6.370067 9.682546 1.081941 33 H 3.232416 2.149299 6.169744 12.299347 3.147101 34 H 3.261641 5.056504 1.907528 8.163357 4.409254 35 H 5.086754 6.131432 3.322087 10.947834 6.144544 36 H 6.908183 8.932353 3.350784 7.717408 8.207330 37 H 6.921503 9.124548 4.073549 5.635894 8.124839 38 H 8.109828 10.340700 5.835960 3.493170 9.151564 39 H 6.645460 8.712809 4.891959 3.494529 7.514729 40 H 5.142405 7.241729 2.525462 5.647406 6.240601 41 H 4.189424 4.576449 4.923844 10.699611 4.596022 42 H 7.124391 6.257634 8.281161 14.916463 7.132417 43 H 6.713680 6.095004 7.452701 14.704880 6.976504 44 H 3.262704 3.955251 4.086058 10.978990 4.118074 45 H 2.525006 4.187244 2.767010 9.223778 3.752446 46 H 5.647720 6.984980 2.990160 9.638254 6.683347 47 H 6.642695 7.932477 3.470414 10.546367 7.752711 48 H 6.086798 6.954799 4.179248 11.326965 6.993735 11 12 13 14 15 11 C 0.000000 12 C 2.523879 0.000000 13 C 3.392781 1.554162 0.000000 14 C 4.798794 2.543870 1.566112 0.000000 15 C 5.900995 3.918883 2.564155 1.534454 0.000000 16 C 5.454475 2.969531 2.522589 1.504339 2.481251 17 C 7.214503 4.789572 4.817751 3.915583 4.672549 18 C 6.680890 4.387794 4.270169 3.670775 4.346703 19 C 10.393926 8.972062 8.928113 8.919971 9.263385 20 C 7.399989 5.369010 5.282849 4.933551 5.478300 21 C 8.386649 6.411905 6.528387 6.146317 6.769072 22 C 9.268736 7.492025 7.594981 7.344616 7.885196 23 C 9.275044 7.683408 7.629075 7.543387 7.934277 24 C 8.392686 6.839674 6.597957 6.599048 6.872942 25 C 7.414232 5.641169 5.342733 5.237071 5.562513 26 C 3.319155 2.518453 1.525002 2.538018 2.997946 27 C 3.751892 3.587976 2.534604 3.622776 3.664323 28 C 4.416124 4.729768 3.809702 4.770119 4.655318 29 C 4.715267 5.090069 4.354538 5.125932 5.093474 30 C 4.372319 4.400175 3.851719 4.424444 4.634193 31 C 3.676389 3.114030 2.564716 3.127937 3.614970 32 H 3.132196 4.460722 5.220265 6.637590 7.643312 33 H 1.081055 2.858751 3.601230 4.874319 5.925268 34 H 4.413541 2.665745 1.923670 2.470587 3.066014 35 H 4.906289 2.736236 2.168904 1.093369 2.154248 36 H 8.131682 5.747498 5.877045 4.951740 5.671670 37 H 8.625583 6.564949 6.820733 6.312904 7.046790 38 H 10.103874 8.352797 8.556543 8.275338 8.863579 39 H 8.645502 7.296829 6.939086 7.074744 7.214826 40 H 6.868758 5.155079 4.627071 4.613635 4.791249 41 H 4.046698 3.828659 2.726203 3.862670 3.817605 42 H 5.547963 6.138367 5.438428 6.176508 6.056789 43 H 5.013812 5.081042 4.701132 5.099703 5.346583 44 H 2.717335 1.091099 2.189648 2.811388 4.223509 45 H 3.299566 1.091280 2.177376 2.732847 4.178949 46 H 6.091039 4.227281 2.788534 2.170420 1.092464 47 H 6.849696 4.710597 3.515006 2.171285 1.092981 48 H 5.882887 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610932 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722668 3.028542 2.502848 3.717705 1.403228 22 C 5.979266 4.406300 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545461 4.944578 3.764668 2.452432 2.425319 25 C 4.161915 3.764114 2.486908 3.718390 1.402643 26 C 3.865294 6.247921 5.756191 10.290602 6.763102 27 C 4.872062 7.236188 6.550397 10.519813 7.365667 28 C 6.126851 8.529533 7.903410 11.853922 8.745428 29 C 6.579275 8.992561 8.553449 12.907452 9.546681 30 C 5.875430 8.224405 7.967954 12.731049 9.097490 31 C 4.534316 6.862771 6.616152 11.491815 7.770048 32 H 6.777138 7.955811 7.073275 8.927364 7.172770 33 H 5.731595 7.623533 7.225568 11.306783 8.092716 34 H 2.423632 4.173434 3.158321 7.100098 3.772272 35 H 2.119431 4.264630 4.333167 9.802865 5.702963 36 H 3.491732 1.080602 2.216019 6.607628 2.940729 37 H 4.829021 2.741449 2.729871 4.583059 2.163392 38 H 6.866428 5.069175 4.648109 2.675454 3.408065 39 H 6.187448 5.883545 4.634032 2.675957 3.408612 40 H 3.784439 4.035263 2.687820 4.592465 2.152603 41 H 4.888076 7.130897 6.269362 9.753090 6.897769 42 H 7.643365 10.059193 9.629702 13.924445 10.616715 43 H 6.521786 8.787397 8.671922 13.627366 9.876298 44 H 3.380036 5.139847 5.009026 9.885456 6.130871 45 H 2.556544 3.927170 3.540197 8.132910 4.485803 46 H 2.766993 4.796198 4.187641 8.573822 5.083993 47 H 2.690434 4.482104 4.395354 9.435816 5.582031 48 H 3.436360 5.706855 5.403214 10.241554 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036487 9.077460 9.031273 7.922555 6.712379 27 C 8.698287 9.605508 9.359300 8.136994 7.052962 28 C 10.081538 10.988735 10.717728 9.473243 8.413835 29 C 10.846837 11.853712 11.708770 10.518594 9.377754 30 C 10.332362 11.439388 11.457455 10.361833 9.131765 31 C 8.978996 10.110020 10.189889 9.146940 7.885041 32 H 7.948471 8.400375 8.132901 7.369490 6.859009 33 H 9.105710 10.072809 10.137517 9.239026 8.180481 34 H 5.103349 5.998948 5.846431 4.729962 3.535811 35 H 6.804420 8.074368 8.403206 7.546278 6.171285 36 H 2.932187 4.252795 5.275707 5.288980 4.291947 37 H 1.085012 2.132904 3.389739 3.875431 3.404305 38 H 2.147023 1.084641 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394876 2.142716 1.084191 41 H 8.247798 9.040390 8.663086 7.389014 6.406306 42 H 11.923906 12.919680 12.745666 11.534785 10.415938 43 H 11.065126 12.224349 12.325167 11.275100 10.012316 44 H 7.095382 8.254112 8.567412 7.791185 6.554813 45 H 5.426171 6.526830 6.825772 6.107339 4.917474 46 H 6.440746 7.428326 7.307563 6.150643 4.920076 47 H 6.779478 7.936254 8.091763 7.127063 5.814717 48 H 7.831978 8.935012 8.935036 7.822235 6.540020 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446002 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627988 5.616694 6.436711 7.198467 7.208008 33 H 3.174148 3.707416 4.121290 4.109419 3.623697 34 H 3.195862 3.611648 4.996591 5.879352 5.635700 35 H 2.766229 4.043985 5.002089 5.059845 4.106761 36 H 7.302192 8.312496 9.600775 10.033374 9.220650 37 H 8.340773 9.143990 10.514608 11.166480 10.527516 38 H 10.055787 10.629500 12.015092 12.850803 12.390369 39 H 8.144721 8.174136 9.455675 10.593208 10.578445 40 H 5.893476 6.117404 7.455280 8.467885 8.313823 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995524 4.059893 45 H 3.463033 4.490935 5.717383 6.142523 5.438010 46 H 3.324183 3.653428 4.731982 5.436508 5.219833 47 H 4.007342 4.726424 5.637057 5.957000 5.402462 48 H 2.666405 3.192190 3.926358 4.232189 3.842979 31 32 33 34 35 31 C 0.000000 32 H 6.472061 0.000000 33 H 3.117161 4.163173 0.000000 34 H 4.434974 5.040312 4.990430 0.000000 35 H 2.835358 7.123708 4.775683 3.474753 0.000000 36 H 7.860928 8.760489 8.544715 5.216192 5.207827 37 H 9.150431 8.403856 9.278537 5.631702 6.818155 38 H 11.044769 9.155442 10.910949 7.022435 8.942676 39 H 9.441208 7.423448 9.517759 5.019192 8.084079 40 H 7.126834 6.494686 7.597318 2.752206 5.630480 41 H 3.369651 5.280848 4.269597 3.172573 4.523806 42 H 3.390748 7.979725 4.876504 6.933495 6.066637 43 H 2.136503 7.996132 4.120420 6.556914 4.579108 44 H 2.813038 5.156231 2.674054 3.644861 2.556629 45 H 4.109386 4.602894 3.785357 2.558482 3.022900 46 H 4.246919 7.426669 6.270234 2.646018 3.063027 47 H 4.426125 8.601575 6.839892 3.874282 2.512201 48 H 3.062283 7.887496 5.749366 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312210 0.000000 38 H 4.712213 2.456519 0.000000 39 H 6.302918 4.960174 4.306913 0.000000 40 H 4.764154 4.301287 4.959124 2.472274 0.000000 41 H 8.207929 8.804220 10.086107 7.324546 5.425986 42 H 11.096124 12.249530 13.922151 11.567789 9.485728 43 H 9.734641 11.177321 13.144241 11.543727 9.235781 44 H 6.030758 7.107349 9.061410 8.306290 6.113482 45 H 4.832556 5.528747 7.345125 6.678552 4.606629 46 H 5.807117 6.876363 8.453251 6.377340 4.041530 47 H 5.372210 6.965012 8.864972 7.545741 5.158407 48 H 6.702998 8.111952 9.924053 8.087247 5.702682 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482148 5.995939 4.538482 0.000000 45 H 4.566547 7.201886 6.089705 1.771813 0.000000 46 H 3.494514 6.390629 6.054383 4.766715 4.410454 47 H 4.896108 6.870047 5.981431 4.905124 4.824663 48 H 3.557309 5.128270 4.538813 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293475 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1694983161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000030 -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 1664. 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 3.55D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2799 368. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000029 0.000000719 0.000000325 2 9 0.000000295 0.000001097 0.000000642 3 9 -0.000000429 0.000000366 -0.000000129 4 8 -0.000000122 -0.000000032 -0.000000236 5 7 0.000000649 -0.000000016 0.000000265 6 7 0.000000958 -0.000000688 0.000000408 7 7 0.000000882 -0.000000549 0.000000321 8 7 -0.000000317 0.000000243 -0.000000087 9 7 -0.000000455 -0.000002035 -0.000001179 10 6 0.000000795 -0.000000830 0.000000169 11 6 0.000001032 0.000000027 0.000000519 12 6 0.000000519 -0.000000063 0.000000340 13 6 0.000000118 0.000000442 0.000000163 14 6 -0.000000178 0.000000606 0.000000261 15 6 -0.000000654 0.000000761 -0.000000027 16 6 -0.000000054 0.000000343 -0.000000054 17 6 0.000000012 0.000000376 -0.000000004 18 6 -0.000000176 -0.000000336 0.000000130 19 6 -0.000000188 -0.000001814 -0.000000813 20 6 -0.000000190 -0.000000434 -0.000000267 21 6 -0.000000077 -0.000000650 -0.000000466 22 6 -0.000000078 -0.000001006 -0.000000533 23 6 -0.000000420 -0.000001254 -0.000000718 24 6 -0.000000511 -0.000001135 -0.000000916 25 6 -0.000000371 -0.000000714 -0.000000522 26 6 0.000000039 0.000000502 0.000000203 27 6 -0.000000154 0.000000347 -0.000000051 28 6 -0.000000324 0.000000527 0.000000174 29 6 -0.000000080 0.000000912 0.000000301 30 6 0.000000106 0.000001093 0.000000478 31 6 0.000000073 0.000000968 0.000000479 32 1 0.000000992 -0.000001124 0.000000110 33 1 0.000000912 0.000000197 0.000000679 34 1 -0.000000285 -0.000000093 -0.000000049 35 1 0.000000003 0.000000984 0.000000388 36 1 0.000000083 0.000000277 0.000000151 37 1 0.000000145 -0.000000437 -0.000000132 38 1 0.000000039 -0.000001169 -0.000000482 39 1 -0.000000606 -0.000001361 -0.000000926 40 1 -0.000000540 -0.000000648 -0.000000558 41 1 -0.000000343 0.000000082 -0.000000174 42 1 -0.000000146 0.000001045 0.000000379 43 1 0.000000189 0.000001392 0.000000729 44 1 0.000000652 0.000000456 0.000000546 45 1 0.000000512 0.000000087 0.000000412 46 1 -0.000000797 0.000000548 -0.000000249 47 1 -0.000000796 0.000001005 -0.000000037 48 1 -0.000000686 0.000000983 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002035 RMS 0.000000609 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 0.000000063 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= 3.37D-11 DEPred=-2.00D-11 R=-1.68D+00 Trust test=-1.68D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 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 --- 0.00190 0.00267 0.00304 0.00396 0.00516 Eigenvalues --- 0.00803 0.00944 0.01230 0.01349 0.01622 Eigenvalues --- 0.01795 0.01898 0.02045 0.02067 0.02077 Eigenvalues --- 0.02128 0.02138 0.02173 0.02178 0.02184 Eigenvalues --- 0.02186 0.02202 0.02208 0.02212 0.02228 Eigenvalues --- 0.02236 0.02253 0.02261 0.02294 0.02409 Eigenvalues --- 0.02484 0.02494 0.03088 0.04598 0.04625 Eigenvalues --- 0.04883 0.05075 0.05397 0.05538 0.05589 Eigenvalues --- 0.05699 0.05962 0.06514 0.06625 0.07045 Eigenvalues --- 0.07444 0.08492 0.08537 0.09766 0.12625 Eigenvalues --- 0.14881 0.15528 0.15794 0.15912 0.15959 Eigenvalues --- 0.15999 0.15999 0.16000 0.16003 0.16011 Eigenvalues --- 0.16020 0.16059 0.16126 0.16857 0.18397 Eigenvalues --- 0.18935 0.19505 0.20706 0.22029 0.22116 Eigenvalues --- 0.22609 0.22901 0.23292 0.23371 0.23893 Eigenvalues --- 0.24168 0.24462 0.24701 0.24931 0.24982 Eigenvalues --- 0.25069 0.25286 0.25795 0.25974 0.27089 Eigenvalues --- 0.27700 0.28885 0.29356 0.29455 0.30848 Eigenvalues --- 0.32091 0.33477 0.34411 0.34468 0.34547 Eigenvalues --- 0.34638 0.34736 0.34796 0.34823 0.35327 Eigenvalues --- 0.35414 0.35456 0.35488 0.35491 0.35499 Eigenvalues --- 0.35676 0.35863 0.35965 0.36379 0.36748 Eigenvalues --- 0.39743 0.40066 0.40874 0.41686 0.42322 Eigenvalues --- 0.42874 0.44068 0.45363 0.45674 0.46571 Eigenvalues --- 0.46765 0.46813 0.47384 0.47494 0.47735 Eigenvalues --- 0.47952 0.48025 0.49035 0.51423 0.52178 Eigenvalues --- 0.52632 0.53810 0.54901 0.56620 0.59225 Eigenvalues --- 0.62602 0.67794 1.25885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-6.94969957D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90072972D-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 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85603 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96961 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91734 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90639 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94741 0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A29 1.88425 -0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 -0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14387 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2.09545 A59 2.09359 -0.00000 0.00000 0.00000 0.00000 2.09359 A60 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10899 0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A66 2.10009 0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 -0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10125 0.00000 0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 -0.00000 0.00000 0.00000 0.00000 2.06962 A73 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A74 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A75 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 A76 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A77 2.11967 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000210 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.216661D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965469 7.979389 6.699117 2 9 0 -1.993586 10.817058 2.790059 3 9 0 2.391080 9.345649 -0.041700 4 8 0 1.083797 8.428310 4.480284 5 7 0 1.110954 11.214348 5.090828 6 7 0 2.125218 10.941050 5.939606 7 7 0 2.681775 12.650530 4.565856 8 7 0 -0.489282 7.380107 6.492277 9 7 0 3.766231 4.199925 11.972473 10 6 0 3.039713 11.827073 5.584907 11 6 0 1.460309 12.231185 4.281566 12 6 0 -0.109731 10.439014 5.114066 13 6 0 -0.053226 9.196318 4.182438 14 6 0 -1.352498 8.344417 4.379583 15 6 0 -1.369606 7.119273 3.455852 16 6 0 -1.475247 7.895610 5.810157 17 6 0 -2.183635 7.277655 8.054228 18 6 0 -0.864001 7.030441 7.772138 19 6 0 2.981160 4.681983 11.262307 20 6 0 0.123673 6.433770 8.681940 21 6 0 -0.110539 6.363059 10.063675 22 6 0 0.820058 5.787231 10.912892 23 6 0 2.016352 5.273841 10.390000 24 6 0 2.265934 5.345785 9.012364 25 6 0 1.325523 5.921020 8.171987 26 6 0 0.071675 9.646019 2.730612 27 6 0 1.188209 9.284997 1.974454 28 6 0 1.302800 9.709728 0.659451 29 6 0 0.338855 10.493385 0.044094 30 6 0 -0.779689 10.860660 0.785681 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997089 11.884014 6.085692 33 1 0 0.802708 12.631585 3.522671 34 1 0 0.898810 7.980882 5.329978 35 1 0 -2.210899 8.979280 4.143884 36 1 0 -2.733830 7.070001 8.960797 37 1 0 -1.020622 6.776498 10.485654 38 1 0 0.630893 5.740003 11.979866 39 1 0 3.190901 4.948752 8.607955 40 1 0 1.514031 5.969860 7.105427 41 1 0 1.960923 8.672308 2.421529 42 1 0 0.461934 10.806433 -0.986570 43 1 0 -1.566283 11.471870 0.357106 44 1 0 -0.941653 11.087914 4.835978 45 1 0 -0.251918 10.115134 6.146431 46 1 0 -0.489822 6.497029 3.635492 47 1 0 -2.264911 6.519238 3.637491 48 1 0 -1.371361 7.427246 2.407449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927237 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795711 0.000000 5 N 5.446906 3.884526 5.610134 2.852282 0.000000 6 N 5.938299 5.186480 6.196129 3.086753 1.350499 7 N 7.632937 5.326732 5.677704 4.515307 2.192189 8 N 2.556056 5.270862 7.406261 2.760692 4.384771 9 N 9.349247 12.699554 13.141912 9.011525 10.178883 10 C 7.218612 5.845118 6.183599 4.073990 2.083184 11 C 6.596199 4.019171 5.280462 3.826632 1.345701 12 C 4.088690 3.015433 5.833647 2.422627 1.446290 13 C 4.036800 2.886264 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715555 3.808707 5.597533 2.963481 5.059245 16 C 1.737249 4.233737 7.162076 2.932752 4.268477 17 C 1.714649 6.346257 9.526210 4.977268 5.927361 18 C 2.543235 6.358895 8.775637 4.072377 5.347425 19 C 8.188894 11.583015 12.242489 7.976891 9.179141 20 C 3.982879 7.642661 9.472173 4.749099 6.060094 21 C 4.699298 8.734385 10.829245 6.071734 7.053812 22 C 6.073852 9.959728 11.624695 6.958686 7.964588 23 C 6.764699 10.225751 11.204482 6.763511 8.011904 24 C 6.297186 9.316406 9.899022 5.607063 7.152095 25 C 4.981852 7.997052 8.962597 4.469184 6.128532 26 C 5.267916 2.374904 3.627062 2.359779 3.018340 27 C 6.424959 3.624395 2.348501 2.650282 3.666080 28 C 7.595378 4.078214 1.344813 4.035933 4.683779 29 C 7.843983 3.617370 2.352932 4.949672 5.156108 30 C 6.931673 2.343710 3.610207 4.799896 4.715285 31 C 5.611304 1.354449 4.068829 3.688062 3.682867 32 H 8.006222 6.920099 6.824038 4.796508 3.125377 33 H 6.777308 3.412988 5.101475 4.320134 2.136046 34 H 4.099658 4.781322 5.739720 0.977953 3.249230 35 H 2.845764 2.292924 6.231497 3.357342 4.114236 36 H 2.448640 7.257163 10.606047 6.041049 6.850886 37 H 4.423487 8.746141 11.360697 6.574308 7.303580 38 H 6.770153 10.822058 12.673476 7.979715 8.812364 39 H 7.122451 9.755195 9.735961 5.795246 7.480244 40 H 4.926380 7.377067 7.952773 3.622217 5.632560 41 H 6.561040 4.513747 2.589579 2.251079 3.782799 42 H 8.877447 4.504732 2.597744 5.994053 6.125552 43 H 7.374025 2.555508 4.510054 5.769469 5.444450 44 H 4.150909 2.316401 6.159086 3.361913 2.072228 45 H 3.497174 3.845951 6.772777 2.721315 2.044503 46 H 4.208565 4.651744 5.471378 2.630551 5.189758 47 H 3.463579 4.388965 6.572922 3.945719 5.962610 48 H 4.611340 3.467619 4.882066 3.365497 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452120 6.445468 0.000000 9 N 9.194083 11.289231 7.632529 0.000000 10 C 1.321798 1.358184 5.749142 9.975079 0.000000 11 C 2.203554 1.322365 5.676364 11.356428 2.087228 12 C 2.434862 3.603310 3.376453 10.049231 3.473816 13 C 3.298083 4.422536 2.970542 10.011834 4.295819 14 C 4.612015 5.903614 2.477602 10.051377 5.733517 15 C 5.743589 6.945545 3.172205 10.364953 6.792521 16 C 4.717501 6.437265 1.305051 8.894117 5.990994 17 C 6.038071 8.044174 2.306734 7.760539 7.353782 18 C 5.252282 7.378223 1.378668 6.862484 6.559775 19 C 8.260732 10.412964 6.486681 1.163207 9.126260 20 C 5.642885 7.882521 2.462903 5.393134 6.868961 21 C 6.554735 8.806550 3.732655 4.832391 7.735561 22 C 7.280032 9.531827 4.877855 3.510297 8.354280 23 C 7.206602 9.422260 5.089873 2.592218 8.190302 24 C 6.385032 8.561755 4.252120 3.510859 7.372469 25 C 5.551913 7.754347 2.871216 4.833520 6.671798 26 C 4.023903 4.382674 4.427093 11.345557 4.659748 27 C 4.398059 4.502545 5.182017 11.509323 4.788067 28 C 5.483846 5.080344 6.531504 12.822280 5.635613 29 C 6.176452 5.530722 7.208146 13.915486 6.306660 30 C 5.916747 5.429097 6.690577 13.790398 6.209215 31 C 4.909436 4.874145 5.366031 12.572107 5.435009 32 H 2.101052 2.151162 6.370087 9.682597 1.081941 33 H 3.232416 2.149299 6.169750 12.299370 3.147101 34 H 3.261643 5.056526 1.907530 8.163362 4.409267 35 H 5.086754 6.131427 3.322087 10.947835 6.144542 36 H 6.908181 8.932334 3.350784 7.717403 8.207324 37 H 6.921442 9.124473 4.073540 5.635896 8.124774 38 H 8.109787 10.340650 5.835955 3.493170 9.151521 39 H 6.645555 8.712930 4.891966 3.494528 7.514850 40 H 5.142511 7.241850 2.525473 5.647407 6.240724 41 H 4.189397 4.576463 4.923848 10.699620 4.596008 42 H 7.124363 6.257621 8.281163 14.916470 7.132388 43 H 6.713662 6.094983 7.452702 14.704884 6.976480 44 H 3.262708 3.955245 4.086049 10.978985 4.118073 45 H 2.525013 4.187243 2.767006 9.223773 3.752450 46 H 5.647717 6.984997 2.990158 9.638253 6.683353 47 H 6.642695 7.932484 3.470412 10.546365 7.752714 48 H 6.086790 6.954806 4.179247 11.326964 6.993732 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392791 1.554162 0.000000 14 C 4.798797 2.543869 1.566113 0.000000 15 C 5.901005 3.918883 2.564157 1.534454 0.000000 16 C 5.454475 2.969525 2.522589 1.504339 2.481252 17 C 7.214483 4.789553 4.817745 3.915583 4.672558 18 C 6.680887 4.387783 4.270167 3.670775 4.346706 19 C 10.393950 8.972061 8.928116 8.919972 9.263385 20 C 7.399994 5.369002 5.282848 4.933551 5.478302 21 C 8.386612 6.411867 6.528368 6.146311 6.769079 22 C 9.268709 7.491994 7.594966 7.344612 7.885202 23 C 9.275063 7.683406 7.629076 7.543388 7.934277 24 C 8.392748 6.839700 6.597976 6.599053 6.872935 25 C 7.414292 5.641197 5.342755 5.237077 5.562505 26 C 3.319164 2.518453 1.525002 2.538019 2.997950 27 C 3.751909 3.587975 2.534604 3.622779 3.664330 28 C 4.416137 4.729767 3.809702 4.770121 4.655326 29 C 4.715270 5.090069 4.354538 5.125934 5.093482 30 C 4.372315 4.400176 3.851720 4.424446 4.634198 31 C 3.676385 3.114031 2.564716 3.127938 3.614974 32 H 3.132196 4.460723 5.220261 6.637592 7.643312 33 H 1.081055 2.858750 3.601247 4.874323 5.925285 34 H 4.413561 2.665743 1.923669 2.470586 3.066012 35 H 4.906283 2.736235 2.168904 1.093369 2.154248 36 H 8.131656 5.747476 5.877038 4.951741 5.671681 37 H 8.625505 6.564884 6.820698 6.312893 7.046801 38 H 10.103821 8.352750 8.556519 8.275332 8.863589 39 H 8.645601 7.296876 6.939119 7.074754 7.214815 40 H 6.868862 5.155139 4.627115 4.613647 4.791233 41 H 4.046722 3.828657 2.726203 3.862674 3.817613 42 H 5.547966 6.138368 5.438428 6.176510 6.056797 43 H 5.013801 5.081044 4.701132 5.099704 5.346588 44 H 2.717327 1.091099 2.189647 2.811381 4.223506 45 H 3.299563 1.091280 2.177376 2.732849 4.178950 46 H 6.091057 4.227281 2.788535 2.170420 1.092464 47 H 6.849703 4.710597 3.515007 2.171285 1.092981 48 H 5.882899 4.241254 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327709 5.206822 4.270279 1.429010 2.800917 24 C 5.545464 4.944574 3.764667 2.452433 2.425319 25 C 4.161918 3.764109 2.486908 3.718390 1.402643 26 C 3.865294 6.247917 5.756190 10.290607 6.763102 27 C 4.872064 7.236187 6.550399 10.519820 7.365670 28 C 6.126853 8.529533 7.903411 11.853930 8.745431 29 C 6.579276 8.992559 8.553450 12.907458 9.546683 30 C 5.875430 8.224401 7.967953 12.731054 9.097490 31 C 4.534315 6.862765 6.616150 11.491819 7.770047 32 H 6.777148 7.955817 7.073292 8.927413 7.172796 33 H 5.731591 7.623505 7.225559 11.306803 8.092716 34 H 2.423631 4.173432 3.158320 7.100102 3.772273 35 H 2.119431 4.264629 4.333166 9.802866 5.702963 36 H 3.491733 1.080602 2.216018 6.607623 2.940727 37 H 4.829014 2.741457 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187454 5.883540 4.634032 2.675956 3.408612 40 H 3.784445 4.035255 2.687819 4.592466 2.152602 41 H 4.888080 7.130899 6.269365 9.753099 6.897774 42 H 7.643366 10.059192 9.629703 13.924452 10.616717 43 H 6.521785 8.787391 8.671919 13.627370 9.876298 44 H 3.380022 5.139818 5.009007 9.885450 6.130856 45 H 2.556541 3.927150 3.540184 8.132903 4.485790 46 H 2.766994 4.796208 4.187645 8.573821 5.083995 47 H 2.690436 4.482117 4.395359 9.435815 5.582034 48 H 3.436360 5.706862 5.403216 10.241553 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036469 9.077447 9.031276 7.922575 6.712400 27 C 8.698273 9.605497 9.359306 8.137017 7.052986 28 C 10.081524 10.988724 10.717734 9.473266 8.413858 29 C 10.846822 11.853700 11.708775 10.518616 9.377776 30 C 10.332345 11.439374 11.457458 10.361852 9.131784 31 C 8.978978 10.110005 10.189891 9.146959 7.885060 32 H 7.948452 8.400366 8.132944 7.369582 6.859095 33 H 9.105667 10.072778 10.137531 9.239082 8.180535 34 H 5.103334 5.998936 5.846435 4.729982 3.535836 35 H 6.804413 8.074363 8.403207 7.546284 6.171292 36 H 2.932194 4.252798 5.275702 5.288971 4.291937 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247786 9.040381 8.663093 7.389039 6.406332 42 H 11.923892 12.919668 12.745671 11.534806 10.415959 43 H 11.065108 12.224335 12.325169 11.275118 10.012334 44 H 7.095338 8.254075 8.567403 7.791204 6.554833 45 H 5.426127 6.526793 6.825764 6.107360 4.917498 46 H 6.440755 7.428334 7.307563 6.150634 4.920066 47 H 6.779495 7.936267 8.091762 7.127048 5.814701 48 H 7.831983 8.935017 8.935036 7.822231 6.540015 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627971 5.616668 6.436676 7.198432 7.207979 33 H 3.174173 3.707457 4.121331 4.109448 3.623710 34 H 3.195862 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302187 8.312496 9.600775 10.033371 9.220645 37 H 8.340740 9.143961 10.514580 11.166450 10.527483 38 H 10.055764 10.629480 12.015072 12.850781 12.390345 39 H 8.144756 8.174174 9.455714 10.593245 10.578479 40 H 5.893517 6.117448 7.455322 8.467924 8.313860 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745626 3.996891 4.937645 4.995529 4.059899 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324188 3.653438 4.731992 5.436516 5.219840 47 H 4.007346 4.726431 5.637065 5.957007 5.402467 48 H 2.666409 3.192198 3.926367 4.232197 3.842986 31 32 33 34 35 31 C 0.000000 32 H 6.472041 0.000000 33 H 3.117170 4.163172 0.000000 34 H 4.434974 5.040324 4.990454 0.000000 35 H 2.835357 7.123707 4.775675 3.474752 0.000000 36 H 7.860921 8.760491 8.544679 5.216188 5.207826 37 H 9.150396 8.403797 9.278454 5.631674 6.818141 38 H 11.044745 9.155404 10.910892 7.022416 8.942667 39 H 9.441241 7.423584 9.517852 5.019226 8.084090 40 H 7.126871 6.494817 7.597414 2.752259 5.630492 41 H 3.369651 5.280825 4.269643 3.172575 4.523808 42 H 3.390748 7.979685 4.876532 6.933496 6.066637 43 H 2.136503 7.996103 4.120420 6.556914 4.579107 44 H 2.813043 5.156232 2.674040 3.644857 2.556622 45 H 4.109390 4.602900 3.785350 2.558476 3.022906 46 H 4.246923 7.426672 6.270259 2.646016 3.063027 47 H 4.426129 8.601578 6.839902 3.874280 2.512201 48 H 3.062288 7.887490 5.749386 3.741839 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312231 0.000000 38 H 4.712221 2.456521 0.000000 39 H 6.302906 4.960175 4.306913 0.000000 40 H 4.764140 4.301286 4.959125 2.472275 0.000000 41 H 8.207931 8.804193 10.086089 7.324587 5.426034 42 H 11.096123 12.249501 13.922130 11.567825 9.485766 43 H 9.734635 11.177287 13.144216 11.543759 9.235815 44 H 6.030726 7.107277 9.061357 8.306330 6.113531 45 H 4.832533 5.528676 7.345073 6.678593 4.606685 46 H 5.807128 6.876377 8.453263 6.377324 4.041507 47 H 5.372226 6.965040 8.864994 7.545716 5.158372 48 H 6.703008 8.111959 9.924060 8.087239 5.702671 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538488 0.000000 45 H 4.566542 7.201887 6.089710 1.771813 0.000000 46 H 3.494525 6.390639 6.054389 4.766712 4.410453 47 H 4.896116 6.870055 5.981435 4.905118 4.824664 48 H 3.557316 5.128278 4.538819 4.413942 4.738974 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722072 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1691710222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.11D-15 for 931. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3110 758. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000060 0.000000648 0.000000413 2 9 0.000000369 0.000001071 0.000000680 3 9 -0.000000411 0.000000333 -0.000000134 4 8 -0.000000063 -0.000000101 -0.000000195 5 7 0.000000573 -0.000000296 0.000000441 6 7 0.000000675 -0.000000475 0.000000130 7 7 0.000001264 -0.000000561 0.000000510 8 7 -0.000000110 -0.000000092 -0.000000266 9 7 -0.000000457 -0.000002031 -0.000001181 10 6 0.000000975 -0.000000676 0.000000162 11 6 0.000000815 -0.000000195 0.000000514 12 6 0.000000540 0.000000280 0.000000311 13 6 -0.000000012 0.000000391 0.000000140 14 6 -0.000000216 0.000000501 0.000000116 15 6 -0.000000622 0.000000920 0.000000008 16 6 -0.000000161 0.000000585 0.000000255 17 6 -0.000000163 0.000000274 0.000000058 18 6 -0.000000121 0.000000135 -0.000000064 19 6 -0.000000359 -0.000001689 -0.000000969 20 6 -0.000000171 -0.000000512 -0.000000401 21 6 -0.000000058 -0.000000626 -0.000000244 22 6 -0.000000092 -0.000001101 -0.000000535 23 6 -0.000000276 -0.000001326 -0.000000733 24 6 -0.000000444 -0.000001104 -0.000000704 25 6 -0.000000419 -0.000000729 -0.000000597 26 6 -0.000000070 0.000000548 0.000000232 27 6 -0.000000200 0.000000321 0.000000057 28 6 -0.000000304 0.000000577 0.000000051 29 6 -0.000000076 0.000000899 0.000000332 30 6 0.000000091 0.000001078 0.000000586 31 6 0.000000068 0.000000909 0.000000452 32 1 0.000000997 -0.000001133 0.000000111 33 1 0.000000876 0.000000232 0.000000575 34 1 -0.000000122 -0.000000240 -0.000000038 35 1 -0.000000049 0.000000936 0.000000373 36 1 -0.000000014 0.000000237 0.000000112 37 1 0.000000114 -0.000000492 -0.000000115 38 1 -0.000000004 -0.000001181 -0.000000505 39 1 -0.000000609 -0.000001312 -0.000000963 40 1 -0.000000490 -0.000000585 -0.000000590 41 1 -0.000000333 0.000000044 -0.000000161 42 1 -0.000000149 0.000001043 0.000000369 43 1 0.000000202 0.000001384 0.000000724 44 1 0.000000626 0.000000487 0.000000606 45 1 0.000000530 0.000000045 0.000000321 46 1 -0.000000768 0.000000538 -0.000000231 47 1 -0.000000765 0.000001045 -0.000000019 48 1 -0.000000669 0.000000995 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002031 RMS 0.000000607 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 0.000000050 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= -4.00D-11 DEPred=-2.22D-11 R= 1.81D+00 Trust test= 1.81D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00192 0.00258 0.00307 0.00395 0.00539 Eigenvalues --- 0.00797 0.00939 0.01193 0.01377 0.01619 Eigenvalues --- 0.01795 0.01895 0.02043 0.02067 0.02078 Eigenvalues --- 0.02128 0.02138 0.02173 0.02178 0.02183 Eigenvalues --- 0.02187 0.02202 0.02208 0.02212 0.02228 Eigenvalues --- 0.02236 0.02253 0.02261 0.02294 0.02406 Eigenvalues --- 0.02484 0.02495 0.03083 0.04587 0.04629 Eigenvalues --- 0.04853 0.05072 0.05411 0.05538 0.05587 Eigenvalues --- 0.05724 0.05955 0.06498 0.06630 0.07059 Eigenvalues --- 0.07449 0.08499 0.08539 0.09763 0.12626 Eigenvalues --- 0.14928 0.15515 0.15783 0.15896 0.15954 Eigenvalues --- 0.15998 0.15999 0.16000 0.16003 0.16012 Eigenvalues --- 0.16019 0.16061 0.16133 0.16872 0.18342 Eigenvalues --- 0.18850 0.19459 0.20623 0.22018 0.22070 Eigenvalues --- 0.22549 0.22906 0.23297 0.23378 0.23896 Eigenvalues --- 0.24177 0.24446 0.24705 0.24927 0.24980 Eigenvalues --- 0.25069 0.25281 0.25797 0.25964 0.27080 Eigenvalues --- 0.27666 0.28944 0.29367 0.29465 0.30882 Eigenvalues --- 0.32106 0.33499 0.34401 0.34472 0.34546 Eigenvalues --- 0.34624 0.34739 0.34809 0.34844 0.35326 Eigenvalues --- 0.35414 0.35456 0.35488 0.35493 0.35501 Eigenvalues --- 0.35677 0.35873 0.35965 0.36377 0.36761 Eigenvalues --- 0.39737 0.40066 0.40838 0.41689 0.42316 Eigenvalues --- 0.42865 0.44040 0.45367 0.45701 0.46582 Eigenvalues --- 0.46755 0.46812 0.47358 0.47514 0.47740 Eigenvalues --- 0.47968 0.48013 0.49074 0.51359 0.52130 Eigenvalues --- 0.52648 0.53805 0.54867 0.56572 0.59225 Eigenvalues --- 0.62702 0.67716 1.25859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.94700786D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91960508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85603 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.258451D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979385 6.699119 2 9 0 -1.993586 10.817065 2.790059 3 9 0 2.391068 9.345632 -0.041706 4 8 0 1.083793 8.428314 4.480285 5 7 0 1.110962 11.214345 5.090828 6 7 0 2.125212 10.941050 5.939624 7 7 0 2.681806 12.650502 4.565854 8 7 0 -0.489285 7.380117 6.492281 9 7 0 3.766241 4.199939 11.972468 10 6 0 3.039721 11.827058 5.584922 11 6 0 1.460339 12.231165 4.281554 12 6 0 -0.109730 10.439023 5.114063 13 6 0 -0.053229 9.196323 4.182439 14 6 0 -1.352502 8.344425 4.379587 15 6 0 -1.369614 7.119281 3.455856 16 6 0 -1.475250 7.895618 5.810161 17 6 0 -2.183640 7.277649 8.054228 18 6 0 -0.864004 7.030443 7.772139 19 6 0 2.981168 4.681994 11.262303 20 6 0 0.123672 6.433773 8.681940 21 6 0 -0.110557 6.363021 10.063670 22 6 0 0.820042 5.787195 10.912886 23 6 0 2.016356 5.273849 10.389998 24 6 0 2.265955 5.345833 9.012367 25 6 0 1.325542 5.921065 8.171991 26 6 0 0.071670 9.646019 2.730611 27 6 0 1.188202 9.284991 1.974452 28 6 0 1.302790 9.709717 0.659447 29 6 0 0.338847 10.493376 0.044090 30 6 0 -0.779694 10.860658 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997091 11.883996 6.085719 33 1 0 0.802752 12.631561 3.522645 34 1 0 0.898806 7.980888 5.329980 35 1 0 -2.210902 8.979289 4.143889 36 1 0 -2.733837 7.069988 8.960794 37 1 0 -1.020657 6.776425 10.485648 38 1 0 0.630863 5.739935 11.979856 39 1 0 3.190938 4.948835 8.607961 40 1 0 1.514063 5.969936 7.105436 41 1 0 1.960914 8.672300 2.421527 42 1 0 0.461925 10.806420 -0.986575 43 1 0 -1.566287 11.471868 0.357104 44 1 0 -0.941646 11.087928 4.835969 45 1 0 -0.251924 10.115146 6.146428 46 1 0 -0.489831 6.497036 3.635496 47 1 0 -2.264920 6.519248 3.637497 48 1 0 -1.371371 7.427254 2.407454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927244 0.000000 3 F 8.717677 5.423025 0.000000 4 O 4.639108 4.246558 4.795711 0.000000 5 N 5.446917 3.884532 5.610140 2.852275 0.000000 6 N 5.938298 5.186486 6.196156 3.086757 1.350499 7 N 7.632950 5.326746 5.677702 4.515290 2.192189 8 N 2.556056 5.270861 7.406258 2.760691 4.384765 9 N 9.349247 12.699551 13.141904 9.011520 10.178869 10 C 7.218615 5.845129 6.183621 4.073984 2.083185 11 C 6.596217 4.019183 5.280449 3.826613 1.345701 12 C 4.088703 3.015431 5.833648 2.422627 1.446290 13 C 4.036804 2.886263 4.882651 1.404054 2.500585 14 C 2.848712 3.008576 5.879163 2.439818 3.848501 15 C 3.715549 3.808705 5.597526 2.963482 5.059243 16 C 1.737248 4.233738 7.162073 2.932752 4.268476 17 C 1.714648 6.346263 9.526208 4.977270 5.927370 18 C 2.543235 6.358898 8.775635 4.072377 5.347425 19 C 8.188895 11.583013 12.242482 7.976886 9.179128 20 C 3.982879 7.642662 9.472170 4.749097 6.060090 21 C 4.699297 8.734399 10.829253 6.071745 7.053837 22 C 6.073851 9.959739 11.624701 6.958694 7.964606 23 C 6.764699 10.225749 11.204475 6.763507 8.011894 24 C 6.297188 9.316393 9.899004 5.607045 7.152056 25 C 4.981853 7.997038 8.962579 4.469165 6.128493 26 C 5.267919 2.374904 3.627062 2.359779 3.018344 27 C 6.424960 3.624395 2.348501 2.650282 3.666085 28 C 7.595378 4.078214 1.344813 4.035933 4.683785 29 C 7.843985 3.617370 2.352932 4.949672 5.156115 30 C 6.931677 2.343710 3.610208 4.799895 4.715293 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006220 6.920111 6.824070 4.796505 3.125377 33 H 6.777334 3.413002 5.101438 4.320109 2.136046 34 H 4.099660 4.781322 5.739719 0.977953 3.249224 35 H 2.845766 2.292924 6.231496 3.357343 4.114238 36 H 2.448639 7.257170 10.606046 6.041051 6.850898 37 H 4.423486 8.746167 11.360716 6.574331 7.303630 38 H 6.770153 10.822077 12.673488 7.979730 8.812398 39 H 7.122453 9.755173 9.735931 5.795217 7.480183 40 H 4.926382 7.377041 7.952741 3.622177 5.632492 41 H 6.561039 4.513746 2.589579 2.251079 3.782801 42 H 8.877448 4.504732 2.597744 5.994053 6.125560 43 H 7.374030 2.555509 4.510054 5.769469 5.444458 44 H 4.150933 2.316397 6.159082 3.361913 2.072229 45 H 3.497184 3.845944 6.772780 2.721318 2.044502 46 H 4.208558 4.651741 5.471370 2.630550 5.189754 47 H 3.463568 4.388964 6.572914 3.945719 5.962608 48 H 4.611334 3.467616 4.882059 3.365498 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452109 6.445455 0.000000 9 N 9.194061 11.289196 7.632528 0.000000 10 C 1.321798 1.358184 5.749128 9.975045 0.000000 11 C 2.203554 1.322366 5.676356 11.356405 2.087228 12 C 2.434862 3.603311 3.376455 10.049231 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295820 14 C 4.612014 5.903612 2.477602 10.051375 5.733515 15 C 5.743590 6.945538 3.172205 10.364953 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038068 8.044182 2.306734 7.760541 7.353781 18 C 5.252273 7.378217 1.378668 6.862484 6.559764 19 C 8.260712 10.412933 6.486680 1.163207 9.126227 20 C 5.642872 7.882508 2.462903 5.393135 6.868943 21 C 6.554752 8.806571 3.732659 4.832390 7.735576 22 C 7.280043 9.531839 4.877857 3.510297 8.354287 23 C 7.206584 9.422234 5.089872 2.592217 8.190273 24 C 6.384983 8.561693 4.252116 3.510859 7.372405 25 C 5.551863 7.754289 2.871211 4.833520 6.671738 26 C 4.023917 4.382675 4.427092 11.345553 4.659759 27 C 4.398080 4.502542 5.182015 11.509317 4.788081 28 C 5.483869 5.080346 6.531502 12.822273 5.635633 29 C 6.176474 5.530732 7.208144 13.915480 6.306683 30 C 5.916764 5.429111 6.690576 13.790394 6.209235 31 C 4.909449 4.874156 5.366030 12.572103 5.435024 32 H 2.101052 2.151162 6.370069 9.682553 1.081941 33 H 3.232416 2.149299 6.169745 12.299351 3.147101 34 H 3.261641 5.056508 1.907528 8.163357 4.409256 35 H 5.086753 6.131431 3.322087 10.947834 6.144543 36 H 6.908180 8.932346 3.350784 7.717407 8.207326 37 H 6.921483 9.124526 4.073547 5.635895 8.124819 38 H 8.109814 10.340683 5.835958 3.493170 9.151548 39 H 6.645483 8.712837 4.891960 3.494529 7.514757 40 H 5.142431 7.241758 2.525464 5.647407 6.240630 41 H 4.189419 4.576452 4.923845 10.699612 4.596019 42 H 7.124386 6.257633 8.281161 14.916464 7.132412 43 H 6.713677 6.095002 7.452701 14.704880 6.976500 44 H 3.262705 3.955250 4.086057 10.978989 4.118074 45 H 2.525008 4.187244 2.767009 9.223778 3.752447 46 H 5.647718 6.984983 2.990159 9.638252 6.683348 47 H 6.642694 7.932479 3.470413 10.546366 7.752711 48 H 6.086796 6.954801 4.179247 11.326964 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523879 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900997 3.918882 2.564155 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214497 4.789567 4.817750 3.915583 4.672552 18 C 6.680888 4.387791 4.270169 3.670775 4.346704 19 C 10.393929 8.972062 8.928114 8.919971 9.263384 20 C 7.399989 5.369008 5.282848 4.933551 5.478300 21 C 8.386638 6.411895 6.528382 6.146315 6.769074 22 C 9.268727 7.492017 7.594977 7.344615 7.885197 23 C 9.275047 7.683408 7.629075 7.543387 7.934276 24 C 8.392699 6.839681 6.597961 6.599049 6.872939 25 C 7.414246 5.641176 5.342738 5.237072 5.562510 26 C 3.319158 2.518453 1.525002 2.538018 2.997947 27 C 3.751896 3.587976 2.534604 3.622777 3.664325 28 C 4.416128 4.729768 3.809702 4.770119 4.655320 29 C 4.715269 5.090069 4.354538 5.125932 5.093476 30 C 4.372320 4.400175 3.851719 4.424445 4.634194 31 C 3.676390 3.114030 2.564716 3.127937 3.614971 32 H 3.132196 4.460723 5.220264 6.637589 7.643311 33 H 1.081055 2.858751 3.601234 4.874320 5.925273 34 H 4.413545 2.665745 1.923670 2.470587 3.066013 35 H 4.906288 2.736235 2.168904 1.093369 2.154248 36 H 8.131675 5.747492 5.877043 4.951741 5.671673 37 H 8.625561 6.564932 6.820723 6.312902 7.046793 38 H 10.103858 8.352785 8.556536 8.275337 8.863581 39 H 8.645525 7.296842 6.939093 7.074746 7.214822 40 H 6.868783 5.155095 4.627082 4.613637 4.791244 41 H 4.046703 3.828659 2.726203 3.862671 3.817607 42 H 5.547965 6.138367 5.438428 6.176508 6.056791 43 H 5.013811 5.081042 4.701132 5.099703 5.346584 44 H 2.717333 1.091099 2.189648 2.811386 4.223509 45 H 3.299566 1.091280 2.177376 2.732846 4.178948 46 H 6.091042 4.227280 2.788534 2.170420 1.092464 47 H 6.849698 4.710597 3.515006 2.171285 1.092981 48 H 5.882890 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610932 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028544 2.502848 3.717706 1.403228 22 C 5.979266 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944577 3.764667 2.452433 2.425319 25 C 4.161915 3.764113 2.486908 3.718390 1.402643 26 C 3.865293 6.247920 5.756191 10.290602 6.763102 27 C 4.872062 7.236188 6.550398 10.519814 7.365668 28 C 6.126852 8.529533 7.903410 11.853924 8.745428 29 C 6.579275 8.992560 8.553449 12.907452 9.546681 30 C 5.875430 8.224404 7.967953 12.731050 9.097490 31 C 4.534316 6.862769 6.616151 11.491815 7.770047 32 H 6.777139 7.955809 7.073276 8.927371 7.172773 33 H 5.731594 7.623526 7.225565 11.306786 8.092716 34 H 2.423631 4.173434 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333167 9.802865 5.702963 36 H 3.491732 1.080602 2.216019 6.607627 2.940729 37 H 4.829019 2.741452 2.729871 4.583060 2.163392 38 H 6.866427 5.069176 4.648109 2.675454 3.408065 39 H 6.187449 5.883544 4.634031 2.675956 3.408612 40 H 3.784440 4.035261 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269363 9.753092 6.897770 42 H 7.643365 10.059192 9.629702 13.924446 10.616715 43 H 6.521785 8.787395 8.671920 13.627366 9.876298 44 H 3.380033 5.139841 5.009022 9.885455 6.130869 45 H 2.556542 3.927164 3.540194 8.132909 4.485800 46 H 2.766993 4.796200 4.187642 8.573821 5.083993 47 H 2.690435 4.482107 4.395355 9.435815 5.582032 48 H 3.436360 5.706857 5.403215 10.241553 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036482 9.077456 9.031273 7.922559 6.712384 27 C 8.698283 9.605504 9.359301 8.137000 7.052968 28 C 10.081534 10.988732 10.717729 9.473248 8.413841 29 C 10.846832 11.853709 11.708771 10.518599 9.377759 30 C 10.332357 11.439384 11.457455 10.361837 9.131769 31 C 8.978991 10.110016 10.189889 9.146944 7.885045 32 H 7.948461 8.400367 8.132907 7.369509 6.859027 33 H 9.105698 10.072800 10.137519 9.239039 8.180494 34 H 5.103345 5.998944 5.846431 4.729966 3.535817 35 H 6.804419 8.074367 8.403206 7.546279 6.171286 36 H 2.932190 4.252796 5.275706 5.288978 4.291944 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084641 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247795 9.040387 8.663087 7.389019 6.406312 42 H 11.923902 12.919676 12.745666 11.534790 10.415943 43 H 11.065121 12.224345 12.325167 11.275104 10.012320 44 H 7.095372 8.254104 8.567411 7.791191 6.554819 45 H 5.426160 6.526821 6.825771 6.107345 4.917481 46 H 6.440748 7.428327 7.307562 6.150640 4.920072 47 H 6.779483 7.936257 8.091762 7.127058 5.814712 48 H 7.831979 8.935013 8.935035 7.822233 6.540018 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446002 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627985 5.616689 6.436704 7.198462 7.208004 33 H 3.174154 3.707425 4.121299 4.109426 3.623702 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043985 5.002089 5.059845 4.106761 36 H 7.302190 8.312496 9.600775 10.033373 9.220648 37 H 8.340764 9.143982 10.514601 11.166472 10.527508 38 H 10.055781 10.629494 12.015086 12.850797 12.390362 39 H 8.144729 8.174145 9.455684 10.593217 10.578453 40 H 5.893486 6.117415 7.455291 8.467895 8.313832 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995524 4.059893 45 H 3.463033 4.490935 5.717382 6.142523 5.438010 46 H 3.324184 3.653430 4.731985 5.436510 5.219835 47 H 4.007343 4.726426 5.637059 5.957002 5.402463 48 H 2.666405 3.192192 3.926360 4.232191 3.842981 31 32 33 34 35 31 C 0.000000 32 H 6.472058 0.000000 33 H 3.117165 4.163173 0.000000 34 H 4.434974 5.040314 4.990436 0.000000 35 H 2.835357 7.123707 4.775682 3.474753 0.000000 36 H 7.860926 8.760486 8.544707 5.216191 5.207827 37 H 9.150421 8.403836 9.278515 5.631694 6.818152 38 H 11.044762 9.155426 10.910933 7.022429 8.942674 39 H 9.441216 7.423479 9.517781 5.019200 8.084082 40 H 7.126843 6.494717 7.597341 2.752219 5.630482 41 H 3.369651 5.280843 4.269607 3.172574 4.523807 42 H 3.390748 7.979718 4.876511 6.933496 6.066636 43 H 2.136503 7.996127 4.120422 6.556915 4.579107 44 H 2.813038 5.156231 2.674051 3.644861 2.556627 45 H 4.109386 4.602895 3.785356 2.558481 3.022900 46 H 4.246919 7.426668 6.270239 2.646017 3.063027 47 H 4.426126 8.601575 6.839895 3.874281 2.512201 48 H 3.062284 7.887494 5.749371 3.741841 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312216 0.000000 38 H 4.712216 2.456519 0.000000 39 H 6.302915 4.960174 4.306913 0.000000 40 H 4.764150 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804213 10.086102 7.324556 5.425998 42 H 11.096124 12.249523 13.922145 11.567797 9.485737 43 H 9.734639 11.177312 13.144234 11.543734 9.235789 44 H 6.030752 7.107332 9.061398 8.306301 6.113495 45 H 4.832549 5.528729 7.345112 6.678564 4.606645 46 H 5.807120 6.876367 8.453254 6.377334 4.041523 47 H 5.372214 6.965020 8.864978 7.545733 5.158396 48 H 6.703001 8.111954 9.924055 8.087243 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995938 4.538482 0.000000 45 H 4.566546 7.201886 6.089705 1.771813 0.000000 46 H 3.494517 6.390632 6.054385 4.766714 4.410454 47 H 4.896110 6.870049 5.981431 4.905123 4.824663 48 H 3.557311 5.128272 4.538814 4.413942 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293475 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1694784081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000025 -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 1109. 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 3.55D-15 for 2054. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3330 1969. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000066 0.000000750 0.000000287 2 9 0.000000288 0.000001107 0.000000628 3 9 -0.000000435 0.000000360 -0.000000124 4 8 -0.000000162 0.000000023 -0.000000220 5 7 0.000000849 0.000000036 0.000000269 6 7 0.000000800 -0.000000683 0.000000310 7 7 0.000000852 -0.000000444 0.000000209 8 7 -0.000000286 0.000000228 0.000000035 9 7 -0.000000404 -0.000002061 -0.000001134 10 6 0.000000830 -0.000000935 0.000000304 11 6 0.000000878 -0.000000073 0.000000515 12 6 0.000000541 0.000000045 0.000000374 13 6 0.000000111 0.000000409 0.000000171 14 6 -0.000000178 0.000000630 0.000000221 15 6 -0.000000651 0.000000757 -0.000000031 16 6 -0.000000113 0.000000309 0.000000006 17 6 0.000000083 0.000000342 0.000000040 18 6 -0.000000134 -0.000000298 -0.000000044 19 6 -0.000000331 -0.000001736 -0.000000933 20 6 -0.000000211 -0.000000432 -0.000000305 21 6 -0.000000037 -0.000000658 -0.000000410 22 6 -0.000000064 -0.000001021 -0.000000527 23 6 -0.000000379 -0.000001262 -0.000000749 24 6 -0.000000504 -0.000001140 -0.000000845 25 6 -0.000000364 -0.000000736 -0.000000502 26 6 0.000000066 0.000000495 0.000000228 27 6 -0.000000198 0.000000354 0.000000000 28 6 -0.000000278 0.000000517 0.000000145 29 6 -0.000000100 0.000000913 0.000000310 30 6 0.000000077 0.000001103 0.000000510 31 6 0.000000112 0.000000949 0.000000464 32 1 0.000001052 -0.000001114 0.000000133 33 1 0.000000958 0.000000179 0.000000700 34 1 -0.000000252 -0.000000106 -0.000000100 35 1 -0.000000017 0.000000951 0.000000399 36 1 0.000000048 0.000000279 0.000000158 37 1 0.000000127 -0.000000446 -0.000000127 38 1 0.000000030 -0.000001173 -0.000000499 39 1 -0.000000620 -0.000001343 -0.000000930 40 1 -0.000000528 -0.000000637 -0.000000553 41 1 -0.000000338 0.000000070 -0.000000174 42 1 -0.000000145 0.000001047 0.000000370 43 1 0.000000197 0.000001390 0.000000725 44 1 0.000000656 0.000000436 0.000000575 45 1 0.000000519 0.000000081 0.000000366 46 1 -0.000000798 0.000000546 -0.000000248 47 1 -0.000000795 0.000001009 -0.000000032 48 1 -0.000000685 0.000000985 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000607 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 0.000000048 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 33 DE= 4.00D-11 DEPred=-1.26D-11 R=-3.18D+00 Trust test=-3.18D+00 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00190 0.00266 0.00304 0.00396 0.00509 Eigenvalues --- 0.00802 0.00944 0.01225 0.01355 0.01622 Eigenvalues --- 0.01795 0.01900 0.02044 0.02067 0.02077 Eigenvalues --- 0.02128 0.02139 0.02173 0.02179 0.02184 Eigenvalues --- 0.02186 0.02202 0.02208 0.02212 0.02229 Eigenvalues --- 0.02236 0.02253 0.02261 0.02294 0.02406 Eigenvalues --- 0.02484 0.02494 0.03091 0.04602 0.04627 Eigenvalues --- 0.04885 0.05078 0.05402 0.05538 0.05587 Eigenvalues --- 0.05711 0.05968 0.06507 0.06636 0.07052 Eigenvalues --- 0.07451 0.08493 0.08540 0.09772 0.12618 Eigenvalues --- 0.14892 0.15522 0.15795 0.15909 0.15957 Eigenvalues --- 0.15998 0.15999 0.16000 0.16003 0.16012 Eigenvalues --- 0.16020 0.16064 0.16132 0.16864 0.18404 Eigenvalues --- 0.18921 0.19464 0.20666 0.22028 0.22107 Eigenvalues --- 0.22586 0.22903 0.23273 0.23359 0.23882 Eigenvalues --- 0.24156 0.24487 0.24707 0.24924 0.24979 Eigenvalues --- 0.25071 0.25247 0.25798 0.25979 0.27075 Eigenvalues --- 0.27631 0.28913 0.29358 0.29461 0.30876 Eigenvalues --- 0.32116 0.33501 0.34424 0.34474 0.34545 Eigenvalues --- 0.34641 0.34742 0.34813 0.34861 0.35327 Eigenvalues --- 0.35414 0.35457 0.35487 0.35493 0.35501 Eigenvalues --- 0.35678 0.35866 0.35966 0.36381 0.36779 Eigenvalues --- 0.39731 0.40100 0.40862 0.41692 0.42320 Eigenvalues --- 0.42874 0.44067 0.45364 0.45676 0.46577 Eigenvalues --- 0.46785 0.46815 0.47390 0.47515 0.47743 Eigenvalues --- 0.47977 0.48022 0.49072 0.51424 0.52170 Eigenvalues --- 0.52555 0.53772 0.54842 0.56461 0.59237 Eigenvalues --- 0.62638 0.67758 1.25854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.70744828D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90168998D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 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0.00000 0.00000 0.00000 3.13969 D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11695 -0.00000 0.00000 0.00000 0.00000 -3.11695 D88 0.01525 0.00000 0.00000 0.00000 0.00000 0.01525 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D94 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D95 -0.00368 0.00000 0.00000 0.00000 0.00000 -0.00368 D96 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13291 0.00000 0.00000 -0.00000 -0.00000 -3.13291 D99 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D100 0.00489 0.00000 0.00000 -0.00000 -0.00000 0.00489 D101 -3.12897 0.00000 0.00000 0.00000 0.00000 -3.12897 D102 0.01324 0.00000 0.00000 0.00000 0.00000 0.01324 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000149 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.153473D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979389 6.699118 2 9 0 -1.993586 10.817059 2.790058 3 9 0 2.391081 9.345648 -0.041699 4 8 0 1.083796 8.428310 4.480284 5 7 0 1.110954 11.214348 5.090828 6 7 0 2.125217 10.941051 5.939607 7 7 0 2.681776 12.650529 4.565855 8 7 0 -0.489283 7.380108 6.492277 9 7 0 3.766232 4.199926 11.972471 10 6 0 3.039713 11.827073 5.584907 11 6 0 1.460310 12.231184 4.281565 12 6 0 -0.109732 10.439015 5.114066 13 6 0 -0.053226 9.196318 4.182438 14 6 0 -1.352498 8.344418 4.379583 15 6 0 -1.369606 7.119274 3.455852 16 6 0 -1.475248 7.895610 5.810157 17 6 0 -2.183635 7.277656 8.054229 18 6 0 -0.864002 7.030441 7.772138 19 6 0 2.981161 4.681984 11.262306 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110539 6.363057 10.063674 22 6 0 0.820058 5.787229 10.912891 23 6 0 2.016352 5.273841 10.390000 24 6 0 2.265935 5.345787 9.012364 25 6 0 1.325524 5.921022 8.171987 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188209 9.284997 1.974455 28 6 0 1.302800 9.709727 0.659452 29 6 0 0.338855 10.493384 0.044094 30 6 0 -0.779689 10.860660 0.785681 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997089 11.884013 6.085692 33 1 0 0.802710 12.631584 3.522670 34 1 0 0.898809 7.980883 5.329978 35 1 0 -2.210899 8.979280 4.143885 36 1 0 -2.733830 7.070001 8.960798 37 1 0 -1.020624 6.776494 10.485654 38 1 0 0.630892 5.739999 11.979865 39 1 0 3.190902 4.948756 8.607955 40 1 0 1.514032 5.969864 7.105427 41 1 0 1.960923 8.672308 2.421530 42 1 0 0.461935 10.806432 -0.986570 43 1 0 -1.566283 11.471869 0.357106 44 1 0 -0.941653 11.087915 4.835978 45 1 0 -0.251919 10.115135 6.146431 46 1 0 -0.489822 6.497029 3.635493 47 1 0 -2.264912 6.519239 3.637491 48 1 0 -1.371362 7.427247 2.407450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927238 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795710 0.000000 5 N 5.446906 3.884527 5.610134 2.852281 0.000000 6 N 5.938299 5.186480 6.196129 3.086753 1.350499 7 N 7.632938 5.326733 5.677702 4.515306 2.192189 8 N 2.556056 5.270862 7.406260 2.760692 4.384771 9 N 9.349247 12.699554 13.141910 9.011524 10.178882 10 C 7.218612 5.845119 6.183599 4.073989 2.083184 11 C 6.596200 4.019172 5.280461 3.826631 1.345701 12 C 4.088690 3.015434 5.833647 2.422627 1.446290 13 C 4.036800 2.886264 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715556 3.808706 5.597533 2.963481 5.059245 16 C 1.737249 4.233737 7.162075 2.932752 4.268477 17 C 1.714649 6.346258 9.526209 4.977268 5.927362 18 C 2.543235 6.358896 8.775636 4.072377 5.347425 19 C 8.188894 11.583015 12.242487 7.976890 9.179140 20 C 3.982879 7.642661 9.472172 4.749098 6.060094 21 C 4.699298 8.734386 10.829244 6.071734 7.053813 22 C 6.073851 9.959729 11.624694 6.958686 7.964589 23 C 6.764699 10.225751 11.204480 6.763510 8.011903 24 C 6.297186 9.316406 9.899020 5.607062 7.152093 25 C 4.981852 7.997051 8.962595 4.469183 6.128530 26 C 5.267916 2.374904 3.627062 2.359779 3.018340 27 C 6.424959 3.624395 2.348501 2.650282 3.666080 28 C 7.595378 4.078214 1.344813 4.035932 4.683779 29 C 7.843983 3.617370 2.352932 4.949672 5.156108 30 C 6.931674 2.343710 3.610207 4.799895 4.715285 31 C 5.611304 1.354449 4.068829 3.688062 3.682867 32 H 8.006222 6.920100 6.824037 4.796508 3.125377 33 H 6.777309 3.412989 5.101473 4.320132 2.136046 34 H 4.099658 4.781322 5.739719 0.977953 3.249230 35 H 2.845764 2.292924 6.231497 3.357343 4.114236 36 H 2.448640 7.257164 10.606047 6.041049 6.850887 37 H 4.423487 8.746143 11.360697 6.574309 7.303583 38 H 6.770153 10.822059 12.673475 7.979715 8.812366 39 H 7.122451 9.755194 9.735958 5.795244 7.480241 40 H 4.926380 7.377066 7.952770 3.622215 5.632557 41 H 6.561040 4.513747 2.589579 2.251079 3.782799 42 H 8.877447 4.504732 2.597744 5.994052 6.125551 43 H 7.374026 2.555508 4.510054 5.769469 5.444450 44 H 4.150910 2.316401 6.159086 3.361913 2.072228 45 H 3.497175 3.845951 6.772777 2.721315 2.044502 46 H 4.208565 4.651744 5.471377 2.630550 5.189757 47 H 3.463579 4.388965 6.572921 3.945719 5.962609 48 H 4.611340 3.467618 4.882066 3.365497 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452120 6.445467 0.000000 9 N 9.194082 11.289229 7.632529 0.000000 10 C 1.321798 1.358184 5.749141 9.975078 0.000000 11 C 2.203554 1.322365 5.676364 11.356427 2.087228 12 C 2.434862 3.603310 3.376453 10.049231 3.473816 13 C 3.298083 4.422535 2.970542 10.011834 4.295819 14 C 4.612015 5.903614 2.477602 10.051376 5.733516 15 C 5.743588 6.945544 3.172205 10.364952 6.792521 16 C 4.717500 6.437265 1.305051 8.894117 5.990993 17 C 6.038071 8.044175 2.306733 7.760539 7.353782 18 C 5.252282 7.378223 1.378668 6.862484 6.559775 19 C 8.260731 10.412963 6.486681 1.163207 9.126258 20 C 5.642884 7.882520 2.462903 5.393134 6.868960 21 C 6.554736 8.806551 3.732655 4.832391 7.735562 22 C 7.280033 9.531828 4.877855 3.510297 8.354280 23 C 7.206602 9.422259 5.089873 2.592218 8.190301 24 C 6.385030 8.561753 4.252119 3.510859 7.372466 25 C 5.551911 7.754345 2.871216 4.833520 6.671796 26 C 4.023903 4.382673 4.427093 11.345557 4.659748 27 C 4.398060 4.502544 5.182017 11.509322 4.788066 28 C 5.483846 5.080342 6.531503 12.822278 5.635612 29 C 6.176453 5.530721 7.208146 13.915485 6.306660 30 C 5.916747 5.429096 6.690577 13.790397 6.209215 31 C 4.909436 4.874145 5.366031 12.572106 5.435009 32 H 2.101052 2.151162 6.370086 9.682595 1.081941 33 H 3.232416 2.149299 6.169750 12.299369 3.147101 34 H 3.261644 5.056525 1.907529 8.163361 4.409267 35 H 5.086754 6.131427 3.322087 10.947835 6.144542 36 H 6.908181 8.932334 3.350784 7.717404 8.207324 37 H 6.921444 9.124476 4.073540 5.635896 8.124776 38 H 8.109788 10.340652 5.835955 3.493170 9.151523 39 H 6.645552 8.712926 4.891965 3.494528 7.514846 40 H 5.142508 7.241846 2.525473 5.647407 6.240720 41 H 4.189398 4.576461 4.923847 10.699618 4.596007 42 H 7.124364 6.257620 8.281163 14.916469 7.132388 43 H 6.713663 6.094983 7.452702 14.704883 6.976480 44 H 3.262708 3.955246 4.086049 10.978985 4.118073 45 H 2.525013 4.187243 2.767006 9.223773 3.752450 46 H 5.647716 6.984996 2.990158 9.638252 6.683352 47 H 6.642695 7.932484 3.470412 10.546365 7.752714 48 H 6.086790 6.954805 4.179246 11.326964 6.993732 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392791 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901005 3.918883 2.564156 1.534454 0.000000 16 C 5.454475 2.969526 2.522589 1.504339 2.481252 17 C 7.214484 4.789554 4.817745 3.915583 4.672558 18 C 6.680887 4.387784 4.270167 3.670775 4.346706 19 C 10.393949 8.972061 8.928116 8.919972 9.263384 20 C 7.399994 5.369002 5.282847 4.933551 5.478301 21 C 8.386613 6.411868 6.528368 6.146311 6.769079 22 C 9.268710 7.491995 7.594966 7.344612 7.885202 23 C 9.275062 7.683406 7.629076 7.543388 7.934276 24 C 8.392746 6.839699 6.597975 6.599053 6.872935 25 C 7.414290 5.641196 5.342754 5.237077 5.562505 26 C 3.319163 2.518453 1.525002 2.538019 2.997950 27 C 3.751908 3.587975 2.534604 3.622779 3.664330 28 C 4.416136 4.729767 3.809702 4.770121 4.655326 29 C 4.715269 5.090069 4.354538 5.125934 5.093481 30 C 4.372315 4.400176 3.851719 4.424446 4.634198 31 C 3.676385 3.114031 2.564716 3.127938 3.614974 32 H 3.132196 4.460723 5.220261 6.637592 7.643311 33 H 1.081055 2.858750 3.601246 4.874322 5.925283 34 H 4.413561 2.665743 1.923669 2.470586 3.066012 35 H 4.906283 2.736236 2.168904 1.093369 2.154248 36 H 8.131657 5.747477 5.877038 4.951741 5.671680 37 H 8.625508 6.564886 6.820699 6.312893 7.046801 38 H 10.103823 8.352752 8.556519 8.275332 8.863588 39 H 8.645597 7.296875 6.939117 7.074753 7.214814 40 H 6.868859 5.155137 4.627113 4.613646 4.791233 41 H 4.046720 3.828657 2.726203 3.862673 3.817612 42 H 5.547965 6.138368 5.438428 6.176510 6.056797 43 H 5.013801 5.081044 4.701132 5.099704 5.346587 44 H 2.717327 1.091099 2.189647 2.811381 4.223506 45 H 3.299563 1.091280 2.177376 2.732849 4.178950 46 H 6.091055 4.227280 2.788535 2.170420 1.092464 47 H 6.849703 4.710597 3.515007 2.171285 1.092981 48 H 5.882898 4.241254 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327709 5.206822 4.270279 1.429010 2.800917 24 C 5.545464 4.944574 3.764667 2.452433 2.425319 25 C 4.161918 3.764109 2.486908 3.718390 1.402643 26 C 3.865294 6.247917 5.756190 10.290606 6.763102 27 C 4.872064 7.236187 6.550398 10.519819 7.365669 28 C 6.126853 8.529533 7.903411 11.853928 8.745430 29 C 6.579276 8.992559 8.553449 12.907457 9.546682 30 C 5.875430 8.224401 7.967953 12.731053 9.097490 31 C 4.534316 6.862765 6.616150 11.491818 7.770047 32 H 6.777148 7.955816 7.073292 8.927411 7.172795 33 H 5.731591 7.623505 7.225560 11.306802 8.092716 34 H 2.423631 4.173432 3.158320 7.100101 3.772272 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829014 2.741457 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187453 5.883540 4.634031 2.675956 3.408612 40 H 3.784444 4.035256 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753097 6.897772 42 H 7.643366 10.059192 9.629702 13.924450 10.616716 43 H 6.521785 8.787392 8.671919 13.627369 9.876297 44 H 3.380023 5.139818 5.009008 9.885450 6.130857 45 H 2.556541 3.927150 3.540184 8.132903 4.485791 46 H 2.766994 4.796207 4.187645 8.573820 5.083994 47 H 2.690436 4.482117 4.395359 9.435814 5.582034 48 H 3.436360 5.706862 5.403216 10.241553 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036470 9.077447 9.031275 7.922574 6.712399 27 C 8.698273 9.605496 9.359305 8.137016 7.052984 28 C 10.081524 10.988724 10.717733 9.473264 8.413857 29 C 10.846822 11.853700 11.708774 10.518614 9.377774 30 C 10.332345 11.439374 11.457457 10.361851 9.131783 31 C 8.978978 10.110006 10.189890 9.146958 7.885059 32 H 7.948453 8.400366 8.132942 7.369579 6.859092 33 H 9.105669 10.072779 10.137531 9.239080 8.180533 34 H 5.103334 5.998936 5.846434 4.729981 3.535834 35 H 6.804414 8.074363 8.403207 7.546284 6.171291 36 H 2.932194 4.252798 5.275702 5.288971 4.291937 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247785 9.040380 8.663092 7.389037 6.406330 42 H 11.923892 12.919668 12.745670 11.534805 10.415958 43 H 11.065108 12.224335 12.325169 11.275117 10.012333 44 H 7.095340 8.254076 8.567404 7.791203 6.554832 45 H 5.426129 6.526795 6.825764 6.107359 4.917498 46 H 6.440755 7.428333 7.307562 6.150634 4.920066 47 H 6.779494 7.936266 8.091762 7.127048 5.814701 48 H 7.831982 8.935016 8.935035 7.822230 6.540015 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627971 5.616668 6.436676 7.198432 7.207980 33 H 3.174172 3.707455 4.121329 4.109446 3.623709 34 H 3.195862 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302187 8.312495 9.600775 10.033372 9.220645 37 H 8.340741 9.143961 10.514580 11.166450 10.527485 38 H 10.055764 10.629480 12.015072 12.850781 12.390346 39 H 8.144754 8.174172 9.455711 10.593242 10.578477 40 H 5.893515 6.117446 7.455320 8.467922 8.313858 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745626 3.996891 4.937645 4.995530 4.059899 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324188 3.653437 4.731991 5.436516 5.219839 47 H 4.007346 4.726431 5.637065 5.957007 5.402467 48 H 2.666409 3.192197 3.926366 4.232197 3.842986 31 32 33 34 35 31 C 0.000000 32 H 6.472041 0.000000 33 H 3.117169 4.163172 0.000000 34 H 4.434974 5.040324 4.990453 0.000000 35 H 2.835357 7.123707 4.775675 3.474752 0.000000 36 H 7.860921 8.760491 8.544680 5.216188 5.207826 37 H 9.150398 8.403799 9.278457 5.631675 6.818142 38 H 11.044745 9.155406 10.910894 7.022416 8.942668 39 H 9.441239 7.423579 9.517848 5.019224 8.084089 40 H 7.126869 6.494812 7.597411 2.752257 5.630491 41 H 3.369651 5.280824 4.269641 3.172574 4.523808 42 H 3.390748 7.979686 4.876530 6.933496 6.066637 43 H 2.136503 7.996103 4.120420 6.556914 4.579108 44 H 2.813043 5.156232 2.674041 3.644857 2.556623 45 H 4.109390 4.602899 3.785351 2.558476 3.022906 46 H 4.246923 7.426671 6.270257 2.646016 3.063027 47 H 4.426129 8.601578 6.839901 3.874280 2.512201 48 H 3.062288 7.887489 5.749385 3.741839 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312230 0.000000 38 H 4.712221 2.456521 0.000000 39 H 6.302906 4.960175 4.306913 0.000000 40 H 4.764140 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804193 10.086089 7.324584 5.426031 42 H 11.096123 12.249501 13.922130 11.567823 9.485764 43 H 9.734635 11.177288 13.144217 11.543757 9.235813 44 H 6.030727 7.107279 9.061359 8.306328 6.113529 45 H 4.832534 5.528678 7.345075 6.678592 4.606683 46 H 5.807128 6.876377 8.453262 6.377324 4.041507 47 H 5.372226 6.965039 8.864993 7.545716 5.158373 48 H 6.703008 8.111959 9.924059 8.087238 5.702671 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995945 4.538489 0.000000 45 H 4.566542 7.201887 6.089710 1.771813 0.000000 46 H 3.494524 6.390638 6.054389 4.766712 4.410453 47 H 4.896115 6.870055 5.981435 4.905118 4.824665 48 H 3.557316 5.128278 4.538819 4.413942 4.738974 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722072 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692469086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.33D-15 for 1128. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3524 3355. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1128. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 1110 586. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000061 0.000000657 0.000000391 2 9 0.000000377 0.000001070 0.000000687 3 9 -0.000000411 0.000000336 -0.000000132 4 8 -0.000000084 -0.000000128 -0.000000111 5 7 0.000000557 -0.000000309 0.000000466 6 7 0.000000684 -0.000000460 0.000000090 7 7 0.000001285 -0.000000530 0.000000521 8 7 -0.000000156 -0.000000089 -0.000000255 9 7 -0.000000456 -0.000002033 -0.000001179 10 6 0.000000973 -0.000000688 0.000000175 11 6 0.000000842 -0.000000216 0.000000521 12 6 0.000000529 0.000000252 0.000000327 13 6 -0.000000002 0.000000372 0.000000138 14 6 -0.000000206 0.000000553 0.000000135 15 6 -0.000000624 0.000000895 -0.000000006 16 6 -0.000000125 0.000000587 0.000000212 17 6 -0.000000155 0.000000250 0.000000085 18 6 -0.000000119 0.000000131 -0.000000058 19 6 -0.000000341 -0.000001703 -0.000000954 20 6 -0.000000172 -0.000000510 -0.000000368 21 6 -0.000000062 -0.000000631 -0.000000265 22 6 -0.000000107 -0.000001084 -0.000000522 23 6 -0.000000275 -0.000001327 -0.000000725 24 6 -0.000000437 -0.000001115 -0.000000731 25 6 -0.000000429 -0.000000720 -0.000000597 26 6 -0.000000078 0.000000552 0.000000199 27 6 -0.000000199 0.000000328 0.000000038 28 6 -0.000000300 0.000000566 0.000000066 29 6 -0.000000079 0.000000902 0.000000321 30 6 0.000000088 0.000001082 0.000000572 31 6 0.000000065 0.000000902 0.000000475 32 1 0.000000979 -0.000001128 0.000000098 33 1 0.000000872 0.000000238 0.000000569 34 1 -0.000000124 -0.000000199 -0.000000088 35 1 -0.000000040 0.000000942 0.000000371 36 1 -0.000000004 0.000000242 0.000000109 37 1 0.000000121 -0.000000488 -0.000000121 38 1 0.000000001 -0.000001182 -0.000000502 39 1 -0.000000605 -0.000001315 -0.000000959 40 1 -0.000000494 -0.000000587 -0.000000587 41 1 -0.000000336 0.000000053 -0.000000169 42 1 -0.000000148 0.000001045 0.000000367 43 1 0.000000201 0.000001387 0.000000723 44 1 0.000000624 0.000000488 0.000000593 45 1 0.000000521 0.000000040 0.000000325 46 1 -0.000000773 0.000000537 -0.000000233 47 1 -0.000000769 0.000001042 -0.000000018 48 1 -0.000000671 0.000000990 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002033 RMS 0.000000606 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 0.000000044 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 34 DE= -1.23D-11 DEPred=-1.15D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00192 0.00258 0.00306 0.00396 0.00530 Eigenvalues --- 0.00798 0.00940 0.01194 0.01377 0.01620 Eigenvalues --- 0.01795 0.01898 0.02043 0.02068 0.02078 Eigenvalues --- 0.02128 0.02138 0.02173 0.02179 0.02184 Eigenvalues --- 0.02185 0.02202 0.02208 0.02212 0.02229 Eigenvalues --- 0.02236 0.02253 0.02261 0.02294 0.02404 Eigenvalues --- 0.02484 0.02495 0.03085 0.04593 0.04629 Eigenvalues --- 0.04857 0.05075 0.05412 0.05538 0.05585 Eigenvalues --- 0.05726 0.05960 0.06505 0.06640 0.07060 Eigenvalues --- 0.07455 0.08506 0.08541 0.09768 0.12619 Eigenvalues --- 0.14928 0.15515 0.15787 0.15895 0.15953 Eigenvalues --- 0.15997 0.15999 0.16000 0.16003 0.16012 Eigenvalues --- 0.16020 0.16065 0.16138 0.16874 0.18350 Eigenvalues --- 0.18856 0.19430 0.20610 0.22021 0.22079 Eigenvalues --- 0.22540 0.22906 0.23267 0.23369 0.23888 Eigenvalues --- 0.24168 0.24460 0.24710 0.24921 0.24977 Eigenvalues --- 0.25071 0.25242 0.25800 0.25970 0.27035 Eigenvalues --- 0.27604 0.28967 0.29362 0.29459 0.30907 Eigenvalues --- 0.32135 0.33515 0.34409 0.34477 0.34544 Eigenvalues --- 0.34623 0.34739 0.34813 0.34893 0.35326 Eigenvalues --- 0.35414 0.35457 0.35487 0.35493 0.35503 Eigenvalues --- 0.35678 0.35880 0.35966 0.36380 0.36778 Eigenvalues --- 0.39728 0.40101 0.40843 0.41695 0.42316 Eigenvalues --- 0.42867 0.44037 0.45369 0.45696 0.46584 Eigenvalues --- 0.46757 0.46812 0.47371 0.47526 0.47736 Eigenvalues --- 0.47989 0.48030 0.49099 0.51359 0.52115 Eigenvalues --- 0.52578 0.53763 0.54788 0.56407 0.59223 Eigenvalues --- 0.62722 0.67688 1.25839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.97074124D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91945030D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14387 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 -0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 0.00000 0.00000 -0.00000 -0.00000 2.11967 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11911 -0.00000 0.00000 -0.00000 -0.00000 2.11911 A80 2.08132 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08307 -0.00000 0.00000 -0.00000 -0.00000 2.08307 A82 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14198 0.00000 0.00000 0.00000 0.00000 3.14198 D1 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11675 -0.00000 0.00000 -0.00001 -0.00001 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11245 0.00000 0.00000 -0.00000 -0.00000 -3.11245 D5 1.28153 0.00000 0.00000 0.00000 0.00000 1.28153 D6 -0.82131 -0.00000 0.00000 0.00000 0.00000 -0.82131 D7 -2.92051 0.00000 0.00000 0.00000 0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11642 -0.00000 0.00000 -0.00000 -0.00000 3.11642 D10 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 D11 -3.13235 -0.00000 0.00000 -0.00000 -0.00000 -3.13235 D12 -3.11433 0.00000 0.00000 0.00000 0.00000 -3.11433 D13 0.03879 0.00000 0.00000 0.00000 0.00000 0.03879 D14 -1.55500 -0.00000 0.00000 -0.00001 -0.00001 -1.55501 D15 2.58201 -0.00000 0.00000 -0.00001 -0.00001 2.58200 D16 0.54352 -0.00000 0.00000 -0.00001 -0.00001 0.54350 D17 1.55413 -0.00000 0.00000 -0.00001 -0.00001 1.55411 D18 -0.59205 -0.00000 0.00000 -0.00002 -0.00002 -0.59207 D19 -2.63055 -0.00000 0.00000 -0.00002 -0.00002 -2.63056 D20 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D21 3.13369 0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D23 -3.13485 0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00194 -0.00000 0.00000 0.00000 0.00000 0.00194 D25 3.13150 0.00000 0.00000 0.00000 0.00000 3.13150 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12396 D28 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D30 0.92916 -0.00000 0.00000 -0.00001 -0.00001 0.92915 D31 3.04370 -0.00000 0.00000 -0.00001 -0.00001 3.04369 D32 -1.12533 -0.00000 0.00000 -0.00001 -0.00001 -1.12534 D33 3.05758 -0.00000 0.00000 -0.00001 -0.00001 3.05757 D34 -1.11106 0.00000 0.00000 -0.00001 -0.00001 -1.11107 D35 1.00309 -0.00000 0.00000 -0.00001 -0.00001 1.00308 D36 -1.13878 0.00000 0.00000 -0.00001 -0.00001 -1.13879 D37 0.97576 0.00000 0.00000 -0.00001 -0.00001 0.97575 D38 3.08991 -0.00000 0.00000 -0.00001 -0.00001 3.08990 D39 -1.05793 0.00000 0.00000 -0.00000 -0.00000 -1.05793 D40 1.07178 -0.00000 0.00000 -0.00000 -0.00000 1.07178 D41 3.13584 0.00000 0.00000 -0.00000 -0.00000 3.13584 D42 3.11586 -0.00000 0.00000 -0.00000 -0.00000 3.11586 D43 -1.03762 -0.00000 0.00000 -0.00000 -0.00000 -1.03762 D44 1.02645 -0.00000 0.00000 -0.00000 -0.00000 1.02644 D45 1.00841 -0.00000 0.00000 -0.00000 -0.00000 1.00841 D46 3.13812 -0.00000 0.00000 -0.00000 -0.00000 3.13812 D47 -1.08101 0.00000 0.00000 -0.00000 -0.00000 -1.08101 D48 -0.01089 -0.00000 0.00000 0.00000 0.00000 -0.01089 D49 -3.13946 -0.00000 0.00000 0.00000 0.00000 -3.13946 D50 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 D51 -1.05710 -0.00000 0.00000 0.00000 0.00000 -1.05710 D52 -2.10969 0.00000 0.00000 0.00000 0.00000 -2.10969 D53 1.04493 0.00000 0.00000 0.00000 0.00000 1.04493 D54 1.00833 0.00000 0.00000 -0.00000 -0.00000 1.00833 D55 3.10322 -0.00000 0.00000 -0.00000 -0.00000 3.10322 D56 -1.09004 0.00000 0.00000 -0.00000 -0.00000 -1.09004 D57 -1.13136 0.00000 0.00000 -0.00000 -0.00000 -1.13136 D58 0.96352 0.00000 0.00000 -0.00000 -0.00000 0.96352 D59 3.05346 0.00000 0.00000 -0.00000 -0.00000 3.05346 D60 3.08729 -0.00000 0.00000 -0.00000 -0.00000 3.08729 D61 -1.10100 -0.00000 0.00000 -0.00000 -0.00000 -1.10100 D62 0.98893 -0.00000 0.00000 -0.00000 -0.00000 0.98893 D63 2.36268 0.00000 0.00000 0.00001 0.00001 2.36269 D64 -0.80739 0.00000 0.00000 0.00000 0.00000 -0.80738 D65 -1.76931 0.00000 0.00000 0.00001 0.00001 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0.00000 -0.00000 -0.00000 0.01324 D103 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-9.555693D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979385 6.699118 2 9 0 -1.993587 10.817064 2.790059 3 9 0 2.391069 9.345634 -0.041706 4 8 0 1.083793 8.428313 4.480285 5 7 0 1.110961 11.214345 5.090829 6 7 0 2.125212 10.941049 5.939624 7 7 0 2.681804 12.650503 4.565856 8 7 0 -0.489284 7.380116 6.492280 9 7 0 3.766241 4.199939 11.972469 10 6 0 3.039721 11.827058 5.584923 11 6 0 1.460337 12.231166 4.281556 12 6 0 -0.109731 10.439022 5.114063 13 6 0 -0.053229 9.196322 4.182438 14 6 0 -1.352502 8.344425 4.379586 15 6 0 -1.369613 7.119280 3.455855 16 6 0 -1.475250 7.895617 5.810160 17 6 0 -2.183640 7.277649 8.054228 18 6 0 -0.864004 7.030443 7.772139 19 6 0 2.981168 4.681994 11.262304 20 6 0 0.123672 6.433773 8.681940 21 6 0 -0.110555 6.363025 10.063670 22 6 0 0.820044 5.787199 10.912886 23 6 0 2.016356 5.273849 10.389998 24 6 0 2.265953 5.345829 9.012367 25 6 0 1.325540 5.921061 8.171991 26 6 0 0.071670 9.646019 2.730611 27 6 0 1.188202 9.284992 1.974452 28 6 0 1.302791 9.709718 0.659447 29 6 0 0.338847 10.493377 0.044090 30 6 0 -0.779694 10.860658 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883995 6.085720 33 1 0 0.802750 12.631562 3.522647 34 1 0 0.898807 7.980887 5.329980 35 1 0 -2.210902 8.979288 4.143888 36 1 0 -2.733836 7.069989 8.960794 37 1 0 -1.020654 6.776433 10.485648 38 1 0 0.630866 5.739942 11.979857 39 1 0 3.190935 4.948827 8.607960 40 1 0 1.514060 5.969929 7.105435 41 1 0 1.960915 8.672301 2.421526 42 1 0 0.461925 10.806422 -0.986575 43 1 0 -1.566287 11.471869 0.357104 44 1 0 -0.941646 11.087927 4.835969 45 1 0 -0.251925 10.115145 6.146427 46 1 0 -0.489830 6.497035 3.635495 47 1 0 -2.264919 6.519247 3.637496 48 1 0 -1.371370 7.427253 2.407453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927243 0.000000 3 F 8.717677 5.423025 0.000000 4 O 4.639108 4.246558 4.795711 0.000000 5 N 5.446915 3.884532 5.610140 2.852276 0.000000 6 N 5.938297 5.186485 6.196155 3.086757 1.350499 7 N 7.632948 5.326747 5.677703 4.515290 2.192189 8 N 2.556056 5.270861 7.406258 2.760691 4.384765 9 N 9.349247 12.699551 13.141905 9.011520 10.178869 10 C 7.218613 5.845129 6.183621 4.073984 2.083185 11 C 6.596215 4.019184 5.280450 3.826613 1.345701 12 C 4.088702 3.015430 5.833648 2.422627 1.446290 13 C 4.036804 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008576 5.879163 2.439818 3.848501 15 C 3.715549 3.808705 5.597527 2.963482 5.059243 16 C 1.737249 4.233737 7.162074 2.932752 4.268475 17 C 1.714649 6.346262 9.526209 4.977269 5.927369 18 C 2.543235 6.358897 8.775635 4.072377 5.347424 19 C 8.188895 11.583013 12.242483 7.976886 9.179127 20 C 3.982879 7.642662 9.472170 4.749097 6.060090 21 C 4.699297 8.734397 10.829252 6.071744 7.053833 22 C 6.073851 9.959738 11.624701 6.958693 7.964603 23 C 6.764699 10.225749 11.204476 6.763507 8.011893 24 C 6.297187 9.316394 9.899006 5.607047 7.152059 25 C 4.981853 7.997039 8.962581 4.469166 6.128496 26 C 5.267919 2.374904 3.627062 2.359780 3.018345 27 C 6.424960 3.624395 2.348501 2.650283 3.666085 28 C 7.595378 4.078214 1.344813 4.035934 4.683785 29 C 7.843984 3.617370 2.352932 4.949672 5.156116 30 C 6.931676 2.343710 3.610208 4.799896 4.715293 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006219 6.920110 6.824070 4.796505 3.125377 33 H 6.777332 3.413003 5.101440 4.320110 2.136046 34 H 4.099660 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231496 3.357343 4.114238 36 H 2.448639 7.257169 10.606046 6.041051 6.850896 37 H 4.423486 8.746164 11.360714 6.574328 7.303624 38 H 6.770153 10.822074 12.673488 7.979728 8.812393 39 H 7.122452 9.755175 9.735934 5.795220 7.480188 40 H 4.926382 7.377043 7.952744 3.622181 5.632497 41 H 6.561039 4.513746 2.589579 2.251080 3.782802 42 H 8.877448 4.504732 2.597744 5.994053 6.125560 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150932 2.316396 6.159082 3.361913 2.072229 45 H 3.497183 3.845943 6.772781 2.721319 2.044502 46 H 4.208559 4.651741 5.471371 2.630550 5.189754 47 H 3.463569 4.388964 6.572915 3.945719 5.962608 48 H 4.611335 3.467616 4.882060 3.365498 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452108 6.445455 0.000000 9 N 9.194061 11.289196 7.632528 0.000000 10 C 1.321798 1.358184 5.749127 9.975044 0.000000 11 C 2.203554 1.322366 5.676356 11.356405 2.087228 12 C 2.434862 3.603310 3.376455 10.049231 3.473816 13 C 3.298087 4.422531 2.970542 10.011831 4.295820 14 C 4.612014 5.903612 2.477602 10.051376 5.733514 15 C 5.743590 6.945538 3.172205 10.364953 6.792519 16 C 4.717493 6.437261 1.305051 8.894117 5.990986 17 C 6.038067 8.044180 2.306734 7.760541 7.353779 18 C 5.252272 7.378216 1.378668 6.862484 6.559763 19 C 8.260711 10.412932 6.486681 1.163207 9.126226 20 C 5.642871 7.882507 2.462903 5.393135 6.868942 21 C 6.554748 8.806566 3.732658 4.832390 7.735571 22 C 7.280039 9.531835 4.877857 3.510297 8.354283 23 C 7.206583 9.422233 5.089873 2.592217 8.190273 24 C 6.384986 8.561696 4.252116 3.510859 7.372408 25 C 5.551866 7.754292 2.871212 4.833520 6.671741 26 C 4.023917 4.382676 4.427092 11.345553 4.659759 27 C 4.398080 4.502542 5.182015 11.509317 4.788081 28 C 5.483869 5.080346 6.531502 12.822274 5.635633 29 C 6.176474 5.530733 7.208145 13.915481 6.306683 30 C 5.916764 5.429111 6.690576 13.790394 6.209235 31 C 4.909448 4.874156 5.366030 12.572103 5.435024 32 H 2.101052 2.151162 6.370069 9.682553 1.081941 33 H 3.232416 2.149299 6.169746 12.299351 3.147101 34 H 3.261640 5.056508 1.907528 8.163357 4.409256 35 H 5.086753 6.131431 3.322087 10.947835 6.144543 36 H 6.908178 8.932344 3.350784 7.717407 8.207324 37 H 6.921476 9.124518 4.073546 5.635895 8.124811 38 H 8.109808 10.340677 5.835958 3.493170 9.151542 39 H 6.645488 8.712843 4.891960 3.494528 7.514763 40 H 5.142437 7.241765 2.525465 5.647407 6.240637 41 H 4.189418 4.576453 4.923846 10.699613 4.596019 42 H 7.124386 6.257634 8.281162 14.916465 7.132413 43 H 6.713677 6.095002 7.452701 14.704880 6.976500 44 H 3.262705 3.955250 4.086057 10.978989 4.118073 45 H 2.525008 4.187244 2.767009 9.223778 3.752447 46 H 5.647718 6.984984 2.990159 9.638253 6.683348 47 H 6.642694 7.932479 3.470412 10.546366 7.752711 48 H 6.086796 6.954802 4.179247 11.326964 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918882 2.564155 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214496 4.789566 4.817749 3.915583 4.672552 18 C 6.680887 4.387791 4.270168 3.670775 4.346704 19 C 10.393929 8.972061 8.928114 8.919971 9.263384 20 C 7.399988 5.369007 5.282848 4.933551 5.478300 21 C 8.386634 6.411892 6.528380 6.146315 6.769074 22 C 9.268723 7.492015 7.594976 7.344615 7.885198 23 C 9.275046 7.683407 7.629075 7.543387 7.934276 24 C 8.392702 6.839683 6.597963 6.599049 6.872939 25 C 7.414248 5.641179 5.342740 5.237073 5.562509 26 C 3.319159 2.518453 1.525002 2.538018 2.997947 27 C 3.751897 3.587976 2.534604 3.622777 3.664325 28 C 4.416129 4.729768 3.809702 4.770119 4.655321 29 C 4.715270 5.090069 4.354538 5.125932 5.093477 30 C 4.372321 4.400175 3.851719 4.424445 4.634194 31 C 3.676390 3.114030 2.564716 3.127937 3.614971 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601235 4.874321 5.925274 34 H 4.413545 2.665744 1.923670 2.470586 3.066013 35 H 4.906288 2.736235 2.168904 1.093369 2.154248 36 H 8.131673 5.747491 5.877043 4.951741 5.671674 37 H 8.625555 6.564927 6.820721 6.312901 7.046794 38 H 10.103853 8.352781 8.556534 8.275336 8.863582 39 H 8.645531 7.296845 6.939096 7.074747 7.214821 40 H 6.868790 5.155100 4.627085 4.613638 4.791243 41 H 4.046703 3.828659 2.726203 3.862672 3.817607 42 H 5.547966 6.138367 5.438428 6.176508 6.056792 43 H 5.013812 5.081042 4.701132 5.099703 5.346584 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299566 1.091280 2.177376 2.732846 4.178948 46 H 6.091043 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515006 2.171285 1.092981 48 H 5.882891 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028544 2.502848 3.717706 1.403228 22 C 5.979266 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944577 3.764667 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126852 8.529533 7.903410 11.853924 8.745429 29 C 6.579275 8.992560 8.553449 12.907453 9.546681 30 C 5.875430 8.224404 7.967953 12.731050 9.097489 31 C 4.534315 6.862768 6.616151 11.491815 7.770047 32 H 6.777138 7.955808 7.073275 8.927370 7.172772 33 H 5.731594 7.623525 7.225565 11.306786 8.092715 34 H 2.423631 4.173433 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333167 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829019 2.741453 2.729871 4.583060 2.163391 38 H 6.866427 5.069177 4.648109 2.675454 3.408065 39 H 6.187450 5.883543 4.634031 2.675956 3.408612 40 H 3.784440 4.035260 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269364 9.753093 6.897771 42 H 7.643365 10.059192 9.629702 13.924447 10.616715 43 H 6.521785 8.787395 8.671920 13.627366 9.876298 44 H 3.380033 5.139839 5.009022 9.885455 6.130868 45 H 2.556541 3.927163 3.540193 8.132909 4.485799 46 H 2.766993 4.796201 4.187643 8.573821 5.083993 47 H 2.690435 4.482108 4.395356 9.435815 5.582032 48 H 3.436360 5.706858 5.403215 10.241553 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036481 9.077455 9.031273 7.922561 6.712386 27 C 8.698282 9.605504 9.359302 8.137002 7.052970 28 C 10.081533 10.988731 10.717730 9.473250 8.413843 29 C 10.846831 11.853708 11.708771 10.518601 9.377761 30 C 10.332356 11.439383 11.457455 10.361838 9.131770 31 C 8.978989 10.110014 10.189889 9.146946 7.885047 32 H 7.948456 8.400362 8.132906 7.369512 6.859030 33 H 9.105694 10.072797 10.137519 9.239041 8.180497 34 H 5.103343 5.998943 5.846431 4.729968 3.535818 35 H 6.804418 8.074367 8.403206 7.546280 6.171287 36 H 2.932190 4.252797 5.275706 5.288977 4.291944 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247794 9.040387 8.663088 7.389022 6.406315 42 H 11.923901 12.919675 12.745667 11.534792 10.415945 43 H 11.065119 12.224344 12.325167 11.275105 10.012321 44 H 7.095370 8.254101 8.567410 7.791192 6.554821 45 H 5.426157 6.526819 6.825770 6.107347 4.917483 46 H 6.440749 7.428328 7.307562 6.150639 4.920072 47 H 6.779484 7.936258 8.091762 7.127057 5.814711 48 H 7.831979 8.935013 8.935036 7.822233 6.540018 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446002 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627985 5.616689 6.436704 7.198462 7.208004 33 H 3.174156 3.707427 4.121301 4.109428 3.623703 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043985 5.002089 5.059845 4.106760 36 H 7.302190 8.312496 9.600775 10.033373 9.220648 37 H 8.340762 9.143980 10.514599 11.166470 10.527505 38 H 10.055779 10.629493 12.015085 12.850795 12.390360 39 H 8.144732 8.174148 9.455687 10.593220 10.578455 40 H 5.893489 6.117419 7.455294 8.467898 8.313835 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937640 4.995523 4.059893 45 H 3.463033 4.490935 5.717382 6.142523 5.438010 46 H 3.324184 3.653431 4.731985 5.436510 5.219835 47 H 4.007343 4.726426 5.637059 5.957002 5.402463 48 H 2.666406 3.192192 3.926361 4.232191 3.842981 31 32 33 34 35 31 C 0.000000 32 H 6.472058 0.000000 33 H 3.117166 4.163172 0.000000 34 H 4.434974 5.040313 4.990436 0.000000 35 H 2.835357 7.123707 4.775683 3.474752 0.000000 36 H 7.860925 8.760484 8.544705 5.216190 5.207827 37 H 9.150419 8.403828 9.278509 5.631692 6.818151 38 H 11.044760 9.155419 10.910928 7.022427 8.942673 39 H 9.441218 7.423486 9.517786 5.019202 8.084082 40 H 7.126845 6.494724 7.597347 2.752223 5.630483 41 H 3.369651 5.280843 4.269609 3.172575 4.523807 42 H 3.390748 7.979718 4.876513 6.933496 6.066636 43 H 2.136503 7.996127 4.120423 6.556915 4.579107 44 H 2.813037 5.156231 2.674050 3.644861 2.556627 45 H 4.109386 4.602896 3.785356 2.558481 3.022900 46 H 4.246920 7.426668 6.270241 2.646017 3.063027 47 H 4.426126 8.601575 6.839896 3.874281 2.512201 48 H 3.062284 7.887494 5.749373 3.741841 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312218 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764149 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804211 10.086101 7.324559 5.426002 42 H 11.096124 12.249520 13.922144 11.567800 9.485740 43 H 9.734639 11.177309 13.144232 11.543736 9.235791 44 H 6.030750 7.107327 9.061394 8.306304 6.113499 45 H 4.832548 5.528723 7.345108 6.678568 4.606649 46 H 5.807121 6.876368 8.453255 6.377333 4.041521 47 H 5.372216 6.965022 8.864980 7.545731 5.158394 48 H 6.703002 8.111955 9.924055 8.087243 5.702677 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995938 4.538482 0.000000 45 H 4.566547 7.201886 6.089705 1.771813 0.000000 46 H 3.494518 6.390632 6.054385 4.766714 4.410453 47 H 4.896111 6.870050 5.981431 4.905123 4.824662 48 H 3.557312 5.128272 4.538815 4.413942 4.738971 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293475 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1694734717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000021 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2801. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3318. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3298 3015. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000062 0.000000743 0.000000284 2 9 0.000000264 0.000001116 0.000000631 3 9 -0.000000448 0.000000360 -0.000000112 4 8 -0.000000158 0.000000038 -0.000000243 5 7 0.000000828 0.000000022 0.000000243 6 7 0.000000817 -0.000000689 0.000000341 7 7 0.000000824 -0.000000489 0.000000244 8 7 -0.000000249 0.000000224 0.000000017 9 7 -0.000000404 -0.000002056 -0.000001136 10 6 0.000000856 -0.000000896 0.000000275 11 6 0.000000913 -0.000000025 0.000000492 12 6 0.000000511 0.000000063 0.000000377 13 6 0.000000087 0.000000384 0.000000178 14 6 -0.000000187 0.000000638 0.000000211 15 6 -0.000000644 0.000000762 -0.000000027 16 6 -0.000000126 0.000000316 0.000000017 17 6 0.000000063 0.000000344 0.000000051 18 6 -0.000000149 -0.000000278 -0.000000067 19 6 -0.000000343 -0.000001736 -0.000000941 20 6 -0.000000205 -0.000000445 -0.000000305 21 6 -0.000000035 -0.000000658 -0.000000382 22 6 -0.000000062 -0.000001031 -0.000000532 23 6 -0.000000372 -0.000001261 -0.000000758 24 6 -0.000000495 -0.000001140 -0.000000819 25 6 -0.000000358 -0.000000741 -0.000000509 26 6 0.000000066 0.000000491 0.000000258 27 6 -0.000000204 0.000000352 0.000000008 28 6 -0.000000264 0.000000523 0.000000121 29 6 -0.000000108 0.000000910 0.000000328 30 6 0.000000085 0.000001100 0.000000502 31 6 0.000000133 0.000000947 0.000000449 32 1 0.000001048 -0.000001122 0.000000134 33 1 0.000000951 0.000000168 0.000000697 34 1 -0.000000237 -0.000000119 -0.000000108 35 1 -0.000000024 0.000000939 0.000000404 36 1 0.000000047 0.000000282 0.000000152 37 1 0.000000124 -0.000000446 -0.000000128 38 1 0.000000028 -0.000001173 -0.000000502 39 1 -0.000000622 -0.000001339 -0.000000932 40 1 -0.000000528 -0.000000630 -0.000000561 41 1 -0.000000325 0.000000059 -0.000000168 42 1 -0.000000146 0.000001044 0.000000375 43 1 0.000000200 0.000001387 0.000000728 44 1 0.000000656 0.000000440 0.000000580 45 1 0.000000528 0.000000077 0.000000369 46 1 -0.000000798 0.000000543 -0.000000247 47 1 -0.000000794 0.000001014 -0.000000029 48 1 -0.000000684 0.000000990 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002056 RMS 0.000000607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000044 Search for a local minimum. Step number 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= -6.50D-11 DEPred=-9.56D-12 R= 6.81D+00 Trust test= 6.81D+00 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00190 0.00265 0.00304 0.00397 0.00504 Eigenvalues --- 0.00802 0.00944 0.01222 0.01359 0.01622 Eigenvalues --- 0.01795 0.01903 0.02044 0.02068 0.02077 Eigenvalues --- 0.02128 0.02139 0.02173 0.02179 0.02184 Eigenvalues --- 0.02185 0.02202 0.02208 0.02212 0.02229 Eigenvalues --- 0.02236 0.02253 0.02262 0.02294 0.02404 Eigenvalues --- 0.02484 0.02494 0.03094 0.04604 0.04628 Eigenvalues --- 0.04889 0.05082 0.05406 0.05539 0.05585 Eigenvalues --- 0.05719 0.05972 0.06504 0.06645 0.07055 Eigenvalues --- 0.07455 0.08493 0.08542 0.09779 0.12612 Eigenvalues --- 0.14900 0.15520 0.15796 0.15904 0.15955 Eigenvalues --- 0.15997 0.15999 0.16000 0.16003 0.16012 Eigenvalues --- 0.16021 0.16069 0.16137 0.16866 0.18408 Eigenvalues --- 0.18900 0.19425 0.20653 0.22027 0.22103 Eigenvalues --- 0.22565 0.22905 0.23246 0.23354 0.23873 Eigenvalues --- 0.24142 0.24513 0.24712 0.24918 0.24975 Eigenvalues --- 0.25072 0.25216 0.25800 0.25975 0.27050 Eigenvalues --- 0.27577 0.28931 0.29364 0.29464 0.30903 Eigenvalues --- 0.32146 0.33514 0.34429 0.34479 0.34543 Eigenvalues --- 0.34641 0.34740 0.34815 0.34906 0.35327 Eigenvalues --- 0.35414 0.35458 0.35486 0.35494 0.35502 Eigenvalues --- 0.35680 0.35872 0.35967 0.36387 0.36784 Eigenvalues --- 0.39725 0.40126 0.40860 0.41697 0.42321 Eigenvalues --- 0.42873 0.44069 0.45364 0.45675 0.46579 Eigenvalues --- 0.46780 0.46813 0.47400 0.47527 0.47739 Eigenvalues --- 0.47992 0.48049 0.49101 0.51421 0.52164 Eigenvalues --- 0.52466 0.53736 0.54760 0.56326 0.59237 Eigenvalues --- 0.62667 0.67718 1.25839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.91126267D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90276593D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 -0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 -0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91734 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A29 1.88425 -0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 -0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 -0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 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0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000128 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.822489D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979389 6.699118 2 9 0 -1.993586 10.817059 2.790058 3 9 0 2.391081 9.345647 -0.041699 4 8 0 1.083796 8.428311 4.480284 5 7 0 1.110954 11.214348 5.090828 6 7 0 2.125217 10.941051 5.939608 7 7 0 2.681777 12.650527 4.565855 8 7 0 -0.489283 7.380108 6.492277 9 7 0 3.766233 4.199926 11.972471 10 6 0 3.039713 11.827072 5.584907 11 6 0 1.460311 12.231183 4.281564 12 6 0 -0.109732 10.439015 5.114067 13 6 0 -0.053227 9.196319 4.182439 14 6 0 -1.352499 8.344418 4.379584 15 6 0 -1.369607 7.119274 3.455852 16 6 0 -1.475248 7.895611 5.810157 17 6 0 -2.183636 7.277656 8.054229 18 6 0 -0.864002 7.030441 7.772138 19 6 0 2.981162 4.681984 11.262305 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110540 6.363055 10.063674 22 6 0 0.820057 5.787227 10.912891 23 6 0 2.016352 5.273841 10.389999 24 6 0 2.265935 5.345789 9.012363 25 6 0 1.325524 5.921024 8.171987 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188209 9.284997 1.974456 28 6 0 1.302800 9.709727 0.659452 29 6 0 0.338855 10.493384 0.044094 30 6 0 -0.779688 10.860660 0.785681 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997089 11.884012 6.085693 33 1 0 0.802711 12.631583 3.522668 34 1 0 0.898809 7.980883 5.329978 35 1 0 -2.210900 8.979280 4.143885 36 1 0 -2.733830 7.070001 8.960798 37 1 0 -1.020625 6.776491 10.485654 38 1 0 0.630891 5.739996 11.979865 39 1 0 3.190904 4.948760 8.607954 40 1 0 1.514033 5.969867 7.105427 41 1 0 1.960923 8.672308 2.421531 42 1 0 0.461935 10.806431 -0.986570 43 1 0 -1.566283 11.471869 0.357105 44 1 0 -0.941653 11.087915 4.835978 45 1 0 -0.251919 10.115135 6.146431 46 1 0 -0.489823 6.497030 3.635493 47 1 0 -2.264912 6.519239 3.637491 48 1 0 -1.371362 7.427247 2.407450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927239 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795710 0.000000 5 N 5.446907 3.884527 5.610133 2.852281 0.000000 6 N 5.938299 5.186481 6.196130 3.086754 1.350499 7 N 7.632938 5.326733 5.677701 4.515305 2.192189 8 N 2.556056 5.270862 7.406260 2.760692 4.384771 9 N 9.349247 12.699554 13.141908 9.011524 10.178882 10 C 7.218612 5.845119 6.183598 4.073989 2.083184 11 C 6.596200 4.019172 5.280460 3.826630 1.345701 12 C 4.088691 3.015434 5.833647 2.422627 1.446290 13 C 4.036800 2.886264 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848502 15 C 3.715556 3.808706 5.597532 2.963481 5.059245 16 C 1.737249 4.233738 7.162075 2.932752 4.268477 17 C 1.714649 6.346258 9.526209 4.977268 5.927362 18 C 2.543235 6.358896 8.775636 4.072377 5.347425 19 C 8.188894 11.583015 12.242486 7.976890 9.179139 20 C 3.982879 7.642662 9.472171 4.749098 6.060094 21 C 4.699298 8.734386 10.829244 6.071734 7.053814 22 C 6.073851 9.959730 11.624694 6.958686 7.964590 23 C 6.764699 10.225751 11.204479 6.763510 8.011903 24 C 6.297186 9.316405 9.899018 5.607061 7.152091 25 C 4.981852 7.997050 8.962594 4.469182 6.128529 26 C 5.267916 2.374904 3.627062 2.359779 3.018340 27 C 6.424959 3.624395 2.348501 2.650281 3.666080 28 C 7.595378 4.078214 1.344813 4.035932 4.683778 29 C 7.843984 3.617370 2.352932 4.949671 5.156108 30 C 6.931674 2.343710 3.610207 4.799895 4.715285 31 C 5.611305 1.354449 4.068829 3.688062 3.682867 32 H 8.006222 6.920100 6.824037 4.796508 3.125377 33 H 6.777310 3.412989 5.101471 4.320131 2.136046 34 H 4.099658 4.781322 5.739719 0.977953 3.249230 35 H 2.845765 2.292925 6.231497 3.357343 4.114237 36 H 2.448640 7.257165 10.606046 6.041049 6.850887 37 H 4.423487 8.746144 11.360697 6.574310 7.303585 38 H 6.770153 10.822061 12.673475 7.979715 8.812367 39 H 7.122451 9.755193 9.735956 5.795243 7.480239 40 H 4.926380 7.377064 7.952768 3.622213 5.632555 41 H 6.561039 4.513747 2.589579 2.251078 3.782799 42 H 8.877447 4.504732 2.597744 5.994052 6.125551 43 H 7.374027 2.555508 4.510054 5.769469 5.444450 44 H 4.150911 2.316402 6.159086 3.361913 2.072228 45 H 3.497175 3.845951 6.772777 2.721315 2.044502 46 H 4.208565 4.651743 5.471377 2.630550 5.189757 47 H 3.463579 4.388965 6.572921 3.945719 5.962609 48 H 4.611340 3.467618 4.882065 3.365497 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452119 6.445467 0.000000 9 N 9.194081 11.289228 7.632529 0.000000 10 C 1.321798 1.358184 5.749141 9.975077 0.000000 11 C 2.203554 1.322365 5.676363 11.356426 2.087228 12 C 2.434862 3.603310 3.376453 10.049231 3.473816 13 C 3.298083 4.422535 2.970542 10.011833 4.295819 14 C 4.612015 5.903614 2.477602 10.051376 5.733516 15 C 5.743589 6.945544 3.172204 10.364952 6.792521 16 C 4.717501 6.437265 1.305051 8.894117 5.990993 17 C 6.038071 8.044175 2.306734 7.760539 7.353782 18 C 5.252282 7.378223 1.378668 6.862484 6.559774 19 C 8.260731 10.412962 6.486681 1.163207 9.126257 20 C 5.642884 7.882520 2.462903 5.393134 6.868960 21 C 6.554737 8.806552 3.732655 4.832391 7.735563 22 C 7.280034 9.531829 4.877855 3.510297 8.354281 23 C 7.206601 9.422258 5.089873 2.592218 8.190300 24 C 6.385028 8.561750 4.252119 3.510859 7.372463 25 C 5.551909 7.754343 2.871215 4.833520 6.671794 26 C 4.023903 4.382673 4.427093 11.345556 4.659748 27 C 4.398060 4.502543 5.182016 11.509320 4.788066 28 C 5.483846 5.080341 6.531503 12.822277 5.635612 29 C 6.176453 5.530720 7.208146 13.915484 6.306660 30 C 5.916748 5.429096 6.690577 13.790397 6.209215 31 C 4.909436 4.874145 5.366031 12.572106 5.435010 32 H 2.101052 2.151162 6.370086 9.682594 1.081941 33 H 3.232416 2.149299 6.169750 12.299368 3.147101 34 H 3.261644 5.056525 1.907529 8.163361 4.409267 35 H 5.086755 6.131427 3.322087 10.947835 6.144542 36 H 6.908181 8.932335 3.350784 7.717404 8.207324 37 H 6.921446 9.124478 4.073540 5.635896 8.124779 38 H 8.109789 10.340654 5.835955 3.493170 9.151524 39 H 6.645549 8.712922 4.891965 3.494528 7.514842 40 H 5.142504 7.241842 2.525472 5.647407 6.240716 41 H 4.189398 4.576460 4.923847 10.699617 4.596007 42 H 7.124364 6.257620 8.281163 14.916468 7.132388 43 H 6.713663 6.094983 7.452702 14.704883 6.976480 44 H 3.262708 3.955246 4.086049 10.978985 4.118073 45 H 2.525012 4.187243 2.767007 9.223773 3.752450 46 H 5.647716 6.984995 2.990158 9.638251 6.683352 47 H 6.642695 7.932483 3.470412 10.546364 7.752714 48 H 6.086791 6.954804 4.179246 11.326963 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901004 3.918883 2.564156 1.534454 0.000000 16 C 5.454475 2.969526 2.522589 1.504339 2.481252 17 C 7.214484 4.789554 4.817745 3.915583 4.672558 18 C 6.680887 4.387784 4.270167 3.670775 4.346705 19 C 10.393948 8.972061 8.928115 8.919972 9.263384 20 C 7.399994 5.369002 5.282847 4.933551 5.478301 21 C 8.386614 6.411869 6.528369 6.146311 6.769078 22 C 9.268710 7.491996 7.594967 7.344612 7.885201 23 C 9.275062 7.683406 7.629075 7.543388 7.934276 24 C 8.392744 6.839698 6.597974 6.599052 6.872934 25 C 7.414288 5.641195 5.342753 5.237077 5.562505 26 C 3.319162 2.518453 1.525002 2.538019 2.997950 27 C 3.751907 3.587975 2.534604 3.622779 3.664329 28 C 4.416135 4.729767 3.809702 4.770121 4.655325 29 C 4.715269 5.090069 4.354538 5.125934 5.093481 30 C 4.372314 4.400176 3.851719 4.424446 4.634197 31 C 3.676385 3.114032 2.564716 3.127938 3.614974 32 H 3.132196 4.460723 5.220261 6.637592 7.643311 33 H 1.081055 2.858750 3.601245 4.874322 5.925283 34 H 4.413560 2.665743 1.923669 2.470586 3.066011 35 H 4.906283 2.736236 2.168904 1.093369 2.154248 36 H 8.131658 5.747477 5.877038 4.951741 5.671680 37 H 8.625511 6.564888 6.820700 6.312894 7.046800 38 H 10.103825 8.352753 8.556520 8.275332 8.863587 39 H 8.645594 7.296873 6.939116 7.074753 7.214814 40 H 6.868855 5.155135 4.627111 4.613645 4.791233 41 H 4.046719 3.828657 2.726203 3.862673 3.817612 42 H 5.547964 6.138368 5.438428 6.176510 6.056796 43 H 5.013801 5.081044 4.701132 5.099704 5.346587 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177376 2.732849 4.178950 46 H 6.091055 4.227280 2.788535 2.170420 1.092464 47 H 6.849702 4.710597 3.515007 2.171285 1.092981 48 H 5.882897 4.241254 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327709 5.206822 4.270279 1.429010 2.800917 24 C 5.545464 4.944574 3.764667 2.452433 2.425319 25 C 4.161918 3.764110 2.486908 3.718390 1.402643 26 C 3.865294 6.247917 5.756190 10.290605 6.763102 27 C 4.872064 7.236187 6.550398 10.519818 7.365668 28 C 6.126853 8.529532 7.903410 11.853927 8.745429 29 C 6.579276 8.992559 8.553449 12.907456 9.546682 30 C 5.875430 8.224401 7.967953 12.731052 9.097490 31 C 4.534316 6.862765 6.616150 11.491818 7.770047 32 H 6.777148 7.955816 7.073292 8.927410 7.172795 33 H 5.731591 7.623506 7.225560 11.306801 8.092716 34 H 2.423631 4.173432 3.158320 7.100101 3.772272 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829014 2.741457 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187453 5.883540 4.634031 2.675956 3.408612 40 H 3.784444 4.035256 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753095 6.897772 42 H 7.643366 10.059192 9.629702 13.924449 10.616716 43 H 6.521785 8.787392 8.671919 13.627369 9.876297 44 H 3.380023 5.139819 5.009008 9.885450 6.130857 45 H 2.556541 3.927151 3.540185 8.132903 4.485791 46 H 2.766994 4.796207 4.187645 8.573820 5.083994 47 H 2.690436 4.482117 4.395359 9.435814 5.582033 48 H 3.436360 5.706862 5.403216 10.241552 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036470 9.077447 9.031275 7.922573 6.712398 27 C 8.698273 9.605496 9.359304 8.137014 7.052983 28 C 10.081524 10.988724 10.717732 9.473262 8.413855 29 C 10.846822 11.853700 11.708773 10.518613 9.377773 30 C 10.332346 11.439375 11.457457 10.361850 9.131782 31 C 8.978979 10.110006 10.189890 9.146957 7.885058 32 H 7.948454 8.400367 8.132941 7.369576 6.859089 33 H 9.105670 10.072780 10.137530 9.239078 8.180532 34 H 5.103335 5.998936 5.846434 4.729980 3.535833 35 H 6.804414 8.074363 8.403206 7.546283 6.171291 36 H 2.932194 4.252798 5.275703 5.288972 4.291938 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247785 9.040380 8.663091 7.389035 6.406328 42 H 11.923892 12.919668 12.745669 11.534803 10.415956 43 H 11.065109 12.224335 12.325168 11.275116 10.012332 44 H 7.095341 8.254077 8.567404 7.791202 6.554832 45 H 5.426130 6.526796 6.825764 6.107358 4.917497 46 H 6.440754 7.428332 7.307561 6.150633 4.920065 47 H 6.779494 7.936266 8.091761 7.127048 5.814701 48 H 7.831982 8.935016 8.935035 7.822230 6.540014 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627971 5.616668 6.436676 7.198432 7.207980 33 H 3.174171 3.707453 4.121327 4.109445 3.623708 34 H 3.195862 3.611648 4.996591 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302187 8.312495 9.600775 10.033372 9.220646 37 H 8.340742 9.143962 10.514581 11.166451 10.527486 38 H 10.055765 10.629480 12.015072 12.850782 12.390346 39 H 8.144752 8.174169 9.455709 10.593240 10.578475 40 H 5.893514 6.117444 7.455318 8.467920 8.313857 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745626 3.996891 4.937645 4.995530 4.059900 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324187 3.653436 4.731991 5.436515 5.219839 47 H 4.007346 4.726431 5.637064 5.957007 5.402467 48 H 2.666409 3.192197 3.926366 4.232197 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472041 0.000000 33 H 3.117168 4.163172 0.000000 34 H 4.434974 5.040324 4.990452 0.000000 35 H 2.835358 7.123707 4.775675 3.474752 0.000000 36 H 7.860922 8.760491 8.544681 5.216188 5.207826 37 H 9.150399 8.403801 9.278460 5.631676 6.818142 38 H 11.044746 9.155407 10.910896 7.022417 8.942668 39 H 9.441238 7.423575 9.517845 5.019223 8.084089 40 H 7.126868 6.494809 7.597408 2.752254 5.630491 41 H 3.369651 5.280824 4.269639 3.172574 4.523808 42 H 3.390748 7.979686 4.876529 6.933495 6.066637 43 H 2.136503 7.996104 4.120419 6.556914 4.579108 44 H 2.813043 5.156232 2.674041 3.644858 2.556623 45 H 4.109390 4.602899 3.785351 2.558477 3.022906 46 H 4.246923 7.426670 6.270256 2.646015 3.063027 47 H 4.426129 8.601577 6.839901 3.874280 2.512201 48 H 3.062288 7.887489 5.749384 3.741839 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312230 0.000000 38 H 4.712221 2.456521 0.000000 39 H 6.302907 4.960175 4.306913 0.000000 40 H 4.764141 4.301286 4.959125 2.472275 0.000000 41 H 8.207929 8.804194 10.086089 7.324582 5.426028 42 H 11.096123 12.249502 13.922131 11.567820 9.485762 43 H 9.734636 11.177290 13.144218 11.543755 9.235812 44 H 6.030728 7.107282 9.061360 8.306327 6.113527 45 H 4.832535 5.528680 7.345076 6.678590 4.606681 46 H 5.807128 6.876376 8.453262 6.377324 4.041507 47 H 5.372226 6.965038 8.864992 7.545716 5.158373 48 H 6.703007 8.111958 9.924059 8.087238 5.702671 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995945 4.538489 0.000000 45 H 4.566542 7.201887 6.089710 1.771813 0.000000 46 H 3.494523 6.390637 6.054388 4.766712 4.410453 47 H 4.896115 6.870055 5.981434 4.905119 4.824665 48 H 3.557316 5.128278 4.538818 4.413942 4.738974 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722072 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692890105 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.66D-15 for 1865. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3529 3353. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2077 1018. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000016 0.000000671 0.000000373 2 9 0.000000386 0.000001069 0.000000693 3 9 -0.000000409 0.000000336 -0.000000135 4 8 -0.000000117 -0.000000131 -0.000000060 5 7 0.000000623 -0.000000248 0.000000455 6 7 0.000000663 -0.000000460 0.000000073 7 7 0.000001227 -0.000000468 0.000000427 8 7 -0.000000196 -0.000000097 -0.000000169 9 7 -0.000000485 -0.000002017 -0.000001204 10 6 0.000000949 -0.000000779 0.000000259 11 6 0.000000827 -0.000000254 0.000000529 12 6 0.000000538 0.000000227 0.000000344 13 6 0.000000023 0.000000373 0.000000141 14 6 -0.000000184 0.000000589 0.000000135 15 6 -0.000000627 0.000000875 -0.000000024 16 6 -0.000000085 0.000000568 0.000000221 17 6 -0.000000081 0.000000222 0.000000087 18 6 -0.000000093 0.000000122 -0.000000093 19 6 -0.000000106 -0.000001846 -0.000000742 20 6 -0.000000192 -0.000000497 -0.000000362 21 6 -0.000000059 -0.000000629 -0.000000341 22 6 -0.000000265 -0.000001011 -0.000000471 23 6 -0.000000371 -0.000001266 -0.000000812 24 6 -0.000000423 -0.000001097 -0.000000913 25 6 -0.000000483 -0.000000694 -0.000000582 26 6 -0.000000084 0.000000553 0.000000185 27 6 -0.000000202 0.000000333 0.000000034 28 6 -0.000000288 0.000000551 0.000000080 29 6 -0.000000085 0.000000908 0.000000307 30 6 0.000000078 0.000001089 0.000000570 31 6 0.000000073 0.000000892 0.000000486 32 1 0.000001007 -0.000001114 0.000000110 33 1 0.000000894 0.000000230 0.000000582 34 1 -0.000000130 -0.000000175 -0.000000117 35 1 -0.000000040 0.000000948 0.000000365 36 1 -0.000000006 0.000000245 0.000000110 37 1 0.000000128 -0.000000504 -0.000000119 38 1 0.000000015 -0.000001206 -0.000000476 39 1 -0.000000573 -0.000001318 -0.000000942 40 1 -0.000000485 -0.000000584 -0.000000564 41 1 -0.000000344 0.000000062 -0.000000178 42 1 -0.000000148 0.000001047 0.000000361 43 1 0.000000201 0.000001389 0.000000722 44 1 0.000000620 0.000000490 0.000000586 45 1 0.000000519 0.000000042 0.000000309 46 1 -0.000000776 0.000000538 -0.000000233 47 1 -0.000000775 0.000001038 -0.000000017 48 1 -0.000000673 0.000000988 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002017 RMS 0.000000607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000054 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= 6.41D-11 DEPred=-8.82D-12 R=-7.27D+00 Trust test=-7.27D+00 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00192 0.00253 0.00308 0.00397 0.00539 Eigenvalues --- 0.00795 0.00937 0.01184 0.01385 0.01620 Eigenvalues --- 0.01796 0.01900 0.02041 0.02068 0.02077 Eigenvalues --- 0.02128 0.02138 0.02172 0.02179 0.02184 Eigenvalues --- 0.02185 0.02202 0.02208 0.02213 0.02229 Eigenvalues --- 0.02236 0.02253 0.02262 0.02294 0.02402 Eigenvalues --- 0.02484 0.02495 0.03084 0.04596 0.04629 Eigenvalues --- 0.04847 0.05078 0.05417 0.05539 0.05583 Eigenvalues --- 0.05741 0.05958 0.06502 0.06648 0.07063 Eigenvalues --- 0.07458 0.08512 0.08544 0.09768 0.12616 Eigenvalues --- 0.14937 0.15513 0.15791 0.15891 0.15952 Eigenvalues --- 0.15997 0.15999 0.16000 0.16003 0.16012 Eigenvalues --- 0.16020 0.16070 0.16143 0.16878 0.18319 Eigenvalues --- 0.18857 0.19398 0.20618 0.22010 0.22069 Eigenvalues --- 0.22491 0.22905 0.23238 0.23364 0.23881 Eigenvalues --- 0.24153 0.24481 0.24713 0.24915 0.24972 Eigenvalues --- 0.25072 0.25211 0.25802 0.25968 0.26998 Eigenvalues --- 0.27557 0.28994 0.29359 0.29459 0.30932 Eigenvalues --- 0.32162 0.33520 0.34415 0.34481 0.34542 Eigenvalues --- 0.34616 0.34738 0.34814 0.34945 0.35326 Eigenvalues --- 0.35414 0.35458 0.35485 0.35493 0.35505 Eigenvalues --- 0.35679 0.35884 0.35967 0.36380 0.36782 Eigenvalues --- 0.39720 0.40116 0.40937 0.41707 0.42313 Eigenvalues --- 0.42866 0.44023 0.45370 0.45614 0.46575 Eigenvalues --- 0.46768 0.46814 0.47391 0.47535 0.47726 Eigenvalues --- 0.47990 0.48075 0.49109 0.51347 0.52096 Eigenvalues --- 0.52483 0.53720 0.54706 0.56289 0.59234 Eigenvalues --- 0.62733 0.67668 1.25840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-5.19433648D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91661757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96961 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000032 0.000004 NO Predicted change in Energy=-1.921301D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979385 6.699119 2 9 0 -1.993586 10.817067 2.790060 3 9 0 2.391062 9.345626 -0.041710 4 8 0 1.083792 8.428316 4.480286 5 7 0 1.110965 11.214345 5.090828 6 7 0 2.125210 10.941052 5.939630 7 7 0 2.681815 12.650494 4.565853 8 7 0 -0.489284 7.380120 6.492282 9 7 0 3.766242 4.199940 11.972469 10 6 0 3.039724 11.827055 5.584928 11 6 0 1.460348 12.231159 4.281549 12 6 0 -0.109730 10.439026 5.114061 13 6 0 -0.053229 9.196325 4.182439 14 6 0 -1.352503 8.344428 4.379588 15 6 0 -1.369616 7.119284 3.455858 16 6 0 -1.475250 7.895621 5.810162 17 6 0 -2.183641 7.277648 8.054228 18 6 0 -0.864004 7.030444 7.772140 19 6 0 2.981169 4.681995 11.262304 20 6 0 0.123672 6.433774 8.681940 21 6 0 -0.110563 6.363008 10.063669 22 6 0 0.820036 5.787182 10.912885 23 6 0 2.016357 5.273850 10.389999 24 6 0 2.265962 5.345848 9.012369 25 6 0 1.325548 5.921080 8.171994 26 6 0 0.071669 9.646019 2.730610 27 6 0 1.188199 9.284989 1.974450 28 6 0 1.302786 9.709714 0.659445 29 6 0 0.338843 10.493373 0.044088 30 6 0 -0.779696 10.860657 0.785678 31 6 0 -0.892158 10.436136 2.099932 32 1 0 3.997091 11.883993 6.085729 33 1 0 0.802767 12.631552 3.522634 34 1 0 0.898806 7.980891 5.329981 35 1 0 -2.210903 8.979292 4.143891 36 1 0 -2.733838 7.069986 8.960793 37 1 0 -1.020669 6.776400 10.485646 38 1 0 0.630851 5.739911 11.979853 39 1 0 3.190951 4.948861 8.607964 40 1 0 1.514075 5.969961 7.105439 41 1 0 1.960911 8.672298 2.421524 42 1 0 0.461920 10.806416 -0.986578 43 1 0 -1.566290 11.471868 0.357103 44 1 0 -0.941643 11.087933 4.835966 45 1 0 -0.251925 10.115151 6.146426 46 1 0 -0.489833 6.497037 3.635497 47 1 0 -2.264922 6.519250 3.637500 48 1 0 -1.371373 7.427255 2.407455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927246 0.000000 3 F 8.717676 5.423025 0.000000 4 O 4.639109 4.246558 4.795712 0.000000 5 N 5.446919 3.884533 5.610143 2.852273 0.000000 6 N 5.938297 5.186487 6.196167 3.086759 1.350499 7 N 7.632953 5.326751 5.677704 4.515284 2.192189 8 N 2.556056 5.270861 7.406258 2.760691 4.384764 9 N 9.349248 12.699552 13.141906 9.011521 10.178868 10 C 7.218615 5.845132 6.183632 4.073982 2.083185 11 C 6.596222 4.019187 5.280445 3.826605 1.345701 12 C 4.088707 3.015429 5.833649 2.422627 1.446290 13 C 4.036806 2.886262 4.882651 1.404054 2.500585 14 C 2.848712 3.008576 5.879162 2.439818 3.848501 15 C 3.715547 3.808705 5.597524 2.963482 5.059243 16 C 1.737248 4.233738 7.162073 2.932752 4.268475 17 C 1.714648 6.346265 9.526208 4.977270 5.927373 18 C 2.543235 6.358899 8.775635 4.072378 5.347426 19 C 8.188896 11.583014 12.242484 7.976887 9.179128 20 C 3.982879 7.642663 9.472170 4.749098 6.060091 21 C 4.699297 8.734404 10.829257 6.071750 7.053847 22 C 6.073851 9.959744 11.624706 6.958699 7.964615 23 C 6.764700 10.225750 11.204477 6.763508 8.011893 24 C 6.297188 9.316390 9.899001 5.607042 7.152046 25 C 4.981853 7.997035 8.962576 4.469160 6.128482 26 C 5.267920 2.374903 3.627062 2.359780 3.018346 27 C 6.424960 3.624395 2.348501 2.650283 3.666087 28 C 7.595378 4.078214 1.344813 4.035934 4.683788 29 C 7.843984 3.617370 2.352932 4.949673 5.156119 30 C 6.931677 2.343710 3.610208 4.799896 4.715296 31 C 5.611309 1.354449 4.068829 3.688062 3.682875 32 H 8.006219 6.920114 6.824085 4.796505 3.125377 33 H 6.777342 3.413006 5.101425 4.320100 2.136046 34 H 4.099660 4.781321 5.739720 0.977953 3.249221 35 H 2.845766 2.292924 6.231495 3.357343 4.114238 36 H 2.448639 7.257172 10.606046 6.041052 6.850902 37 H 4.423486 8.746176 11.360724 6.574339 7.303648 38 H 6.770152 10.822083 12.673496 7.979736 8.812412 39 H 7.122454 9.755167 9.735924 5.795210 7.480166 40 H 4.926383 7.377034 7.952733 3.622166 5.632471 41 H 6.561039 4.513746 2.589579 2.251081 3.782803 42 H 8.877448 4.504732 2.597744 5.994054 6.125563 43 H 7.374030 2.555509 4.510054 5.769469 5.444461 44 H 4.150940 2.316394 6.159081 3.361913 2.072230 45 H 3.497187 3.845941 6.772782 2.721319 2.044501 46 H 4.208556 4.651741 5.471367 2.630551 5.189753 47 H 3.463565 4.388964 6.572912 3.945720 5.962607 48 H 4.611332 3.467616 4.882057 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452105 6.445451 0.000000 9 N 9.194059 11.289190 7.632529 0.000000 10 C 1.321798 1.358184 5.749123 9.975038 0.000000 11 C 2.203554 1.322366 5.676354 11.356402 2.087228 12 C 2.434861 3.603311 3.376457 10.049234 3.473816 13 C 3.298089 4.422529 2.970542 10.011833 4.295820 14 C 4.612014 5.903611 2.477602 10.051376 5.733514 15 C 5.743592 6.945536 3.172206 10.364954 6.792519 16 C 4.717491 6.437260 1.305051 8.894117 5.990984 17 C 6.038067 8.044184 2.306734 7.760541 7.353780 18 C 5.252271 7.378216 1.378668 6.862485 6.559761 19 C 8.260709 10.412927 6.486681 1.163207 9.126221 20 C 5.642870 7.882505 2.462903 5.393135 6.868939 21 C 6.554759 8.806580 3.732660 4.832391 7.735583 22 C 7.280049 9.531846 4.877858 3.510297 8.354292 23 C 7.206581 9.422228 5.089873 2.592218 8.190267 24 C 6.384970 8.561676 4.252115 3.510860 7.372388 25 C 5.551849 7.754272 2.871210 4.833520 6.671720 26 C 4.023922 4.382676 4.427092 11.345555 4.659763 27 C 4.398089 4.502542 5.182015 11.509319 4.788089 28 C 5.483879 5.080348 6.531502 12.822275 5.635643 29 C 6.176483 5.530737 7.208144 13.915482 6.306693 30 C 5.916770 5.429116 6.690576 13.790395 6.209243 31 C 4.909453 4.874160 5.366030 12.572104 5.435029 32 H 2.101052 2.151162 6.370064 9.682544 1.081941 33 H 3.232416 2.149299 6.169744 12.299348 3.147101 34 H 3.261640 5.056502 1.907528 8.163359 4.409252 35 H 5.086753 6.131432 3.322087 10.947835 6.144543 36 H 6.908178 8.932350 3.350784 7.717408 8.207325 37 H 6.921498 9.124545 4.073549 5.635895 8.124835 38 H 8.109826 10.340697 5.835960 3.493170 9.151561 39 H 6.645462 8.712809 4.891959 3.494529 7.514730 40 H 5.142406 7.241729 2.525462 5.647407 6.240601 41 H 4.189428 4.576450 4.923845 10.699615 4.596025 42 H 7.124396 6.257639 8.281161 14.916466 7.132423 43 H 6.713683 6.095008 7.452702 14.704882 6.976508 44 H 3.262704 3.955251 4.086060 10.978994 4.118073 45 H 2.525005 4.187244 2.767011 9.223782 3.752446 46 H 5.647720 6.984980 2.990160 9.638253 6.683347 47 H 6.642694 7.932477 3.470413 10.546366 7.752711 48 H 6.086799 6.954800 4.179248 11.326965 6.993736 11 12 13 14 15 11 C 0.000000 12 C 2.523879 0.000000 13 C 3.392781 1.554162 0.000000 14 C 4.798794 2.543870 1.566112 0.000000 15 C 5.900995 3.918883 2.564155 1.534454 0.000000 16 C 5.454474 2.969530 2.522590 1.504339 2.481251 17 C 7.214502 4.789572 4.817751 3.915583 4.672550 18 C 6.680889 4.387795 4.270170 3.670775 4.346703 19 C 10.393927 8.972065 8.928115 8.919972 9.263385 20 C 7.399988 5.369011 5.282850 4.933551 5.478300 21 C 8.386648 6.411906 6.528387 6.146317 6.769071 22 C 9.268735 7.492027 7.594982 7.344617 7.885196 23 C 9.275045 7.683411 7.629076 7.543388 7.934276 24 C 8.392686 6.839677 6.597958 6.599048 6.872941 25 C 7.414232 5.641171 5.342734 5.237071 5.562512 26 C 3.319155 2.518453 1.525002 2.538018 2.997946 27 C 3.751892 3.587977 2.534604 3.622776 3.664323 28 C 4.416125 4.729768 3.809702 4.770119 4.655318 29 C 4.715268 5.090069 4.354538 5.125932 5.093475 30 C 4.372322 4.400174 3.851719 4.424444 4.634193 31 C 3.676391 3.114029 2.564715 3.127937 3.614970 32 H 3.132196 4.460722 5.220265 6.637589 7.643312 33 H 1.081055 2.858752 3.601230 4.874319 5.925268 34 H 4.413539 2.665745 1.923670 2.470586 3.066014 35 H 4.906289 2.736235 2.168904 1.093369 2.154248 36 H 8.131681 5.747497 5.877045 4.951740 5.671671 37 H 8.625582 6.564949 6.820733 6.312905 7.046790 38 H 10.103873 8.352798 8.556544 8.275339 8.863579 39 H 8.645503 7.296832 6.939087 7.074745 7.214825 40 H 6.868759 5.155082 4.627073 4.613635 4.791248 41 H 4.046696 3.828660 2.726204 3.862671 3.817605 42 H 5.547965 6.138367 5.438428 6.176508 6.056790 43 H 5.013815 5.081041 4.701131 5.099703 5.346583 44 H 2.717335 1.091099 2.189648 2.811388 4.223510 45 H 3.299567 1.091280 2.177376 2.732845 4.178948 46 H 6.091038 4.227281 2.788534 2.170420 1.092464 47 H 6.849696 4.710597 3.515006 2.171285 1.092981 48 H 5.882888 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699282 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722668 3.028542 2.502848 3.717706 1.403228 22 C 5.979266 4.406300 3.774383 2.452352 2.424895 23 C 6.327709 5.206823 4.270280 1.429011 2.800918 24 C 5.545461 4.944578 3.764668 2.452433 2.425319 25 C 4.161915 3.764114 2.486908 3.718390 1.402643 26 C 3.865294 6.247921 5.756192 10.290604 6.763103 27 C 4.872062 7.236188 6.550398 10.519816 7.365669 28 C 6.126852 8.529533 7.903411 11.853926 8.745429 29 C 6.579275 8.992561 8.553450 12.907454 9.546682 30 C 5.875430 8.224405 7.967954 12.731051 9.097490 31 C 4.534316 6.862770 6.616152 11.491817 7.770048 32 H 6.777135 7.955806 7.073271 8.927362 7.172766 33 H 5.731595 7.623533 7.225568 11.306785 8.092717 34 H 2.423631 4.173434 3.158321 7.100099 3.772272 35 H 2.119431 4.264630 4.333167 9.802866 5.702964 36 H 3.491732 1.080602 2.216019 6.607629 2.940729 37 H 4.829021 2.741449 2.729871 4.583060 2.163392 38 H 6.866428 5.069175 4.648109 2.675454 3.408065 39 H 6.187449 5.883545 4.634032 2.675957 3.408612 40 H 3.784439 4.035263 2.687820 4.592466 2.152603 41 H 4.888077 7.130898 6.269364 9.753094 6.897771 42 H 7.643365 10.059193 9.629702 13.924448 10.616716 43 H 6.521785 8.787396 8.671921 13.627368 9.876299 44 H 3.380037 5.139848 5.009028 9.885460 6.130874 45 H 2.556542 3.927169 3.540198 8.132914 4.485805 46 H 2.766993 4.796198 4.187641 8.573822 5.083992 47 H 2.690434 4.482104 4.395354 9.435815 5.582030 48 H 3.436360 5.706855 5.403214 10.241554 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036487 9.077461 9.031274 7.922556 6.712380 27 C 8.698288 9.605509 9.359303 8.136997 7.052964 28 C 10.081539 10.988737 10.717731 9.473246 8.413838 29 C 10.846837 11.853713 11.708772 10.518597 9.377756 30 C 10.332362 11.439389 11.457456 10.361834 9.131766 31 C 8.978996 10.110020 10.189890 9.146941 7.885042 32 H 7.948466 8.400370 8.132898 7.369489 6.859007 33 H 9.105710 10.072810 10.137518 9.239026 8.180482 34 H 5.103349 5.998948 5.846432 4.729963 3.535812 35 H 6.804420 8.074369 8.403207 7.546278 6.171285 36 H 2.932187 4.252795 5.275707 5.288980 4.291947 37 H 1.085012 2.132904 3.389739 3.875432 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247800 9.040392 8.663089 7.389017 6.406309 42 H 11.923907 12.919681 12.745668 11.534787 10.415940 43 H 11.065126 12.224350 12.325168 11.275101 10.012317 44 H 7.095385 8.254115 8.567415 7.791188 6.554816 45 H 5.426173 6.526832 6.825775 6.107343 4.917477 46 H 6.440745 7.428325 7.307562 6.150642 4.920075 47 H 6.779477 7.936252 8.091761 7.127061 5.814715 48 H 7.831977 8.935012 8.935036 7.822235 6.540020 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446002 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627991 5.616699 6.436717 7.198474 7.208013 33 H 3.174147 3.707413 4.121288 4.109418 3.623698 34 H 3.195863 3.611649 4.996593 5.879353 5.635700 35 H 2.766229 4.043985 5.002089 5.059844 4.106760 36 H 7.302192 8.312497 9.600775 10.033373 9.220649 37 H 8.340773 9.143991 10.514609 11.166481 10.527516 38 H 10.055788 10.629502 12.015094 12.850804 12.390369 39 H 8.144723 8.174138 9.455678 10.593211 10.578447 40 H 5.893477 6.117406 7.455283 8.467887 8.313825 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745622 3.996887 4.937640 4.995522 4.059891 45 H 3.463033 4.490936 5.717383 6.142523 5.438009 46 H 3.324183 3.653429 4.731983 5.436508 5.219834 47 H 4.007342 4.726424 5.637057 5.957000 5.402462 48 H 2.666405 3.192190 3.926358 4.232189 3.842979 31 32 33 34 35 31 C 0.000000 32 H 6.472065 0.000000 33 H 3.117163 4.163173 0.000000 34 H 4.434974 5.040311 4.990428 0.000000 35 H 2.835357 7.123707 4.775685 3.474752 0.000000 36 H 7.860927 8.760483 8.544716 5.216191 5.207827 37 H 9.150430 8.403850 9.278537 5.631702 6.818155 38 H 11.044769 9.155437 10.910950 7.022435 8.942676 39 H 9.441210 7.423449 9.517760 5.019194 8.084080 40 H 7.126835 6.494686 7.597318 2.752208 5.630480 41 H 3.369651 5.280853 4.269594 3.172575 4.523806 42 H 3.390748 7.979732 4.876504 6.933496 6.066636 43 H 2.136503 7.996137 4.120422 6.556915 4.579107 44 H 2.813036 5.156231 2.674055 3.644861 2.556629 45 H 4.109385 4.602894 3.785358 2.558482 3.022898 46 H 4.246919 7.426669 6.270233 2.646018 3.063027 47 H 4.426125 8.601575 6.839893 3.874281 2.512201 48 H 3.062283 7.887497 5.749366 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312210 0.000000 38 H 4.712213 2.456519 0.000000 39 H 6.302918 4.960174 4.306913 0.000000 40 H 4.764154 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804221 10.086110 7.324549 5.425988 42 H 11.096124 12.249531 13.922153 11.567791 9.485730 43 H 9.734640 11.177320 13.144241 11.543728 9.235782 44 H 6.030759 7.107351 9.061413 8.306293 6.113485 45 H 4.832554 5.528748 7.345127 6.678557 4.606632 46 H 5.807117 6.876363 8.453251 6.377338 4.041529 47 H 5.372210 6.965012 8.864972 7.545739 5.158405 48 H 6.702999 8.111952 9.924053 8.087246 5.702681 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995937 4.538480 0.000000 45 H 4.566548 7.201886 6.089704 1.771813 0.000000 46 H 3.494515 6.390630 6.054384 4.766715 4.410454 47 H 4.896108 6.870047 5.981430 4.905124 4.824662 48 H 3.557310 5.128270 4.538813 4.413943 4.738971 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293475 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693975802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.11D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2608 2535. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1332. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3159 1482. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000065 0.000000714 0.000000309 2 9 0.000000242 0.000001120 0.000000616 3 9 -0.000000443 0.000000366 -0.000000119 4 8 -0.000000104 0.000000039 -0.000000388 5 7 0.000000678 -0.000000004 0.000000198 6 7 0.000000947 -0.000000689 0.000000432 7 7 0.000000837 -0.000000562 0.000000295 8 7 -0.000000313 0.000000276 -0.000000103 9 7 -0.000000429 -0.000002041 -0.000001159 10 6 0.000000833 -0.000000840 0.000000190 11 6 0.000001009 0.000000051 0.000000545 12 6 0.000000507 -0.000000024 0.000000346 13 6 0.000000077 0.000000469 0.000000169 14 6 -0.000000210 0.000000597 0.000000233 15 6 -0.000000636 0.000000759 -0.000000004 16 6 -0.000000040 0.000000298 -0.000000027 17 6 0.000000002 0.000000399 0.000000011 18 6 -0.000000164 -0.000000328 0.000000054 19 6 -0.000000415 -0.000001691 -0.000001010 20 6 -0.000000178 -0.000000450 -0.000000279 21 6 -0.000000037 -0.000000667 -0.000000414 22 6 0.000000094 -0.000001091 -0.000000580 23 6 -0.000000394 -0.000001259 -0.000000708 24 6 -0.000000524 -0.000001150 -0.000000719 25 6 -0.000000333 -0.000000745 -0.000000486 26 6 0.000000082 0.000000471 0.000000284 27 6 -0.000000181 0.000000345 -0.000000014 28 6 -0.000000312 0.000000533 0.000000152 29 6 -0.000000089 0.000000910 0.000000333 30 6 0.000000111 0.000001088 0.000000478 31 6 0.000000108 0.000000976 0.000000442 32 1 0.000001006 -0.000001127 0.000000110 33 1 0.000000919 0.000000177 0.000000687 34 1 -0.000000261 -0.000000157 0.000000005 35 1 -0.000000016 0.000000957 0.000000409 36 1 0.000000073 0.000000278 0.000000160 37 1 0.000000122 -0.000000426 -0.000000124 38 1 0.000000036 -0.000001162 -0.000000515 39 1 -0.000000638 -0.000001345 -0.000000924 40 1 -0.000000540 -0.000000640 -0.000000581 41 1 -0.000000315 0.000000055 -0.000000158 42 1 -0.000000146 0.000001040 0.000000388 43 1 0.000000195 0.000001387 0.000000732 44 1 0.000000664 0.000000449 0.000000563 45 1 0.000000527 0.000000094 0.000000413 46 1 -0.000000801 0.000000548 -0.000000251 47 1 -0.000000798 0.000001007 -0.000000034 48 1 -0.000000685 0.000000996 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002041 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000064 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= -7.28D-12 DEPred=-1.92D-11 R= 3.79D-01 Trust test= 3.79D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00190 0.00267 0.00303 0.00398 0.00499 Eigenvalues --- 0.00802 0.00944 0.01223 0.01364 0.01623 Eigenvalues --- 0.01795 0.01905 0.02044 0.02068 0.02076 Eigenvalues --- 0.02128 0.02139 0.02173 0.02180 0.02182 Eigenvalues --- 0.02185 0.02202 0.02208 0.02213 0.02229 Eigenvalues --- 0.02236 0.02253 0.02262 0.02294 0.02402 Eigenvalues --- 0.02484 0.02494 0.03098 0.04608 0.04627 Eigenvalues --- 0.04900 0.05086 0.05408 0.05539 0.05584 Eigenvalues --- 0.05720 0.05977 0.06504 0.06653 0.07058 Eigenvalues --- 0.07455 0.08494 0.08545 0.09787 0.12604 Eigenvalues --- 0.14891 0.15522 0.15805 0.15901 0.15954 Eigenvalues --- 0.15997 0.15999 0.16000 0.16003 0.16011 Eigenvalues --- 0.16020 0.16074 0.16139 0.16871 0.18416 Eigenvalues --- 0.18887 0.19384 0.20682 0.22026 0.22108 Eigenvalues --- 0.22538 0.22905 0.23204 0.23353 0.23866 Eigenvalues --- 0.24127 0.24540 0.24715 0.24912 0.24970 Eigenvalues --- 0.25074 0.25184 0.25800 0.25977 0.27022 Eigenvalues --- 0.27533 0.28942 0.29373 0.29468 0.30925 Eigenvalues --- 0.32187 0.33507 0.34433 0.34483 0.34542 Eigenvalues --- 0.34640 0.34732 0.34816 0.34948 0.35327 Eigenvalues --- 0.35414 0.35458 0.35484 0.35494 0.35505 Eigenvalues --- 0.35681 0.35879 0.35967 0.36398 0.36778 Eigenvalues --- 0.39725 0.40135 0.40903 0.41715 0.42324 Eigenvalues --- 0.42875 0.44078 0.45364 0.45692 0.46579 Eigenvalues --- 0.46768 0.46811 0.47406 0.47529 0.47737 Eigenvalues --- 0.47993 0.48094 0.49141 0.51425 0.52164 Eigenvalues --- 0.52365 0.53704 0.54668 0.56221 0.59231 Eigenvalues --- 0.62693 0.67699 1.25860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-6.84045495D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89709073D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96961 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91734 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92580 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 -0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 -0.00000 0.00000 0.00000 0.00000 2.14387 A41 2.15705 0.00000 0.00000 -0.00000 -0.00000 2.15705 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 0.00000 -0.00000 -0.00000 2.24930 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11524 -0.00000 0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 -0.00000 0.00000 -0.00000 -0.00000 2.09545 A59 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A60 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A66 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 -0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10125 0.00000 0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 -0.00000 0.00000 0.00000 0.00000 2.06962 A73 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A74 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A75 2.06190 0.00000 0.00000 -0.00000 -0.00000 2.06190 A76 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A77 2.11967 -0.00000 0.00000 0.00000 0.00000 2.11967 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11911 0.00000 0.00000 0.00000 0.00000 2.11911 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08132 A81 2.08307 0.00000 0.00000 0.00000 0.00000 2.08307 A82 2.05228 -0.00000 0.00000 -0.00000 -0.00000 2.05228 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14198 -0.00000 0.00000 -0.00000 -0.00000 3.14198 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00001 0.00001 3.11675 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11245 -0.00000 0.00000 0.00000 0.00000 -3.11245 D5 1.28153 -0.00000 0.00000 -0.00000 -0.00000 1.28153 D6 -0.82130 0.00000 0.00000 -0.00000 -0.00000 -0.82131 D7 -2.92051 -0.00000 0.00000 -0.00000 -0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11642 -0.00000 0.00000 0.00000 0.00000 3.11642 D10 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D11 -3.13235 0.00000 0.00000 0.00000 0.00000 -3.13235 D12 -3.11433 0.00000 0.00000 -0.00000 -0.00000 -3.11433 D13 0.03879 0.00000 0.00000 -0.00000 -0.00000 0.03879 D14 -1.55501 0.00000 0.00000 0.00002 0.00002 -1.55500 D15 2.58199 0.00000 0.00000 0.00002 0.00002 2.58201 D16 0.54350 0.00000 0.00000 0.00002 0.00002 0.54352 D17 1.55410 0.00000 0.00000 0.00002 0.00002 1.55413 D18 -0.59208 0.00000 0.00000 0.00002 0.00002 -0.59205 D19 -2.63057 0.00000 0.00000 0.00002 0.00002 -2.63055 D20 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00194 -0.00000 0.00000 -0.00000 -0.00000 0.00194 D25 3.13150 -0.00000 0.00000 -0.00000 -0.00000 3.13150 D26 -0.00847 -0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12395 -0.00000 0.00000 -0.00001 -0.00001 -3.12396 D28 0.01391 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D30 0.92915 0.00000 0.00000 0.00001 0.00001 0.92916 D31 3.04369 -0.00000 0.00000 0.00001 0.00001 3.04370 D32 -1.12535 0.00000 0.00000 0.00001 0.00001 -1.12533 D33 3.05757 0.00000 0.00000 0.00001 0.00001 3.05758 D34 -1.11107 -0.00000 0.00000 0.00001 0.00001 -1.11106 D35 1.00308 0.00000 0.00000 0.00001 0.00001 1.00309 D36 -1.13879 0.00000 0.00000 0.00001 0.00001 -1.13878 D37 0.97575 -0.00000 0.00000 0.00001 0.00001 0.97576 D38 3.08990 0.00000 0.00000 0.00001 0.00001 3.08991 D39 -1.05793 0.00000 0.00000 0.00000 0.00000 -1.05793 D40 1.07178 0.00000 0.00000 0.00000 0.00000 1.07178 D41 3.13584 -0.00000 0.00000 0.00000 0.00000 3.13584 D42 3.11586 0.00000 0.00000 0.00000 0.00000 3.11586 D43 -1.03762 0.00000 0.00000 0.00000 0.00000 -1.03762 D44 1.02644 0.00000 0.00000 0.00000 0.00000 1.02645 D45 1.00840 -0.00000 0.00000 0.00000 0.00000 1.00841 D46 3.13811 0.00000 0.00000 0.00000 0.00000 3.13812 D47 -1.08101 -0.00000 0.00000 0.00000 0.00000 -1.08101 D48 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0.00000 -0.00000 -0.00000 1.34381 D67 0.30238 -0.00000 0.00000 -0.00001 -0.00001 0.30237 D68 -2.86769 0.00000 0.00000 -0.00000 -0.00000 -2.86770 D69 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D71 3.10387 0.00000 0.00000 -0.00000 -0.00000 3.10387 D72 -0.02273 -0.00000 0.00000 -0.00000 -0.00000 -0.02273 D73 2.86931 -0.00000 0.00000 -0.00004 -0.00004 2.86927 D74 -0.27338 -0.00000 0.00000 -0.00004 -0.00004 -0.27342 D75 -0.28804 -0.00000 0.00000 -0.00004 -0.00004 -0.28808 D76 2.85245 -0.00000 0.00000 -0.00004 -0.00004 2.85241 D77 3.13054 0.00000 0.00000 -0.00000 -0.00000 3.13054 D78 -0.02964 -0.00000 0.00000 -0.00000 -0.00000 -0.02964 D79 -0.00997 0.00000 0.00000 -0.00000 -0.00000 -0.00997 D80 3.11304 -0.00000 0.00000 -0.00000 -0.00000 3.11304 D81 -3.13368 0.00000 0.00000 0.00000 0.00000 -3.13368 D82 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D83 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D84 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11695 0.00000 0.00000 0.00000 0.00000 -3.11695 D88 0.01525 0.00000 0.00000 0.00000 0.00000 0.01525 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D94 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D95 -0.00368 0.00000 0.00000 0.00000 0.00000 -0.00368 D96 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13291 0.00000 0.00000 -0.00000 -0.00000 -3.13291 D99 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D100 0.00489 0.00000 0.00000 -0.00000 -0.00000 0.00489 D101 -3.12897 0.00000 0.00000 0.00000 0.00000 -3.12897 D102 0.01324 0.00000 0.00000 0.00000 0.00000 0.01324 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000035 0.000004 NO Predicted change in Energy=-2.286101D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979388 6.699118 2 9 0 -1.993586 10.817059 2.790058 3 9 0 2.391082 9.345648 -0.041698 4 8 0 1.083796 8.428310 4.480284 5 7 0 1.110953 11.214348 5.090828 6 7 0 2.125218 10.941051 5.939606 7 7 0 2.681774 12.650530 4.565855 8 7 0 -0.489283 7.380107 6.492277 9 7 0 3.766232 4.199926 11.972471 10 6 0 3.039713 11.827074 5.584906 11 6 0 1.460308 12.231185 4.281565 12 6 0 -0.109732 10.439014 5.114067 13 6 0 -0.053226 9.196318 4.182439 14 6 0 -1.352499 8.344417 4.379583 15 6 0 -1.369606 7.119274 3.455852 16 6 0 -1.475248 7.895610 5.810157 17 6 0 -2.183635 7.277655 8.054229 18 6 0 -0.864002 7.030441 7.772138 19 6 0 2.981161 4.681983 11.262306 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110538 6.363059 10.063674 22 6 0 0.820059 5.787231 10.912892 23 6 0 2.016352 5.273841 10.389999 24 6 0 2.265933 5.345785 9.012363 25 6 0 1.325523 5.921020 8.171986 26 6 0 0.071675 9.646019 2.730612 27 6 0 1.188209 9.284997 1.974456 28 6 0 1.302801 9.709727 0.659453 29 6 0 0.338856 10.493385 0.044095 30 6 0 -0.779688 10.860660 0.785681 31 6 0 -0.892153 10.436134 2.099933 32 1 0 3.997089 11.884014 6.085690 33 1 0 0.802707 12.631585 3.522671 34 1 0 0.898809 7.980882 5.329978 35 1 0 -2.210900 8.979279 4.143885 36 1 0 -2.733830 7.070000 8.960798 37 1 0 -1.020621 6.776499 10.485654 38 1 0 0.630894 5.740003 11.979866 39 1 0 3.190900 4.948752 8.607954 40 1 0 1.514030 5.969860 7.105426 41 1 0 1.960923 8.672308 2.421531 42 1 0 0.461937 10.806432 -0.986569 43 1 0 -1.566282 11.471869 0.357106 44 1 0 -0.941654 11.087914 4.835979 45 1 0 -0.251918 10.115134 6.146431 46 1 0 -0.489823 6.497029 3.635493 47 1 0 -2.264912 6.519238 3.637490 48 1 0 -1.371362 7.427247 2.407450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927239 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795709 0.000000 5 N 5.446907 3.884527 5.610133 2.852282 0.000000 6 N 5.938300 5.186480 6.196127 3.086753 1.350499 7 N 7.632938 5.326731 5.677701 4.515307 2.192189 8 N 2.556056 5.270862 7.406259 2.760692 4.384772 9 N 9.349247 12.699554 13.141908 9.011524 10.178882 10 C 7.218613 5.845118 6.183596 4.073990 2.083184 11 C 6.596200 4.019171 5.280461 3.826632 1.345701 12 C 4.088690 3.015434 5.833646 2.422627 1.446290 13 C 4.036800 2.886264 4.882650 1.404054 2.500586 14 C 2.848713 3.008578 5.879165 2.439818 3.848502 15 C 3.715556 3.808707 5.597533 2.963481 5.059245 16 C 1.737249 4.233738 7.162075 2.932752 4.268477 17 C 1.714649 6.346258 9.526209 4.977268 5.927362 18 C 2.543235 6.358896 8.775636 4.072377 5.347425 19 C 8.188894 11.583016 12.242486 7.976890 9.179140 20 C 3.982879 7.642662 9.472171 4.749098 6.060094 21 C 4.699298 8.734385 10.829242 6.071733 7.053811 22 C 6.073852 9.959729 11.624692 6.958685 7.964587 23 C 6.764698 10.225751 11.204479 6.763510 8.011903 24 C 6.297186 9.316406 9.899019 5.607062 7.152095 25 C 4.981851 7.997052 8.962595 4.469184 6.128532 26 C 5.267916 2.374904 3.627062 2.359779 3.018340 27 C 6.424959 3.624395 2.348501 2.650281 3.666079 28 C 7.595378 4.078214 1.344813 4.035932 4.683778 29 C 7.843984 3.617370 2.352932 4.949671 5.156107 30 C 6.931674 2.343710 3.610207 4.799895 4.715284 31 C 5.611305 1.354449 4.068829 3.688062 3.682866 32 H 8.006224 6.920099 6.824034 4.796508 3.125377 33 H 6.777308 3.412987 5.101475 4.320134 2.136046 34 H 4.099659 4.781322 5.739718 0.977953 3.249231 35 H 2.845764 2.292925 6.231497 3.357343 4.114236 36 H 2.448640 7.257165 10.606046 6.041049 6.850886 37 H 4.423487 8.746141 11.360695 6.574308 7.303579 38 H 6.770154 10.822059 12.673473 7.979714 8.812364 39 H 7.122451 9.755196 9.735958 5.795246 7.480244 40 H 4.926379 7.377067 7.952770 3.622216 5.632561 41 H 6.561039 4.513747 2.589579 2.251078 3.782798 42 H 8.877447 4.504732 2.597744 5.994052 6.125550 43 H 7.374027 2.555508 4.510054 5.769468 5.444449 44 H 4.150909 2.316402 6.159087 3.361913 2.072228 45 H 3.497175 3.845953 6.772777 2.721315 2.044502 46 H 4.208565 4.651744 5.471377 2.630550 5.189758 47 H 3.463579 4.388966 6.572921 3.945719 5.962610 48 H 4.611340 3.467618 4.882066 3.365497 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452121 6.445468 0.000000 9 N 9.194083 11.289231 7.632529 0.000000 10 C 1.321798 1.358184 5.749143 9.975079 0.000000 11 C 2.203554 1.322365 5.676364 11.356428 2.087228 12 C 2.434862 3.603310 3.376453 10.049230 3.473816 13 C 3.298083 4.422535 2.970542 10.011833 4.295819 14 C 4.612016 5.903614 2.477602 10.051376 5.733517 15 C 5.743589 6.945545 3.172205 10.364952 6.792521 16 C 4.717502 6.437266 1.305051 8.894117 5.990994 17 C 6.038072 8.044175 2.306734 7.760539 7.353783 18 C 5.252283 7.378224 1.378668 6.862484 6.559776 19 C 8.260732 10.412964 6.486681 1.163207 9.126260 20 C 5.642885 7.882521 2.462903 5.393134 6.868961 21 C 6.554735 8.806550 3.732655 4.832391 7.735561 22 C 7.280032 9.531827 4.877854 3.510297 8.354280 23 C 7.206602 9.422260 5.089873 2.592218 8.190302 24 C 6.385032 8.561756 4.252119 3.510859 7.372469 25 C 5.551914 7.754348 2.871216 4.833520 6.671799 26 C 4.023902 4.382673 4.427093 11.345556 4.659747 27 C 4.398058 4.502543 5.182016 11.509321 4.788065 28 C 5.483844 5.080341 6.531503 12.822277 5.635610 29 C 6.176451 5.530719 7.208145 13.915484 6.306658 30 C 5.916746 5.429095 6.690577 13.790397 6.209213 31 C 4.909435 4.874144 5.366031 12.572106 5.435008 32 H 2.101052 2.151162 6.370088 9.682598 1.081941 33 H 3.232416 2.149299 6.169750 12.299369 3.147101 34 H 3.261645 5.056527 1.907529 8.163361 4.409268 35 H 5.086755 6.131427 3.322087 10.947835 6.144542 36 H 6.908182 8.932335 3.350784 7.717403 8.207325 37 H 6.921441 9.124473 4.073540 5.635896 8.124774 38 H 8.109786 10.340650 5.835955 3.493170 9.151521 39 H 6.645555 8.712931 4.891966 3.494528 7.514851 40 H 5.142512 7.241851 2.525473 5.647407 6.240725 41 H 4.189396 4.576462 4.923847 10.699617 4.596006 42 H 7.124361 6.257618 8.281163 14.916468 7.132385 43 H 6.713661 6.094981 7.452702 14.704883 6.976478 44 H 3.262708 3.955246 4.086048 10.978984 4.118073 45 H 2.525013 4.187243 2.767006 9.223771 3.752450 46 H 5.647717 6.984997 2.990158 9.638252 6.683353 47 H 6.642695 7.932484 3.470412 10.546365 7.752714 48 H 6.086790 6.954805 4.179246 11.326964 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392791 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901005 3.918883 2.564156 1.534454 0.000000 16 C 5.454475 2.969526 2.522589 1.504339 2.481252 17 C 7.214484 4.789553 4.817745 3.915583 4.672558 18 C 6.680887 4.387783 4.270166 3.670775 4.346706 19 C 10.393949 8.972060 8.928115 8.919972 9.263384 20 C 7.399994 5.369001 5.282847 4.933551 5.478302 21 C 8.386611 6.411866 6.528367 6.146311 6.769079 22 C 9.268708 7.491993 7.594965 7.344612 7.885202 23 C 9.275063 7.683405 7.629075 7.543388 7.934276 24 C 8.392748 6.839699 6.597975 6.599053 6.872935 25 C 7.414292 5.641197 5.342754 5.237077 5.562505 26 C 3.319163 2.518453 1.525002 2.538019 2.997950 27 C 3.751908 3.587975 2.534604 3.622779 3.664330 28 C 4.416136 4.729767 3.809702 4.770121 4.655326 29 C 4.715269 5.090069 4.354538 5.125934 5.093481 30 C 4.372314 4.400176 3.851720 4.424446 4.634198 31 C 3.676384 3.114032 2.564716 3.127938 3.614974 32 H 3.132196 4.460723 5.220261 6.637592 7.643312 33 H 1.081055 2.858750 3.601246 4.874322 5.925284 34 H 4.413562 2.665743 1.923669 2.470586 3.066011 35 H 4.906283 2.736236 2.168904 1.093369 2.154248 36 H 8.131656 5.747476 5.877038 4.951741 5.671681 37 H 8.625505 6.564883 6.820697 6.312893 7.046801 38 H 10.103821 8.352749 8.556518 8.275332 8.863588 39 H 8.645601 7.296876 6.939118 7.074754 7.214814 40 H 6.868863 5.155139 4.627114 4.613646 4.791232 41 H 4.046721 3.828657 2.726203 3.862673 3.817612 42 H 5.547964 6.138368 5.438428 6.176510 6.056797 43 H 5.013800 5.081044 4.701132 5.099704 5.346588 44 H 2.717327 1.091099 2.189647 2.811381 4.223506 45 H 3.299563 1.091280 2.177377 2.732850 4.178950 46 H 6.091056 4.227281 2.788535 2.170420 1.092464 47 H 6.849703 4.710597 3.515007 2.171285 1.092981 48 H 5.882898 4.241254 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327709 5.206821 4.270279 1.429011 2.800917 24 C 5.545464 4.944574 3.764667 2.452433 2.425319 25 C 4.161918 3.764109 2.486908 3.718390 1.402643 26 C 3.865294 6.247916 5.756189 10.290605 6.763101 27 C 4.872063 7.236187 6.550398 10.519818 7.365668 28 C 6.126853 8.529532 7.903410 11.853927 8.745429 29 C 6.579276 8.992559 8.553449 12.907456 9.546682 30 C 5.875431 8.224401 7.967952 12.731053 9.097489 31 C 4.534316 6.862765 6.616150 11.491818 7.770046 32 H 6.777149 7.955818 7.073294 8.927413 7.172797 33 H 5.731591 7.623504 7.225559 11.306802 8.092716 34 H 2.423631 4.173432 3.158320 7.100101 3.772272 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607623 2.940727 37 H 4.829013 2.741458 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187453 5.883540 4.634032 2.675956 3.408612 40 H 3.784444 4.035255 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753096 6.897772 42 H 7.643366 10.059192 9.629702 13.924450 10.616715 43 H 6.521785 8.787392 8.671919 13.627369 9.876297 44 H 3.380022 5.139817 5.009006 9.885449 6.130855 45 H 2.556541 3.927150 3.540184 8.132902 4.485790 46 H 2.766994 4.796208 4.187645 8.573821 5.083995 47 H 2.690436 4.482118 4.395359 9.435815 5.582034 48 H 3.436360 5.706863 5.403216 10.241553 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036468 9.077445 9.031275 7.922574 6.712399 27 C 8.698271 9.605495 9.359304 8.137015 7.052984 28 C 10.081523 10.988722 10.717732 9.473264 8.413857 29 C 10.846821 11.853699 11.708773 10.518614 9.377774 30 C 10.332344 11.439373 11.457457 10.361851 9.131783 31 C 8.978977 10.110005 10.189890 9.146958 7.885060 32 H 7.948453 8.400366 8.132944 7.369583 6.859096 33 H 9.105666 10.072777 10.137531 9.239082 8.180535 34 H 5.103334 5.998936 5.846434 4.729981 3.535835 35 H 6.804413 8.074363 8.403206 7.546284 6.171291 36 H 2.932194 4.252798 5.275702 5.288971 4.291937 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247784 9.040379 8.663091 7.389036 6.406330 42 H 11.923891 12.919667 12.745669 11.534804 10.415957 43 H 11.065108 12.224334 12.325168 11.275117 10.012334 44 H 7.095337 8.254074 8.567402 7.791203 6.554832 45 H 5.426126 6.526792 6.825762 6.107359 4.917498 46 H 6.440755 7.428333 7.307562 6.150633 4.920065 47 H 6.779495 7.936267 8.091762 7.127048 5.814700 48 H 7.831982 8.935016 8.935036 7.822230 6.540014 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627970 5.616666 6.436673 7.198429 7.207977 33 H 3.174172 3.707456 4.121330 4.109446 3.623708 34 H 3.195862 3.611647 4.996591 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302187 8.312495 9.600774 10.033372 9.220646 37 H 8.340739 9.143959 10.514578 11.166449 10.527483 38 H 10.055763 10.629478 12.015070 12.850780 12.390344 39 H 8.144755 8.174172 9.455711 10.593243 10.578477 40 H 5.893516 6.117447 7.455321 8.467923 8.313859 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745626 3.996891 4.937646 4.995530 4.059900 45 H 3.463033 4.490932 5.717380 6.142524 5.438014 46 H 3.324188 3.653437 4.731991 5.436516 5.219840 47 H 4.007346 4.726431 5.637065 5.957007 5.402467 48 H 2.666409 3.192197 3.926367 4.232197 3.842986 31 32 33 34 35 31 C 0.000000 32 H 6.472040 0.000000 33 H 3.117168 4.163172 0.000000 34 H 4.434974 5.040325 4.990454 0.000000 35 H 2.835358 7.123707 4.775674 3.474752 0.000000 36 H 7.860922 8.760493 8.544679 5.216188 5.207826 37 H 9.150396 8.403797 9.278453 5.631674 6.818141 38 H 11.044744 9.155405 10.910892 7.022415 8.942667 39 H 9.441240 7.423585 9.517851 5.019225 8.084090 40 H 7.126870 6.494818 7.597414 2.752258 5.630492 41 H 3.369651 5.280822 4.269643 3.172573 4.523808 42 H 3.390748 7.979682 4.876531 6.933495 6.066638 43 H 2.136503 7.996101 4.120419 6.556914 4.579108 44 H 2.813044 5.156232 2.674041 3.644857 2.556623 45 H 4.109390 4.602900 3.785351 2.558476 3.022907 46 H 4.246923 7.426671 6.270258 2.646015 3.063027 47 H 4.426129 8.601578 6.839901 3.874280 2.512201 48 H 3.062288 7.887489 5.749385 3.741839 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312231 0.000000 38 H 4.712222 2.456521 0.000000 39 H 6.302906 4.960175 4.306913 0.000000 40 H 4.764139 4.301286 4.959125 2.472275 0.000000 41 H 8.207929 8.804191 10.086087 7.324585 5.426032 42 H 11.096123 12.249500 13.922129 11.567823 9.485764 43 H 9.734636 11.177287 13.144216 11.543758 9.235814 44 H 6.030726 7.107275 9.061356 8.306329 6.113530 45 H 4.832534 5.528675 7.345072 6.678592 4.606685 46 H 5.807128 6.876377 8.453263 6.377323 4.041506 47 H 5.372227 6.965040 8.864994 7.545715 5.158372 48 H 6.703008 8.111959 9.924060 8.087238 5.702670 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995946 4.538490 0.000000 45 H 4.566541 7.201887 6.089711 1.771813 0.000000 46 H 3.494524 6.390638 6.054389 4.766712 4.410453 47 H 4.896115 6.870055 5.981435 4.905118 4.824665 48 H 3.557316 5.128278 4.538819 4.413942 4.738974 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722072 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692502750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000036 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 3.22D-15 for 3463. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3619 3373. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3119 1485. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000079 0.000000657 0.000000412 2 9 0.000000422 0.000001047 0.000000694 3 9 -0.000000393 0.000000330 -0.000000145 4 8 -0.000000076 -0.000000166 -0.000000062 5 7 0.000000556 -0.000000286 0.000000469 6 7 0.000000697 -0.000000494 0.000000138 7 7 0.000001282 -0.000000559 0.000000531 8 7 -0.000000129 -0.000000094 -0.000000244 9 7 -0.000000451 -0.000002044 -0.000001173 10 6 0.000000946 -0.000000657 0.000000133 11 6 0.000000840 -0.000000197 0.000000491 12 6 0.000000528 0.000000232 0.000000310 13 6 0.000000003 0.000000366 0.000000141 14 6 -0.000000180 0.000000527 0.000000142 15 6 -0.000000637 0.000000910 -0.000000013 16 6 -0.000000151 0.000000603 0.000000230 17 6 -0.000000142 0.000000254 0.000000057 18 6 -0.000000129 0.000000111 -0.000000014 19 6 -0.000000292 -0.000001718 -0.000000910 20 6 -0.000000177 -0.000000501 -0.000000392 21 6 -0.000000073 -0.000000622 -0.000000279 22 6 -0.000000178 -0.000001056 -0.000000502 23 6 -0.000000267 -0.000001336 -0.000000732 24 6 -0.000000425 -0.000001106 -0.000000794 25 6 -0.000000445 -0.000000706 -0.000000606 26 6 -0.000000096 0.000000570 0.000000166 27 6 -0.000000171 0.000000320 0.000000024 28 6 -0.000000318 0.000000571 0.000000081 29 6 -0.000000071 0.000000901 0.000000303 30 6 0.000000086 0.000001080 0.000000589 31 6 0.000000022 0.000000915 0.000000489 32 1 0.000000985 -0.000001134 0.000000112 33 1 0.000000873 0.000000244 0.000000572 34 1 -0.000000144 -0.000000173 -0.000000097 35 1 -0.000000036 0.000000960 0.000000357 36 1 -0.000000011 0.000000241 0.000000107 37 1 0.000000127 -0.000000498 -0.000000120 38 1 0.000000001 -0.000001185 -0.000000495 39 1 -0.000000601 -0.000001317 -0.000000960 40 1 -0.000000489 -0.000000591 -0.000000577 41 1 -0.000000357 0.000000067 -0.000000177 42 1 -0.000000149 0.000001049 0.000000360 43 1 0.000000199 0.000001388 0.000000721 44 1 0.000000623 0.000000493 0.000000589 45 1 0.000000521 0.000000038 0.000000322 46 1 -0.000000768 0.000000539 -0.000000230 47 1 -0.000000765 0.000001042 -0.000000020 48 1 -0.000000670 0.000000985 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 RMS 0.000000607 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 0.000000050 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= -4.09D-12 DEPred=-2.29D-11 R= 1.79D-01 Trust test= 1.79D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00192 0.00257 0.00307 0.00398 0.00522 Eigenvalues --- 0.00798 0.00940 0.01191 0.01388 0.01621 Eigenvalues --- 0.01796 0.01903 0.02042 0.02068 0.02078 Eigenvalues --- 0.02129 0.02138 0.02172 0.02179 0.02184 Eigenvalues --- 0.02185 0.02202 0.02208 0.02214 0.02229 Eigenvalues --- 0.02236 0.02253 0.02262 0.02294 0.02401 Eigenvalues --- 0.02484 0.02495 0.03088 0.04601 0.04628 Eigenvalues --- 0.04861 0.05079 0.05418 0.05538 0.05582 Eigenvalues --- 0.05734 0.05967 0.06519 0.06656 0.07063 Eigenvalues --- 0.07456 0.08518 0.08547 0.09779 0.12607 Eigenvalues --- 0.14920 0.15518 0.15795 0.15885 0.15952 Eigenvalues --- 0.15997 0.15999 0.16000 0.16003 0.16011 Eigenvalues --- 0.16020 0.16074 0.16145 0.16884 0.18344 Eigenvalues --- 0.18852 0.19376 0.20594 0.22017 0.22081 Eigenvalues --- 0.22487 0.22907 0.23207 0.23362 0.23874 Eigenvalues --- 0.24142 0.24503 0.24718 0.24907 0.24971 Eigenvalues --- 0.25073 0.25190 0.25801 0.25973 0.26951 Eigenvalues --- 0.27519 0.29024 0.29365 0.29455 0.30959 Eigenvalues --- 0.32197 0.33514 0.34419 0.34484 0.34540 Eigenvalues --- 0.34622 0.34734 0.34813 0.34986 0.35326 Eigenvalues --- 0.35414 0.35459 0.35483 0.35493 0.35508 Eigenvalues --- 0.35680 0.35894 0.35968 0.36393 0.36768 Eigenvalues --- 0.39724 0.40129 0.40909 0.41718 0.42317 Eigenvalues --- 0.42862 0.44028 0.45370 0.45665 0.46587 Eigenvalues --- 0.46755 0.46812 0.47369 0.47540 0.47723 Eigenvalues --- 0.47989 0.48127 0.49148 0.51344 0.52103 Eigenvalues --- 0.52394 0.53695 0.54618 0.56210 0.59226 Eigenvalues --- 0.62769 0.67633 1.25844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-3.92494173D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91578037D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 -0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 -0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14387 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.283466D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979386 6.699119 2 9 0 -1.993587 10.817064 2.790060 3 9 0 2.391067 9.345633 -0.041707 4 8 0 1.083793 8.428314 4.480285 5 7 0 1.110962 11.214346 5.090828 6 7 0 2.125211 10.941051 5.939625 7 7 0 2.681806 12.650502 4.565855 8 7 0 -0.489284 7.380117 6.492281 9 7 0 3.766240 4.199937 11.972469 10 6 0 3.039721 11.827058 5.584924 11 6 0 1.460339 12.231165 4.281554 12 6 0 -0.109731 10.439023 5.114062 13 6 0 -0.053228 9.196323 4.182438 14 6 0 -1.352501 8.344425 4.379587 15 6 0 -1.369613 7.119281 3.455856 16 6 0 -1.475249 7.895618 5.810161 17 6 0 -2.183640 7.277650 8.054228 18 6 0 -0.864004 7.030443 7.772139 19 6 0 2.981167 4.681993 11.262304 20 6 0 0.123672 6.433773 8.681940 21 6 0 -0.110557 6.363022 10.063670 22 6 0 0.820042 5.787195 10.912886 23 6 0 2.016356 5.273848 10.389999 24 6 0 2.265955 5.345832 9.012367 25 6 0 1.325541 5.921064 8.171992 26 6 0 0.071670 9.646019 2.730610 27 6 0 1.188201 9.284991 1.974451 28 6 0 1.302790 9.709718 0.659446 29 6 0 0.338846 10.493376 0.044090 30 6 0 -0.779695 10.860658 0.785679 31 6 0 -0.892157 10.436135 2.099932 32 1 0 3.997090 11.883996 6.085721 33 1 0 0.802753 12.631560 3.522644 34 1 0 0.898807 7.980888 5.329980 35 1 0 -2.210902 8.979289 4.143889 36 1 0 -2.733836 7.069990 8.960794 37 1 0 -1.020657 6.776427 10.485648 38 1 0 0.630863 5.739936 11.979856 39 1 0 3.190937 4.948832 8.607961 40 1 0 1.514063 5.969934 7.105436 41 1 0 1.960915 8.672301 2.421525 42 1 0 0.461923 10.806421 -0.986575 43 1 0 -1.566288 11.471868 0.357104 44 1 0 -0.941646 11.087928 4.835968 45 1 0 -0.251925 10.115146 6.146427 46 1 0 -0.489830 6.497035 3.635496 47 1 0 -2.264919 6.519247 3.637498 48 1 0 -1.371370 7.427253 2.407454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927243 0.000000 3 F 8.717677 5.423025 0.000000 4 O 4.639108 4.246558 4.795712 0.000000 5 N 5.446915 3.884532 5.610141 2.852275 0.000000 6 N 5.938296 5.186485 6.196158 3.086757 1.350499 7 N 7.632949 5.326747 5.677704 4.515289 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349248 12.699552 13.141907 9.011521 10.178871 10 C 7.218613 5.845129 6.183624 4.073983 2.083185 11 C 6.596216 4.019184 5.280449 3.826612 1.345701 12 C 4.088702 3.015430 5.833648 2.422627 1.446290 13 C 4.036804 2.886262 4.882651 1.404054 2.500585 14 C 2.848712 3.008576 5.879163 2.439818 3.848501 15 C 3.715549 3.808705 5.597527 2.963482 5.059243 16 C 1.737248 4.233737 7.162074 2.932752 4.268475 17 C 1.714648 6.346262 9.526209 4.977270 5.927369 18 C 2.543235 6.358897 8.775636 4.072378 5.347425 19 C 8.188895 11.583014 12.242485 7.976887 9.179129 20 C 3.982879 7.642662 9.472171 4.749098 6.060091 21 C 4.699297 8.734398 10.829254 6.071745 7.053836 22 C 6.073851 9.959739 11.624703 6.958695 7.964606 23 C 6.764699 10.225750 11.204478 6.763508 8.011895 24 C 6.297188 9.316393 9.899006 5.607046 7.152058 25 C 4.981853 7.997038 8.962581 4.469166 6.128494 26 C 5.267919 2.374904 3.627062 2.359780 3.018345 27 C 6.424960 3.624395 2.348501 2.650283 3.666085 28 C 7.595378 4.078214 1.344813 4.035934 4.683786 29 C 7.843984 3.617370 2.352932 4.949673 5.156116 30 C 6.931676 2.343710 3.610208 4.799896 4.715294 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920111 6.824073 4.796505 3.125377 33 H 6.777333 3.413003 5.101437 4.320109 2.136046 34 H 4.099659 4.781321 5.739721 0.977953 3.249223 35 H 2.845766 2.292923 6.231496 3.357343 4.114237 36 H 2.448639 7.257169 10.606046 6.041051 6.850897 37 H 4.423486 8.746166 11.360717 6.574331 7.303629 38 H 6.770153 10.822076 12.673490 7.979730 8.812398 39 H 7.122453 9.755173 9.735934 5.795218 7.480186 40 H 4.926382 7.377042 7.952743 3.622179 5.632493 41 H 6.561040 4.513746 2.589579 2.251081 3.782802 42 H 8.877447 4.504732 2.597744 5.994054 6.125561 43 H 7.374029 2.555509 4.510054 5.769469 5.444459 44 H 4.150933 2.316395 6.159082 3.361913 2.072229 45 H 3.497183 3.845943 6.772781 2.721319 2.044502 46 H 4.208558 4.651741 5.471371 2.630550 5.189754 47 H 3.463569 4.388964 6.572915 3.945719 5.962608 48 H 4.611335 3.467616 4.882059 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452108 6.445455 0.000000 9 N 9.194063 11.289197 7.632529 0.000000 10 C 1.321798 1.358184 5.749127 9.975046 0.000000 11 C 2.203554 1.322366 5.676356 11.356407 2.087228 12 C 2.434862 3.603311 3.376456 10.049233 3.473816 13 C 3.298088 4.422530 2.970542 10.011832 4.295820 14 C 4.612014 5.903611 2.477602 10.051376 5.733514 15 C 5.743590 6.945538 3.172205 10.364953 6.792519 16 C 4.717493 6.437261 1.305051 8.894117 5.990985 17 C 6.038067 8.044181 2.306734 7.760541 7.353780 18 C 5.252272 7.378217 1.378668 6.862485 6.559763 19 C 8.260713 10.412934 6.486681 1.163207 9.126228 20 C 5.642872 7.882508 2.462903 5.393135 6.868943 21 C 6.554751 8.806570 3.732659 4.832391 7.735575 22 C 7.280043 9.531839 4.877857 3.510297 8.354286 23 C 7.206585 9.422234 5.089873 2.592218 8.190274 24 C 6.384985 8.561694 4.252116 3.510859 7.372406 25 C 5.551865 7.754290 2.871211 4.833520 6.671739 26 C 4.023918 4.382676 4.427092 11.345555 4.659760 27 C 4.398082 4.502542 5.182016 11.509319 4.788083 28 C 5.483872 5.080347 6.531502 12.822276 5.635636 29 C 6.176476 5.530734 7.208145 13.915482 6.306685 30 C 5.916765 5.429112 6.690576 13.790395 6.209237 31 C 4.909449 4.874157 5.366030 12.572104 5.435025 32 H 2.101052 2.151162 6.370069 9.682554 1.081941 33 H 3.232416 2.149299 6.169746 12.299352 3.147101 34 H 3.261640 5.056507 1.907528 8.163359 4.409255 35 H 5.086753 6.131431 3.322087 10.947835 6.144543 36 H 6.908178 8.932345 3.350784 7.717408 8.207324 37 H 6.921481 9.124524 4.073547 5.635895 8.124816 38 H 8.109813 10.340682 5.835958 3.493170 9.151547 39 H 6.645485 8.712838 4.891960 3.494529 7.514760 40 H 5.142433 7.241759 2.525465 5.647407 6.240632 41 H 4.189421 4.576452 4.923846 10.699615 4.596021 42 H 7.124388 6.257635 8.281162 14.916466 7.132415 43 H 6.713678 6.095003 7.452701 14.704881 6.976502 44 H 3.262705 3.955250 4.086058 10.978991 4.118073 45 H 2.525007 4.187244 2.767010 9.223780 3.752447 46 H 5.647718 6.984983 2.990159 9.638252 6.683348 47 H 6.642694 7.932479 3.470412 10.546366 7.752711 48 H 6.086797 6.954801 4.179247 11.326964 6.993735 11 12 13 14 15 11 C 0.000000 12 C 2.523879 0.000000 13 C 3.392783 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900997 3.918882 2.564155 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214497 4.789567 4.817750 3.915583 4.672552 18 C 6.680888 4.387792 4.270169 3.670775 4.346704 19 C 10.393931 8.972063 8.928115 8.919972 9.263384 20 C 7.399989 5.369009 5.282849 4.933551 5.478300 21 C 8.386638 6.411896 6.528382 6.146315 6.769073 22 C 9.268727 7.492018 7.594977 7.344615 7.885197 23 C 9.275048 7.683409 7.629075 7.543388 7.934276 24 C 8.392701 6.839682 6.597962 6.599049 6.872939 25 C 7.414247 5.641178 5.342739 5.237073 5.562510 26 C 3.319158 2.518453 1.525002 2.538018 2.997947 27 C 3.751896 3.587976 2.534604 3.622777 3.664325 28 C 4.416128 4.729768 3.809702 4.770119 4.655320 29 C 4.715269 5.090069 4.354538 5.125932 5.093477 30 C 4.372321 4.400174 3.851719 4.424444 4.634194 31 C 3.676391 3.114030 2.564716 3.127937 3.614971 32 H 3.132196 4.460722 5.220264 6.637589 7.643311 33 H 1.081055 2.858751 3.601234 4.874320 5.925273 34 H 4.413544 2.665744 1.923670 2.470586 3.066013 35 H 4.906288 2.736235 2.168904 1.093369 2.154248 36 H 8.131674 5.747492 5.877043 4.951741 5.671673 37 H 8.625561 6.564932 6.820723 6.312902 7.046793 38 H 10.103858 8.352786 8.556537 8.275337 8.863581 39 H 8.645527 7.296844 6.939095 7.074746 7.214821 40 H 6.868785 5.155097 4.627083 4.613638 4.791243 41 H 4.046702 3.828659 2.726204 3.862672 3.817607 42 H 5.547965 6.138367 5.438428 6.176508 6.056792 43 H 5.013812 5.081041 4.701131 5.099703 5.346584 44 H 2.717333 1.091099 2.189648 2.811386 4.223509 45 H 3.299566 1.091280 2.177376 2.732846 4.178948 46 H 6.091042 4.227280 2.788534 2.170420 1.092464 47 H 6.849698 4.710597 3.515006 2.171285 1.092981 48 H 5.882891 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699282 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028544 2.502848 3.717706 1.403228 22 C 5.979266 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429011 2.800918 24 C 5.545462 4.944577 3.764667 2.452433 2.425319 25 C 4.161915 3.764113 2.486908 3.718390 1.402643 26 C 3.865294 6.247920 5.756191 10.290604 6.763102 27 C 4.872063 7.236188 6.550399 10.519816 7.365669 28 C 6.126852 8.529533 7.903411 11.853926 8.745429 29 C 6.579275 8.992560 8.553450 12.907454 9.546682 30 C 5.875430 8.224404 7.967953 12.731051 9.097490 31 C 4.534315 6.862769 6.616151 11.491817 7.770047 32 H 6.777137 7.955807 7.073275 8.927372 7.172772 33 H 5.731594 7.623526 7.225566 11.306788 8.092716 34 H 2.423631 4.173433 3.158320 7.100099 3.772272 35 H 2.119431 4.264630 4.333167 9.802865 5.702964 36 H 3.491732 1.080602 2.216019 6.607628 2.940729 37 H 4.829019 2.741452 2.729871 4.583060 2.163391 38 H 6.866427 5.069176 4.648109 2.675454 3.408065 39 H 6.187450 5.883544 4.634032 2.675957 3.408612 40 H 3.784440 4.035261 2.687820 4.592466 2.152603 41 H 4.888078 7.130899 6.269364 9.753094 6.897772 42 H 7.643365 10.059192 9.629703 13.924448 10.616716 43 H 6.521785 8.787395 8.671920 13.627368 9.876298 44 H 3.380033 5.139841 5.009023 9.885457 6.130870 45 H 2.556541 3.927164 3.540194 8.132911 4.485801 46 H 2.766993 4.796201 4.187642 8.573821 5.083993 47 H 2.690435 4.482107 4.395355 9.435815 5.582031 48 H 3.436360 5.706857 5.403215 10.241553 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036482 9.077457 9.031274 7.922561 6.712385 27 C 8.698284 9.605506 9.359303 8.137002 7.052970 28 C 10.081535 10.988733 10.717731 9.473251 8.413843 29 C 10.846833 11.853710 11.708772 10.518601 9.377761 30 C 10.332357 11.439384 11.457456 10.361838 9.131770 31 C 8.978991 10.110016 10.189890 9.146945 7.885046 32 H 7.948459 8.400366 8.132907 7.369510 6.859028 33 H 9.105698 10.072801 10.137520 9.239040 8.180495 34 H 5.103345 5.998944 5.846432 4.729967 3.535818 35 H 6.804419 8.074367 8.403207 7.546279 6.171287 36 H 2.932189 4.252796 5.275706 5.288978 4.291944 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247796 9.040389 8.663090 7.389022 6.406315 42 H 11.923903 12.919677 12.745668 11.534792 10.415944 43 H 11.065120 12.224345 12.325168 11.275105 10.012321 44 H 7.095373 8.254105 8.567412 7.791192 6.554821 45 H 5.426161 6.526822 6.825772 6.107347 4.917483 46 H 6.440748 7.428327 7.307562 6.150639 4.920072 47 H 6.779482 7.936256 8.091761 7.127057 5.814711 48 H 7.831979 8.935013 8.935035 7.822233 6.540018 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446002 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627986 5.616691 6.436707 7.198464 7.208006 33 H 3.174154 3.707424 4.121298 4.109426 3.623702 34 H 3.195863 3.611649 4.996593 5.879353 5.635700 35 H 2.766228 4.043985 5.002089 5.059844 4.106760 36 H 7.302191 8.312497 9.600775 10.033373 9.220648 37 H 8.340764 9.143983 10.514601 11.166472 10.527507 38 H 10.055781 10.629496 12.015088 12.850798 12.390362 39 H 8.144731 8.174147 9.455687 10.593219 10.578454 40 H 5.893487 6.117417 7.455293 8.467897 8.313834 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745622 3.996888 4.937640 4.995523 4.059892 45 H 3.463033 4.490936 5.717383 6.142523 5.438010 46 H 3.324184 3.653431 4.731985 5.436510 5.219835 47 H 4.007343 4.726426 5.637059 5.957002 5.402463 48 H 2.666406 3.192192 3.926360 4.232191 3.842981 31 32 33 34 35 31 C 0.000000 32 H 6.472059 0.000000 33 H 3.117166 4.163172 0.000000 34 H 4.434974 5.040313 4.990435 0.000000 35 H 2.835356 7.123707 4.775683 3.474752 0.000000 36 H 7.860925 8.760484 8.544706 5.216190 5.207827 37 H 9.150421 8.403833 9.278515 5.631694 6.818152 38 H 11.044762 9.155424 10.910934 7.022429 8.942674 39 H 9.441217 7.423481 9.517782 5.019202 8.084082 40 H 7.126844 6.494719 7.597343 2.752221 5.630483 41 H 3.369651 5.280845 4.269606 3.172575 4.523807 42 H 3.390748 7.979721 4.876511 6.933497 6.066636 43 H 2.136503 7.996129 4.120423 6.556915 4.579106 44 H 2.813037 5.156231 2.674051 3.644861 2.556627 45 H 4.109386 4.602895 3.785356 2.558481 3.022899 46 H 4.246920 7.426668 6.270239 2.646017 3.063027 47 H 4.426126 8.601575 6.839896 3.874281 2.512201 48 H 3.062284 7.887495 5.749372 3.741841 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312216 0.000000 38 H 4.712216 2.456520 0.000000 39 H 6.302915 4.960174 4.306913 0.000000 40 H 4.764150 4.301287 4.959125 2.472274 0.000000 41 H 8.207931 8.804214 10.086104 7.324559 5.426000 42 H 11.096124 12.249523 13.922147 11.567800 9.485739 43 H 9.734638 11.177311 13.144234 11.543736 9.235790 44 H 6.030752 7.107332 9.061399 8.306303 6.113497 45 H 4.832549 5.528729 7.345113 6.678567 4.606647 46 H 5.807120 6.876367 8.453254 6.377334 4.041522 47 H 5.372215 6.965019 8.864978 7.545732 5.158395 48 H 6.703001 8.111954 9.924055 8.087243 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995937 4.538481 0.000000 45 H 4.566547 7.201886 6.089705 1.771813 0.000000 46 H 3.494518 6.390632 6.054385 4.766714 4.410453 47 H 4.896110 6.870049 5.981431 4.905123 4.824662 48 H 3.557311 5.128272 4.538815 4.413942 4.738971 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293475 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693997278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000027 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1190. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1398 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1613. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2829 405. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000088 0.000000740 0.000000286 2 9 0.000000243 0.000001126 0.000000618 3 9 -0.000000449 0.000000362 -0.000000114 4 8 -0.000000150 0.000000062 -0.000000319 5 7 0.000000859 0.000000026 0.000000246 6 7 0.000000778 -0.000000662 0.000000294 7 7 0.000000848 -0.000000445 0.000000202 8 7 -0.000000277 0.000000223 0.000000004 9 7 -0.000000410 -0.000002051 -0.000001141 10 6 0.000000858 -0.000000944 0.000000323 11 6 0.000000853 -0.000000079 0.000000540 12 6 0.000000546 0.000000083 0.000000375 13 6 0.000000075 0.000000432 0.000000163 14 6 -0.000000203 0.000000625 0.000000196 15 6 -0.000000637 0.000000762 -0.000000014 16 6 -0.000000096 0.000000291 0.000000032 17 6 0.000000063 0.000000352 0.000000044 18 6 -0.000000129 -0.000000264 -0.000000084 19 6 -0.000000380 -0.000001717 -0.000000975 20 6 -0.000000202 -0.000000444 -0.000000313 21 6 -0.000000026 -0.000000661 -0.000000377 22 6 -0.000000000 -0.000001055 -0.000000553 23 6 -0.000000380 -0.000001257 -0.000000747 24 6 -0.000000516 -0.000001140 -0.000000771 25 6 -0.000000350 -0.000000751 -0.000000500 26 6 0.000000090 0.000000473 0.000000284 27 6 -0.000000228 0.000000355 0.000000032 28 6 -0.000000268 0.000000522 0.000000122 29 6 -0.000000101 0.000000911 0.000000331 30 6 0.000000082 0.000001100 0.000000504 31 6 0.000000153 0.000000939 0.000000445 32 1 0.000001063 -0.000001114 0.000000133 33 1 0.000000957 0.000000172 0.000000698 34 1 -0.000000224 -0.000000156 -0.000000061 35 1 -0.000000031 0.000000932 0.000000413 36 1 0.000000045 0.000000279 0.000000160 37 1 0.000000116 -0.000000440 -0.000000125 38 1 0.000000026 -0.000001169 -0.000000508 39 1 -0.000000626 -0.000001338 -0.000000934 40 1 -0.000000530 -0.000000630 -0.000000565 41 1 -0.000000316 0.000000050 -0.000000162 42 1 -0.000000146 0.000001042 0.000000379 43 1 0.000000199 0.000001387 0.000000727 44 1 0.000000659 0.000000434 0.000000585 45 1 0.000000527 0.000000085 0.000000365 46 1 -0.000000800 0.000000545 -0.000000248 47 1 -0.000000796 0.000001011 -0.000000030 48 1 -0.000000683 0.000000994 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002051 RMS 0.000000608 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 0.000000050 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= 4.55D-13 DEPred=-1.28D-11 R=-3.54D-02 Trust test=-3.54D-02 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00190 0.00266 0.00304 0.00398 0.00495 Eigenvalues --- 0.00801 0.00944 0.01220 0.01371 0.01623 Eigenvalues --- 0.01795 0.01907 0.02044 0.02068 0.02077 Eigenvalues --- 0.02128 0.02139 0.02172 0.02180 0.02182 Eigenvalues --- 0.02185 0.02202 0.02209 0.02214 0.02229 Eigenvalues --- 0.02236 0.02253 0.02262 0.02294 0.02401 Eigenvalues --- 0.02484 0.02494 0.03100 0.04608 0.04627 Eigenvalues --- 0.04899 0.05088 0.05411 0.05539 0.05583 Eigenvalues --- 0.05729 0.05981 0.06505 0.06662 0.07059 Eigenvalues --- 0.07453 0.08501 0.08548 0.09792 0.12599 Eigenvalues --- 0.14898 0.15520 0.15805 0.15898 0.15953 Eigenvalues --- 0.15997 0.15999 0.16000 0.16003 0.16011 Eigenvalues --- 0.16021 0.16078 0.16142 0.16869 0.18420 Eigenvalues --- 0.18871 0.19358 0.20654 0.22025 0.22106 Eigenvalues --- 0.22521 0.22908 0.23184 0.23351 0.23861 Eigenvalues --- 0.24116 0.24562 0.24720 0.24902 0.24969 Eigenvalues --- 0.25074 0.25170 0.25799 0.25973 0.26997 Eigenvalues --- 0.27505 0.28976 0.29380 0.29473 0.30952 Eigenvalues --- 0.32195 0.33505 0.34435 0.34487 0.34540 Eigenvalues --- 0.34636 0.34733 0.34814 0.34991 0.35327 Eigenvalues --- 0.35414 0.35459 0.35482 0.35494 0.35507 Eigenvalues --- 0.35682 0.35884 0.35967 0.36393 0.36770 Eigenvalues --- 0.39723 0.40155 0.40895 0.41720 0.42323 Eigenvalues --- 0.42878 0.44071 0.45366 0.45690 0.46583 Eigenvalues --- 0.46790 0.46811 0.47412 0.47537 0.47731 Eigenvalues --- 0.47992 0.48140 0.49165 0.51403 0.52095 Eigenvalues --- 0.52305 0.53680 0.54583 0.56162 0.59244 Eigenvalues --- 0.62739 0.67655 1.25850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.78359856D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89887481D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 -0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 -0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.171402D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979389 6.699118 2 9 0 -1.993586 10.817059 2.790058 3 9 0 2.391081 9.345647 -0.041698 4 8 0 1.083796 8.428310 4.480284 5 7 0 1.110954 11.214348 5.090828 6 7 0 2.125217 10.941051 5.939607 7 7 0 2.681776 12.650528 4.565855 8 7 0 -0.489283 7.380108 6.492277 9 7 0 3.766233 4.199927 11.972471 10 6 0 3.039713 11.827072 5.584907 11 6 0 1.460310 12.231184 4.281565 12 6 0 -0.109732 10.439015 5.114067 13 6 0 -0.053227 9.196318 4.182439 14 6 0 -1.352499 8.344418 4.379583 15 6 0 -1.369606 7.119274 3.455852 16 6 0 -1.475248 7.895610 5.810157 17 6 0 -2.183636 7.277655 8.054229 18 6 0 -0.864002 7.030441 7.772138 19 6 0 2.981162 4.681984 11.262305 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110539 6.363057 10.063674 22 6 0 0.820058 5.787229 10.912891 23 6 0 2.016352 5.273842 10.389999 24 6 0 2.265934 5.345787 9.012363 25 6 0 1.325523 5.921022 8.171986 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188209 9.284997 1.974456 28 6 0 1.302800 9.709727 0.659453 29 6 0 0.338856 10.493384 0.044095 30 6 0 -0.779688 10.860660 0.785681 31 6 0 -0.892153 10.436134 2.099933 32 1 0 3.997089 11.884013 6.085692 33 1 0 0.802709 12.631584 3.522670 34 1 0 0.898809 7.980882 5.329978 35 1 0 -2.210900 8.979280 4.143885 36 1 0 -2.733830 7.070000 8.960798 37 1 0 -1.020623 6.776495 10.485654 38 1 0 0.630893 5.740000 11.979865 39 1 0 3.190902 4.948756 8.607954 40 1 0 1.514031 5.969863 7.105427 41 1 0 1.960923 8.672308 2.421531 42 1 0 0.461936 10.806431 -0.986569 43 1 0 -1.566282 11.471869 0.357105 44 1 0 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6.346258 9.526209 4.977268 5.927362 18 C 2.543235 6.358896 8.775635 4.072377 5.347425 19 C 8.188894 11.583015 12.242485 7.976890 9.179139 20 C 3.982879 7.642662 9.472170 4.749098 6.060093 21 C 4.699298 8.734386 10.829242 6.071733 7.053812 22 C 6.073851 9.959729 11.624692 6.958685 7.964588 23 C 6.764698 10.225751 11.204478 6.763510 8.011903 24 C 6.297186 9.316406 9.899018 5.607061 7.152092 25 C 4.981851 7.997051 8.962593 4.469182 6.128530 26 C 5.267916 2.374904 3.627062 2.359779 3.018340 27 C 6.424959 3.624395 2.348501 2.650281 3.666080 28 C 7.595378 4.078214 1.344813 4.035932 4.683778 29 C 7.843984 3.617370 2.352932 4.949671 5.156107 30 C 6.931674 2.343710 3.610207 4.799895 4.715285 31 C 5.611305 1.354449 4.068829 3.688062 3.682867 32 H 8.006223 6.920100 6.824036 4.796508 3.125377 33 H 6.777309 3.412988 5.101473 4.320132 2.136046 34 H 4.099659 4.781322 5.739718 0.977953 3.249231 35 H 2.845765 2.292925 6.231497 3.357343 4.114237 36 H 2.448640 7.257165 10.606046 6.041049 6.850887 37 H 4.423487 8.746143 11.360696 6.574309 7.303582 38 H 6.770154 10.822060 12.673473 7.979714 8.812365 39 H 7.122451 9.755194 9.735956 5.795244 7.480241 40 H 4.926380 7.377065 7.952768 3.622214 5.632557 41 H 6.561039 4.513747 2.589579 2.251078 3.782798 42 H 8.877447 4.504732 2.597744 5.994052 6.125551 43 H 7.374027 2.555508 4.510054 5.769468 5.444450 44 H 4.150911 2.316402 6.159086 3.361913 2.072228 45 H 3.497176 3.845952 6.772777 2.721315 2.044502 46 H 4.208565 4.651744 5.471377 2.630550 5.189757 47 H 3.463579 4.388965 6.572921 3.945719 5.962609 48 H 4.611340 3.467618 4.882065 3.365497 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452120 6.445468 0.000000 9 N 9.194081 11.289228 7.632529 0.000000 10 C 1.321798 1.358184 5.749142 9.975077 0.000000 11 C 2.203554 1.322365 5.676364 11.356426 2.087228 12 C 2.434862 3.603310 3.376453 10.049230 3.473816 13 C 3.298083 4.422535 2.970542 10.011833 4.295819 14 C 4.612015 5.903614 2.477602 10.051376 5.733517 15 C 5.743588 6.945544 3.172204 10.364952 6.792521 16 C 4.717501 6.437265 1.305051 8.894117 5.990994 17 C 6.038071 8.044175 2.306734 7.760539 7.353783 18 C 5.252282 7.378223 1.378668 6.862484 6.559775 19 C 8.260731 10.412962 6.486681 1.163207 9.126257 20 C 5.642884 7.882520 2.462903 5.393134 6.868960 21 C 6.554736 8.806551 3.732655 4.832391 7.735561 22 C 7.280032 9.531827 4.877854 3.510297 8.354280 23 C 7.206601 9.422258 5.089873 2.592218 8.190300 24 C 6.385030 8.561752 4.252119 3.510859 7.372465 25 C 5.551911 7.754345 2.871215 4.833520 6.671796 26 C 4.023903 4.382673 4.427093 11.345556 4.659747 27 C 4.398059 4.502543 5.182016 11.509320 4.788065 28 C 5.483845 5.080341 6.531503 12.822276 5.635611 29 C 6.176452 5.530720 7.208145 13.915483 6.306659 30 C 5.916747 5.429095 6.690577 13.790396 6.209214 31 C 4.909436 4.874144 5.366030 12.572105 5.435009 32 H 2.101052 2.151162 6.370087 9.682595 1.081941 33 H 3.232416 2.149299 6.169750 12.299368 3.147101 34 H 3.261644 5.056526 1.907529 8.163360 4.409267 35 H 5.086755 6.131427 3.322087 10.947835 6.144542 36 H 6.908181 8.932335 3.350784 7.717404 8.207325 37 H 6.921443 9.124475 4.073540 5.635896 8.124776 38 H 8.109787 10.340651 5.835955 3.493170 9.151522 39 H 6.645551 8.712925 4.891965 3.494528 7.514846 40 H 5.142508 7.241846 2.525472 5.647407 6.240720 41 H 4.189397 4.576461 4.923846 10.699616 4.596006 42 H 7.124363 6.257619 8.281162 14.916467 7.132386 43 H 6.713662 6.094982 7.452702 14.704883 6.976479 44 H 3.262708 3.955246 4.086049 10.978984 4.118073 45 H 2.525013 4.187243 2.767006 9.223772 3.752450 46 H 5.647716 6.984995 2.990158 9.638251 6.683352 47 H 6.642695 7.932483 3.470412 10.546365 7.752714 48 H 6.086790 6.954804 4.179246 11.326963 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392791 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901004 3.918883 2.564156 1.534454 0.000000 16 C 5.454475 2.969526 2.522589 1.504339 2.481252 17 C 7.214484 4.789554 4.817745 3.915583 4.672558 18 C 6.680887 4.387783 4.270166 3.670775 4.346705 19 C 10.393948 8.972060 8.928115 8.919972 9.263384 20 C 7.399993 5.369002 5.282847 4.933551 5.478301 21 C 8.386612 6.411868 6.528367 6.146311 6.769079 22 C 9.268709 7.491995 7.594966 7.344612 7.885202 23 C 9.275062 7.683405 7.629075 7.543387 7.934276 24 C 8.392745 6.839698 6.597974 6.599052 6.872934 25 C 7.414290 5.641196 5.342753 5.237077 5.562505 26 C 3.319162 2.518453 1.525002 2.538019 2.997950 27 C 3.751907 3.587975 2.534603 3.622778 3.664329 28 C 4.416135 4.729767 3.809702 4.770121 4.655325 29 C 4.715269 5.090069 4.354538 5.125934 5.093481 30 C 4.372314 4.400176 3.851719 4.424446 4.634197 31 C 3.676385 3.114032 2.564716 3.127938 3.614974 32 H 3.132196 4.460723 5.220261 6.637592 7.643311 33 H 1.081055 2.858750 3.601246 4.874322 5.925283 34 H 4.413561 2.665744 1.923669 2.470586 3.066011 35 H 4.906283 2.736236 2.168904 1.093369 2.154248 36 H 8.131657 5.747477 5.877038 4.951741 5.671680 37 H 8.625508 6.564886 6.820698 6.312893 7.046801 38 H 10.103822 8.352751 8.556519 8.275332 8.863588 39 H 8.645597 7.296874 6.939117 7.074753 7.214814 40 H 6.868859 5.155137 4.627112 4.613646 4.791232 41 H 4.046720 3.828657 2.726203 3.862673 3.817611 42 H 5.547964 6.138368 5.438428 6.176510 6.056796 43 H 5.013801 5.081044 4.701132 5.099704 5.346587 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177376 2.732850 4.178950 46 H 6.091055 4.227280 2.788535 2.170420 1.092464 47 H 6.849703 4.710597 3.515007 2.171285 1.092981 48 H 5.882897 4.241254 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327709 5.206822 4.270279 1.429011 2.800917 24 C 5.545464 4.944574 3.764667 2.452433 2.425319 25 C 4.161918 3.764109 2.486908 3.718390 1.402643 26 C 3.865294 6.247916 5.756189 10.290605 6.763101 27 C 4.872063 7.236186 6.550397 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853927 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546681 30 C 5.875431 8.224401 7.967952 12.731052 9.097489 31 C 4.534316 6.862765 6.616150 11.491817 7.770046 32 H 6.777149 7.955817 7.073292 8.927410 7.172796 33 H 5.731591 7.623505 7.225559 11.306801 8.092716 34 H 2.423631 4.173432 3.158320 7.100101 3.772272 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829014 2.741457 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187453 5.883540 4.634031 2.675956 3.408612 40 H 3.784444 4.035255 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269363 9.753095 6.897771 42 H 7.643366 10.059192 9.629702 13.924449 10.616715 43 H 6.521785 8.787392 8.671919 13.627368 9.876297 44 H 3.380023 5.139818 5.009007 9.885449 6.130856 45 H 2.556542 3.927151 3.540184 8.132903 4.485791 46 H 2.766994 4.796207 4.187645 8.573820 5.083994 47 H 2.690436 4.482117 4.395359 9.435814 5.582034 48 H 3.436360 5.706862 5.403216 10.241552 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036469 9.077446 9.031274 7.922573 6.712398 27 C 8.698271 9.605495 9.359303 8.137014 7.052983 28 C 10.081523 10.988722 10.717731 9.473262 8.413855 29 C 10.846821 11.853699 11.708772 10.518613 9.377773 30 C 10.332345 11.439374 11.457456 10.361850 9.131782 31 C 8.978978 10.110005 10.189890 9.146957 7.885059 32 H 7.948453 8.400366 8.132942 7.369579 6.859092 33 H 9.105668 10.072778 10.137530 9.239080 8.180533 34 H 5.103334 5.998936 5.846433 4.729980 3.535834 35 H 6.804413 8.074363 8.403206 7.546283 6.171291 36 H 2.932194 4.252798 5.275702 5.288971 4.291937 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247784 9.040378 8.663090 7.389035 6.406328 42 H 11.923891 12.919667 12.745668 11.534803 10.415956 43 H 11.065108 12.224335 12.325168 11.275116 10.012333 44 H 7.095339 8.254075 8.567403 7.791202 6.554832 45 H 5.426128 6.526794 6.825763 6.107358 4.917497 46 H 6.440754 7.428333 7.307562 6.150633 4.920065 47 H 6.779495 7.936267 8.091762 7.127048 5.814700 48 H 7.831982 8.935016 8.935035 7.822229 6.540014 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627970 5.616667 6.436674 7.198431 7.207979 33 H 3.174171 3.707455 4.121329 4.109445 3.623708 34 H 3.195862 3.611647 4.996591 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302187 8.312495 9.600774 10.033372 9.220646 37 H 8.340740 9.143960 10.514579 11.166450 10.527484 38 H 10.055764 10.629478 12.015070 12.850780 12.390345 39 H 8.144753 8.174170 9.455709 10.593241 10.578476 40 H 5.893515 6.117445 7.455318 8.467921 8.313857 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745626 3.996891 4.937645 4.995530 4.059900 45 H 3.463033 4.490932 5.717380 6.142524 5.438014 46 H 3.324187 3.653436 4.731991 5.436515 5.219839 47 H 4.007346 4.726431 5.637064 5.957007 5.402467 48 H 2.666409 3.192197 3.926366 4.232196 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472041 0.000000 33 H 3.117168 4.163172 0.000000 34 H 4.434974 5.040324 4.990453 0.000000 35 H 2.835358 7.123708 4.775675 3.474752 0.000000 36 H 7.860922 8.760492 8.544680 5.216188 5.207826 37 H 9.150397 8.403799 9.278456 5.631674 6.818141 38 H 11.044745 9.155405 10.910894 7.022416 8.942668 39 H 9.441238 7.423579 9.517848 5.019223 8.084089 40 H 7.126869 6.494813 7.597410 2.752256 5.630491 41 H 3.369651 5.280823 4.269641 3.172573 4.523808 42 H 3.390748 7.979684 4.876530 6.933495 6.066638 43 H 2.136503 7.996103 4.120419 6.556914 4.579108 44 H 2.813043 5.156232 2.674041 3.644858 2.556623 45 H 4.109390 4.602899 3.785351 2.558477 3.022907 46 H 4.246923 7.426670 6.270257 2.646015 3.063027 47 H 4.426129 8.601578 6.839901 3.874280 2.512201 48 H 3.062288 7.887489 5.749384 3.741839 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312231 0.000000 38 H 4.712221 2.456521 0.000000 39 H 6.302906 4.960175 4.306913 0.000000 40 H 4.764140 4.301286 4.959125 2.472275 0.000000 41 H 8.207929 8.804192 10.086087 7.324583 5.426029 42 H 11.096123 12.249501 13.922129 11.567821 9.485762 43 H 9.734636 11.177288 13.144217 11.543756 9.235813 44 H 6.030727 7.107278 9.061358 8.306328 6.113529 45 H 4.832534 5.528677 7.345074 6.678591 4.606683 46 H 5.807128 6.876376 8.453262 6.377323 4.041507 47 H 5.372227 6.965039 8.864993 7.545716 5.158372 48 H 6.703008 8.111959 9.924059 8.087238 5.702670 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995945 4.538489 0.000000 45 H 4.566541 7.201887 6.089710 1.771813 0.000000 46 H 3.494523 6.390637 6.054388 4.766712 4.410453 47 H 4.896115 6.870054 5.981434 4.905118 4.824665 48 H 3.557315 5.128278 4.538818 4.413942 4.738974 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722072 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693002326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 1010. 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 3.33D-15 for 1010. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2423 1733. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000066 0.000000664 0.000000383 2 9 0.000000413 0.000001056 0.000000691 3 9 -0.000000399 0.000000332 -0.000000142 4 8 -0.000000112 -0.000000153 -0.000000027 5 7 0.000000611 -0.000000276 0.000000488 6 7 0.000000667 -0.000000459 0.000000083 7 7 0.000001267 -0.000000486 0.000000460 8 7 -0.000000177 -0.000000057 -0.000000238 9 7 -0.000000395 -0.000002076 -0.000001122 10 6 0.000000927 -0.000000749 0.000000220 11 6 0.000000835 -0.000000245 0.000000514 12 6 0.000000545 0.000000217 0.000000341 13 6 0.000000025 0.000000360 0.000000147 14 6 -0.000000180 0.000000574 0.000000154 15 6 -0.000000635 0.000000882 -0.000000029 16 6 -0.000000108 0.000000584 0.000000207 17 6 -0.000000141 0.000000246 0.000000084 18 6 -0.000000140 0.000000102 -0.000000062 19 6 -0.000000597 -0.000001538 -0.000001185 20 6 -0.000000182 -0.000000497 -0.000000371 21 6 -0.000000043 -0.000000660 -0.000000202 22 6 0.000000031 -0.000001144 -0.000000573 23 6 -0.000000189 -0.000001379 -0.000000654 24 6 -0.000000453 -0.000001129 -0.000000567 25 6 -0.000000359 -0.000000745 -0.000000587 26 6 -0.000000088 0.000000560 0.000000160 27 6 -0.000000187 0.000000329 0.000000023 28 6 -0.000000297 0.000000554 0.000000091 29 6 -0.000000080 0.000000906 0.000000293 30 6 0.000000073 0.000001089 0.000000580 31 6 0.000000041 0.000000907 0.000000500 32 1 0.000000991 -0.000001118 0.000000105 33 1 0.000000885 0.000000240 0.000000570 34 1 -0.000000144 -0.000000150 -0.000000131 35 1 -0.000000030 0.000000955 0.000000361 36 1 -0.000000006 0.000000241 0.000000116 37 1 0.000000101 -0.000000493 -0.000000129 38 1 -0.000000020 -0.000001185 -0.000000538 39 1 -0.000000633 -0.000001283 -0.000000965 40 1 -0.000000497 -0.000000574 -0.000000592 41 1 -0.000000353 0.000000070 -0.000000182 42 1 -0.000000148 0.000001049 0.000000358 43 1 0.000000200 0.000001390 0.000000720 44 1 0.000000617 0.000000491 0.000000583 45 1 0.000000516 0.000000041 0.000000311 46 1 -0.000000774 0.000000538 -0.000000233 47 1 -0.000000771 0.000001038 -0.000000020 48 1 -0.000000673 0.000000981 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000607 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 0.000000059 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= 3.59D-11 DEPred=-1.17D-11 R=-3.07D+00 Trust test=-3.07D+00 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00191 0.00253 0.00308 0.00398 0.00535 Eigenvalues --- 0.00795 0.00938 0.01181 0.01396 0.01621 Eigenvalues --- 0.01796 0.01905 0.02041 0.02068 0.02077 Eigenvalues --- 0.02129 0.02138 0.02172 0.02178 0.02183 Eigenvalues --- 0.02186 0.02202 0.02208 0.02215 0.02229 Eigenvalues --- 0.02236 0.02253 0.02262 0.02294 0.02399 Eigenvalues --- 0.02484 0.02495 0.03088 0.04602 0.04628 Eigenvalues --- 0.04849 0.05083 0.05421 0.05539 0.05581 Eigenvalues --- 0.05752 0.05964 0.06510 0.06665 0.07066 Eigenvalues --- 0.07455 0.08522 0.08551 0.09777 0.12607 Eigenvalues --- 0.14935 0.15517 0.15796 0.15867 0.15952 Eigenvalues --- 0.15996 0.15999 0.16001 0.16003 0.16013 Eigenvalues --- 0.16021 0.16078 0.16146 0.16881 0.18318 Eigenvalues --- 0.18851 0.19351 0.20613 0.22006 0.22069 Eigenvalues --- 0.22449 0.22910 0.23181 0.23363 0.23870 Eigenvalues --- 0.24125 0.24524 0.24720 0.24899 0.24968 Eigenvalues --- 0.25073 0.25175 0.25802 0.25969 0.26923 Eigenvalues --- 0.27498 0.29047 0.29371 0.29458 0.30981 Eigenvalues --- 0.32211 0.33513 0.34419 0.34486 0.34538 Eigenvalues --- 0.34608 0.34730 0.34813 0.35018 0.35327 Eigenvalues --- 0.35414 0.35460 0.35479 0.35493 0.35513 Eigenvalues --- 0.35681 0.35901 0.35967 0.36385 0.36757 Eigenvalues --- 0.39717 0.40153 0.40788 0.41718 0.42322 Eigenvalues --- 0.42866 0.44015 0.45366 0.45752 0.46593 Eigenvalues --- 0.46758 0.46812 0.47397 0.47542 0.47720 Eigenvalues --- 0.47988 0.48169 0.49168 0.51318 0.52030 Eigenvalues --- 0.52310 0.53666 0.54531 0.56155 0.59234 Eigenvalues --- 0.62801 0.67605 1.25800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-6.39565772D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91258934D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 -0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 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1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96961 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 -0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 -0.00000 0.00000 -0.00000 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2.09545 A59 2.09359 0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.01324 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000036 0.000004 NO Predicted change in Energy=-2.418853D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979387 6.699120 2 9 0 -1.993586 10.817068 2.790060 3 9 0 2.391061 9.345624 -0.041711 4 8 0 1.083792 8.428317 4.480286 5 7 0 1.110965 11.214346 5.090827 6 7 0 2.125209 10.941053 5.939631 7 7 0 2.681817 12.650493 4.565852 8 7 0 -0.489284 7.380121 6.492283 9 7 0 3.766242 4.199939 11.972468 10 6 0 3.039724 11.827055 5.584929 11 6 0 1.460351 12.231158 4.281548 12 6 0 -0.109730 10.439027 5.114061 13 6 0 -0.053229 9.196326 4.182438 14 6 0 -1.352503 8.344429 4.379589 15 6 0 -1.369616 7.119284 3.455859 16 6 0 -1.475250 7.895622 5.810163 17 6 0 -2.183640 7.277649 8.054228 18 6 0 -0.864004 7.030445 7.772140 19 6 0 2.981168 4.681994 11.262304 20 6 0 0.123672 6.433774 8.681941 21 6 0 -0.110565 6.363003 10.063669 22 6 0 0.820034 5.787177 10.912884 23 6 0 2.016357 5.273849 10.389999 24 6 0 2.265965 5.345852 9.012370 25 6 0 1.325551 5.921084 8.171995 26 6 0 0.071669 9.646019 2.730609 27 6 0 1.188198 9.284989 1.974449 28 6 0 1.302785 9.709712 0.659444 29 6 0 0.338842 10.493372 0.044087 30 6 0 -0.779697 10.860656 0.785677 31 6 0 -0.892158 10.436135 2.099931 32 1 0 3.997091 11.883993 6.085731 33 1 0 0.802771 12.631550 3.522630 34 1 0 0.898806 7.980892 5.329981 35 1 0 -2.210903 8.979293 4.143891 36 1 0 -2.733838 7.069987 8.960794 37 1 0 -1.020673 6.776392 10.485645 38 1 0 0.630848 5.739902 11.979852 39 1 0 3.190954 4.948868 8.607965 40 1 0 1.514079 5.969969 7.105441 41 1 0 1.960911 8.672298 2.421524 42 1 0 0.461918 10.806414 -0.986579 43 1 0 -1.566290 11.471867 0.357102 44 1 0 -0.941643 11.087934 4.835965 45 1 0 -0.251926 10.115152 6.146425 46 1 0 -0.489833 6.497038 3.635498 47 1 0 -2.264922 6.519251 3.637502 48 1 0 -1.371374 7.427255 2.407456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927246 0.000000 3 F 8.717676 5.423025 0.000000 4 O 4.639108 4.246558 4.795712 0.000000 5 N 5.446919 3.884534 5.610144 2.852272 0.000000 6 N 5.938295 5.186487 6.196170 3.086759 1.350499 7 N 7.632953 5.326752 5.677704 4.515282 2.192189 8 N 2.556056 5.270862 7.406258 2.760691 4.384764 9 N 9.349248 12.699553 13.141906 9.011521 10.178869 10 C 7.218613 5.845133 6.183634 4.073981 2.083185 11 C 6.596222 4.019188 5.280444 3.826603 1.345701 12 C 4.088707 3.015429 5.833649 2.422627 1.446290 13 C 4.036806 2.886262 4.882651 1.404054 2.500585 14 C 2.848712 3.008576 5.879162 2.439818 3.848501 15 C 3.715546 3.808705 5.597524 2.963483 5.059243 16 C 1.737248 4.233738 7.162073 2.932752 4.268475 17 C 1.714648 6.346265 9.526208 4.977270 5.927374 18 C 2.543235 6.358899 8.775635 4.072378 5.347427 19 C 8.188895 11.583015 12.242484 7.976887 9.179128 20 C 3.982879 7.642664 9.472171 4.749099 6.060092 21 C 4.699297 8.734406 10.829259 6.071752 7.053851 22 C 6.073851 9.959746 11.624707 6.958700 7.964619 23 C 6.764700 10.225751 11.204477 6.763509 8.011894 24 C 6.297189 9.316390 9.899000 5.607041 7.152044 25 C 4.981854 7.997034 8.962575 4.469159 6.128480 26 C 5.267920 2.374903 3.627062 2.359780 3.018346 27 C 6.424960 3.624395 2.348501 2.650284 3.666087 28 C 7.595378 4.078214 1.344813 4.035934 4.683789 29 C 7.843984 3.617370 2.352932 4.949673 5.156119 30 C 6.931677 2.343710 3.610208 4.799896 4.715296 31 C 5.611309 1.354449 4.068829 3.688062 3.682876 32 H 8.006217 6.920115 6.824089 4.796505 3.125377 33 H 6.777343 3.413007 5.101421 4.320097 2.136046 34 H 4.099660 4.781321 5.739720 0.977953 3.249220 35 H 2.845766 2.292924 6.231495 3.357343 4.114238 36 H 2.448639 7.257172 10.606046 6.041052 6.850902 37 H 4.423486 8.746180 11.360727 6.574342 7.303655 38 H 6.770152 10.822086 12.673498 7.979739 8.812418 39 H 7.122454 9.755165 9.735922 5.795208 7.480162 40 H 4.926384 7.377032 7.952730 3.622162 5.632465 41 H 6.561039 4.513746 2.589579 2.251081 3.782803 42 H 8.877448 4.504733 2.597744 5.994054 6.125564 43 H 7.374030 2.555509 4.510054 5.769469 5.444462 44 H 4.150941 2.316394 6.159081 3.361913 2.072230 45 H 3.497186 3.845940 6.772782 2.721319 2.044501 46 H 4.208555 4.651741 5.471367 2.630552 5.189753 47 H 3.463564 4.388964 6.572912 3.945720 5.962607 48 H 4.611332 3.467616 4.882057 3.365500 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452105 6.445451 0.000000 9 N 9.194059 11.289189 7.632528 0.000000 10 C 1.321798 1.358184 5.749122 9.975038 0.000000 11 C 2.203554 1.322366 5.676353 11.356402 2.087228 12 C 2.434861 3.603311 3.376457 10.049235 3.473816 13 C 3.298090 4.422528 2.970543 10.011833 4.295821 14 C 4.612014 5.903610 2.477602 10.051376 5.733514 15 C 5.743592 6.945536 3.172206 10.364953 6.792520 16 C 4.717490 6.437259 1.305051 8.894117 5.990983 17 C 6.038066 8.044184 2.306734 7.760541 7.353779 18 C 5.252270 7.378216 1.378668 6.862484 6.559760 19 C 8.260710 10.412926 6.486681 1.163207 9.126220 20 C 5.642870 7.882505 2.462903 5.393135 6.868939 21 C 6.554763 8.806583 3.732661 4.832390 7.735586 22 C 7.280053 9.531850 4.877858 3.510297 8.354296 23 C 7.206582 9.422228 5.089873 2.592217 8.190267 24 C 6.384967 8.561672 4.252115 3.510859 7.372384 25 C 5.551846 7.754268 2.871210 4.833520 6.671716 26 C 4.023924 4.382676 4.427092 11.345555 4.659765 27 C 4.398091 4.502542 5.182015 11.509319 4.788091 28 C 5.483882 5.080349 6.531502 12.822275 5.635645 29 C 6.176485 5.530738 7.208145 13.915482 6.306695 30 C 5.916772 5.429118 6.690576 13.790396 6.209245 31 C 4.909454 4.874161 5.366030 12.572105 5.435031 32 H 2.101052 2.151162 6.370063 9.682544 1.081941 33 H 3.232416 2.149299 6.169744 12.299349 3.147101 34 H 3.261640 5.056500 1.907528 8.163359 4.409251 35 H 5.086752 6.131433 3.322087 10.947835 6.144543 36 H 6.908177 8.932350 3.350784 7.717408 8.207324 37 H 6.921504 9.124552 4.073550 5.635894 8.124841 38 H 8.109831 10.340703 5.835960 3.493170 9.151566 39 H 6.645457 8.712802 4.891958 3.494529 7.514724 40 H 5.142399 7.241721 2.525461 5.647406 6.240593 41 H 4.189431 4.576449 4.923845 10.699615 4.596027 42 H 7.124398 6.257641 8.281162 14.916466 7.132426 43 H 6.713685 6.095010 7.452702 14.704882 6.976510 44 H 3.262704 3.955252 4.086061 10.978995 4.118073 45 H 2.525005 4.187244 2.767011 9.223784 3.752445 46 H 5.647721 6.984979 2.990159 9.638252 6.683348 47 H 6.642694 7.932477 3.470413 10.546365 7.752711 48 H 6.086800 6.954800 4.179248 11.326964 6.993737 11 12 13 14 15 11 C 0.000000 12 C 2.523879 0.000000 13 C 3.392780 1.554162 0.000000 14 C 4.798794 2.543870 1.566112 0.000000 15 C 5.900994 3.918883 2.564155 1.534454 0.000000 16 C 5.454474 2.969531 2.522590 1.504339 2.481251 17 C 7.214503 4.789573 4.817752 3.915583 4.672549 18 C 6.680889 4.387796 4.270170 3.670775 4.346702 19 C 10.393927 8.972066 8.928116 8.919972 9.263384 20 C 7.399989 5.369013 5.282850 4.933551 5.478299 21 C 8.386653 6.411910 6.528390 6.146318 6.769071 22 C 9.268739 7.492031 7.594984 7.344617 7.885195 23 C 9.275045 7.683413 7.629077 7.543388 7.934276 24 C 8.392683 6.839676 6.597958 6.599048 6.872941 25 C 7.414229 5.641170 5.342734 5.237071 5.562512 26 C 3.319155 2.518453 1.525002 2.538018 2.997946 27 C 3.751891 3.587977 2.534604 3.622776 3.664323 28 C 4.416124 4.729768 3.809703 4.770119 4.655318 29 C 4.715268 5.090069 4.354538 5.125931 5.093474 30 C 4.372322 4.400174 3.851719 4.424444 4.634193 31 C 3.676391 3.114029 2.564715 3.127937 3.614970 32 H 3.132196 4.460722 5.220266 6.637589 7.643312 33 H 1.081055 2.858752 3.601228 4.874319 5.925267 34 H 4.413537 2.665745 1.923670 2.470586 3.066014 35 H 4.906290 2.736235 2.168904 1.093369 2.154248 36 H 8.131682 5.747498 5.877045 4.951740 5.671670 37 H 8.625589 6.564955 6.820736 6.312906 7.046789 38 H 10.103879 8.352803 8.556546 8.275339 8.863578 39 H 8.645498 7.296830 6.939086 7.074744 7.214825 40 H 6.868752 5.155078 4.627070 4.613634 4.791250 41 H 4.046695 3.828660 2.726204 3.862671 3.817605 42 H 5.547965 6.138367 5.438428 6.176508 6.056790 43 H 5.013816 5.081041 4.701131 5.099703 5.346583 44 H 2.717336 1.091099 2.189648 2.811388 4.223510 45 H 3.299567 1.091280 2.177376 2.732845 4.178948 46 H 6.091037 4.227281 2.788534 2.170420 1.092464 47 H 6.849696 4.710597 3.515006 2.171285 1.092981 48 H 5.882888 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722668 3.028542 2.502848 3.717705 1.403228 22 C 5.979267 4.406300 3.774383 2.452351 2.424895 23 C 6.327709 5.206824 4.270280 1.429010 2.800918 24 C 5.545461 4.944579 3.764668 2.452432 2.425319 25 C 4.161915 3.764115 2.486908 3.718390 1.402643 26 C 3.865294 6.247921 5.756192 10.290604 6.763104 27 C 4.872062 7.236188 6.550399 10.519816 7.365669 28 C 6.126852 8.529533 7.903411 11.853926 8.745430 29 C 6.579275 8.992561 8.553450 12.907454 9.546683 30 C 5.875430 8.224405 7.967954 12.731052 9.097491 31 C 4.534316 6.862771 6.616153 11.491817 7.770049 32 H 6.777134 7.955805 7.073270 8.927361 7.172765 33 H 5.731596 7.623535 7.225569 11.306785 8.092718 34 H 2.423631 4.173434 3.158321 7.100099 3.772273 35 H 2.119431 4.264630 4.333167 9.802865 5.702964 36 H 3.491732 1.080602 2.216019 6.607628 2.940730 37 H 4.829022 2.741449 2.729871 4.583059 2.163392 38 H 6.866429 5.069174 4.648109 2.675454 3.408065 39 H 6.187448 5.883546 4.634032 2.675956 3.408612 40 H 3.784438 4.035264 2.687820 4.592465 2.152603 41 H 4.888077 7.130899 6.269364 9.753094 6.897772 42 H 7.643365 10.059193 9.629703 13.924448 10.616716 43 H 6.521785 8.787397 8.671922 13.627368 9.876299 44 H 3.380037 5.139850 5.009029 9.885461 6.130876 45 H 2.556542 3.927170 3.540199 8.132915 4.485807 46 H 2.766993 4.796198 4.187641 8.573820 5.083992 47 H 2.690434 4.482103 4.395353 9.435814 5.582030 48 H 3.436360 5.706855 5.403214 10.241553 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036489 9.077463 9.031275 7.922556 6.712379 27 C 8.698290 9.605511 9.359303 8.136996 7.052963 28 C 10.081541 10.988738 10.717731 9.473245 8.413837 29 C 10.846839 11.853715 11.708773 10.518596 9.377755 30 C 10.332364 11.439390 11.457457 10.361834 9.131765 31 C 8.978998 10.110022 10.189891 9.146941 7.885041 32 H 7.948468 8.400373 8.132898 7.369484 6.859002 33 H 9.105715 10.072814 10.137519 9.239024 8.180479 34 H 5.103351 5.998950 5.846433 4.729963 3.535811 35 H 6.804421 8.074369 8.403207 7.546278 6.171285 36 H 2.932187 4.252795 5.275707 5.288981 4.291948 37 H 1.085012 2.132904 3.389739 3.875431 3.404305 38 H 2.147023 1.084641 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394876 2.142716 1.084191 41 H 8.247802 9.040394 8.663089 7.389016 6.406308 42 H 11.923909 12.919683 12.745668 11.534786 10.415939 43 H 11.065128 12.224352 12.325169 11.275100 10.012316 44 H 7.095389 8.254119 8.567417 7.791188 6.554815 45 H 5.426177 6.526837 6.825777 6.107343 4.917476 46 H 6.440744 7.428324 7.307561 6.150642 4.920075 47 H 6.779476 7.936251 8.091761 7.127062 5.814716 48 H 7.831977 8.935011 8.935036 7.822235 6.540020 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410277 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446002 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627993 5.616702 6.436721 7.198478 7.208016 33 H 3.174145 3.707410 4.121284 4.109416 3.623697 34 H 3.195863 3.611649 4.996593 5.879353 5.635700 35 H 2.766229 4.043985 5.002089 5.059844 4.106760 36 H 7.302192 8.312497 9.600776 10.033373 9.220649 37 H 8.340777 9.143994 10.514612 11.166484 10.527520 38 H 10.055791 10.629504 12.015096 12.850806 12.390372 39 H 8.144721 8.174136 9.455676 10.593209 10.578445 40 H 5.893475 6.117404 7.455280 8.467885 8.313823 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745622 3.996887 4.937639 4.995522 4.059891 45 H 3.463033 4.490937 5.717384 6.142523 5.438009 46 H 3.324183 3.653429 4.731983 5.436508 5.219834 47 H 4.007342 4.726424 5.637057 5.957000 5.402462 48 H 2.666405 3.192190 3.926358 4.232189 3.842979 31 32 33 34 35 31 C 0.000000 32 H 6.472067 0.000000 33 H 3.117162 4.163173 0.000000 34 H 4.434974 5.040310 4.990426 0.000000 35 H 2.835357 7.123707 4.775685 3.474752 0.000000 36 H 7.860927 8.760481 8.544718 5.216191 5.207827 37 H 9.150434 8.403855 9.278545 5.631704 6.818157 38 H 11.044772 9.155441 10.910956 7.022437 8.942677 39 H 9.441208 7.423441 9.517754 5.019192 8.084079 40 H 7.126833 6.494677 7.597312 2.752205 5.630479 41 H 3.369651 5.280856 4.269590 3.172575 4.523806 42 H 3.390748 7.979736 4.876502 6.933496 6.066636 43 H 2.136503 7.996139 4.120422 6.556914 4.579107 44 H 2.813036 5.156231 2.674056 3.644862 2.556629 45 H 4.109384 4.602893 3.785359 2.558482 3.022897 46 H 4.246919 7.426669 6.270231 2.646018 3.063027 47 H 4.426125 8.601575 6.839892 3.874281 2.512201 48 H 3.062283 7.887499 5.749365 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312208 0.000000 38 H 4.712212 2.456519 0.000000 39 H 6.302919 4.960174 4.306913 0.000000 40 H 4.764155 4.301287 4.959124 2.472273 0.000000 41 H 8.207930 8.804224 10.086112 7.324547 5.425986 42 H 11.096124 12.249534 13.922155 11.567790 9.485727 43 H 9.734640 11.177324 13.144244 11.543727 9.235780 44 H 6.030761 7.107358 9.061418 8.306292 6.113482 45 H 4.832555 5.528754 7.345133 6.678555 4.606629 46 H 5.807117 6.876361 8.453249 6.377339 4.041530 47 H 5.372209 6.965009 8.864969 7.545740 5.158407 48 H 6.702998 8.111951 9.924052 8.087246 5.702682 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995936 4.538479 0.000000 45 H 4.566549 7.201886 6.089703 1.771813 0.000000 46 H 3.494515 6.390630 6.054384 4.766716 4.410454 47 H 4.896108 6.870047 5.981430 4.905124 4.824661 48 H 3.557310 5.128270 4.538813 4.413943 4.738971 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293475 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693830596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000039 -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 3.11D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2426. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2461 1408. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000106 0.000000710 0.000000315 2 9 0.000000231 0.000001124 0.000000613 3 9 -0.000000442 0.000000369 -0.000000124 4 8 -0.000000088 0.000000051 -0.000000472 5 7 0.000000696 0.000000051 0.000000156 6 7 0.000000959 -0.000000694 0.000000452 7 7 0.000000792 -0.000000543 0.000000232 8 7 -0.000000342 0.000000243 -0.000000075 9 7 -0.000000475 -0.000002013 -0.000001200 10 6 0.000000837 -0.000000894 0.000000236 11 6 0.000000973 0.000000034 0.000000577 12 6 0.000000522 -0.000000046 0.000000328 13 6 0.000000084 0.000000535 0.000000156 14 6 -0.000000214 0.000000565 0.000000223 15 6 -0.000000628 0.000000766 0.000000010 16 6 -0.000000011 0.000000295 -0.000000006 17 6 0.000000044 0.000000402 -0.000000025 18 6 -0.000000124 -0.000000329 0.000000096 19 6 -0.000000125 -0.000001867 -0.000000751 20 6 -0.000000193 -0.000000437 -0.000000296 21 6 -0.000000076 -0.000000634 -0.000000500 22 6 -0.000000080 -0.000001008 -0.000000538 23 6 -0.000000457 -0.000001226 -0.000000739 24 6 -0.000000533 -0.000001116 -0.000000951 25 6 -0.000000395 -0.000000719 -0.000000503 26 6 0.000000093 0.000000457 0.000000307 27 6 -0.000000181 0.000000343 -0.000000011 28 6 -0.000000337 0.000000538 0.000000165 29 6 -0.000000078 0.000000912 0.000000335 30 6 0.000000122 0.000001082 0.000000476 31 6 0.000000107 0.000000979 0.000000428 32 1 0.000001023 -0.000001120 0.000000112 33 1 0.000000937 0.000000172 0.000000705 34 1 -0.000000263 -0.000000197 0.000000075 35 1 -0.000000024 0.000000963 0.000000408 36 1 0.000000080 0.000000272 0.000000160 37 1 0.000000138 -0.000000431 -0.000000124 38 1 0.000000043 -0.000001167 -0.000000474 39 1 -0.000000604 -0.000001365 -0.000000923 40 1 -0.000000541 -0.000000645 -0.000000563 41 1 -0.000000313 0.000000052 -0.000000155 42 1 -0.000000147 0.000001037 0.000000395 43 1 0.000000193 0.000001386 0.000000734 44 1 0.000000664 0.000000451 0.000000559 45 1 0.000000528 0.000000104 0.000000423 46 1 -0.000000802 0.000000553 -0.000000251 47 1 -0.000000803 0.000001003 -0.000000035 48 1 -0.000000684 0.000001003 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002013 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000073 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= 3.18D-12 DEPred=-2.42D-11 R=-1.32D-01 Trust test=-1.32D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00189 0.00268 0.00303 0.00399 0.00491 Eigenvalues --- 0.00801 0.00945 0.01221 0.01379 0.01624 Eigenvalues --- 0.01796 0.01910 0.02044 0.02068 0.02076 Eigenvalues --- 0.02128 0.02139 0.02172 0.02179 0.02183 Eigenvalues --- 0.02186 0.02202 0.02209 0.02216 0.02229 Eigenvalues --- 0.02236 0.02253 0.02263 0.02295 0.02400 Eigenvalues --- 0.02484 0.02495 0.03103 0.04612 0.04626 Eigenvalues --- 0.04907 0.05092 0.05413 0.05540 0.05582 Eigenvalues --- 0.05727 0.05985 0.06511 0.06669 0.07061 Eigenvalues --- 0.07449 0.08504 0.08551 0.09799 0.12594 Eigenvalues --- 0.14892 0.15527 0.15808 0.15886 0.15954 Eigenvalues --- 0.15996 0.16000 0.16000 0.16003 0.16013 Eigenvalues --- 0.16021 0.16083 0.16142 0.16868 0.18428 Eigenvalues --- 0.18865 0.19335 0.20690 0.22025 0.22112 Eigenvalues --- 0.22507 0.22914 0.23154 0.23351 0.23857 Eigenvalues --- 0.24105 0.24590 0.24723 0.24895 0.24965 Eigenvalues --- 0.25075 0.25154 0.25798 0.25979 0.26967 Eigenvalues --- 0.27484 0.28995 0.29390 0.29475 0.30973 Eigenvalues --- 0.32235 0.33498 0.34437 0.34489 0.34538 Eigenvalues --- 0.34633 0.34724 0.34814 0.35028 0.35328 Eigenvalues --- 0.35414 0.35461 0.35476 0.35493 0.35509 Eigenvalues --- 0.35684 0.35892 0.35967 0.36400 0.36757 Eigenvalues --- 0.39726 0.40174 0.40871 0.41718 0.42325 Eigenvalues --- 0.42879 0.44087 0.45366 0.45687 0.46582 Eigenvalues --- 0.46781 0.46811 0.47422 0.47532 0.47738 Eigenvalues --- 0.47992 0.48188 0.49176 0.51392 0.52022 Eigenvalues --- 0.52284 0.53663 0.54511 0.56113 0.59237 Eigenvalues --- 0.62766 0.67642 1.25829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-8.47807436D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89224071D-03 Quartic linear search produced a step of -0.53121. Iteration 1 RMS(Cart)= 0.00001804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 -0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 -0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 -0.00000 -0.00000 0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 -0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 0.00000 -0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 -0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 -0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 -0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 -0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 -0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 -0.00000 0.00000 2.04457 R17 2.04290 -0.00000 -0.00000 0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 -0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 -0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 -0.00000 0.00000 0.00000 2.06617 R26 2.06446 -0.00000 -0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 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 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 -0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 -0.00000 0.00000 2.70044 R33 2.65172 -0.00000 -0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 -0.00000 0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 -0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 0.00000 0.00000 -0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 0.00000 2.64922 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 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 -0.00000 0.00000 2.04610 R47 2.61983 -0.00000 -0.00000 -0.00000 -0.00000 2.61983 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 2.61857 0.00000 0.00000 -0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 -0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 -0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 0.00000 0.00000 -0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 -0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 -0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 -0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 -0.00000 0.00000 0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 -0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96961 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 -0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85904 A18 1.92888 -0.00000 -0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 -0.00000 -0.00000 -0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91734 A22 1.92580 0.00000 -0.00000 -0.00000 -0.00000 1.92580 A23 1.87227 -0.00000 -0.00000 0.00000 -0.00000 1.87227 A24 1.90638 -0.00000 -0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 -0.00000 0.00000 1.94742 A28 1.92804 -0.00000 -0.00000 0.00000 -0.00000 1.92804 A29 1.88425 -0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 -0.00000 -0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 0.00000 0.00000 -0.00000 0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 -0.00000 -0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 -0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 -0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 -0.00000 -0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14387 -0.00000 0.00000 -0.00000 0.00000 2.14387 A41 2.15705 0.00000 -0.00000 0.00000 -0.00000 2.15705 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 -0.00000 -0.00000 -0.00000 2.24931 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 0.00000 0.00000 -0.00000 0.00000 2.08872 A47 2.20482 0.00000 -0.00000 0.00000 -0.00000 2.20482 A48 2.11524 -0.00000 -0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 0.00000 -0.00000 0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 -0.00000 0.00000 2.07441 A51 2.10888 0.00000 -0.00000 0.00000 -0.00000 2.10888 A52 2.09874 -0.00000 -0.00000 0.00000 -0.00000 2.09874 A53 2.07541 -0.00000 0.00000 -0.00000 0.00000 2.07542 A54 2.09036 0.00000 -0.00000 0.00000 -0.00000 2.09036 A55 2.09904 0.00000 0.00000 -0.00000 0.00000 2.09904 A56 2.09375 -0.00000 -0.00000 0.00000 -0.00000 2.09375 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 0.00000 -0.00000 -0.00000 -0.00000 2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 0.00000 2.09359 A60 2.09010 0.00000 -0.00000 0.00000 -0.00000 2.09010 A61 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A62 2.09942 0.00000 0.00000 -0.00000 0.00000 2.09942 A63 2.10899 0.00000 -0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 -0.00000 0.00000 -0.00000 2.08308 A65 2.09109 0.00000 0.00000 -0.00000 0.00000 2.09109 A66 2.10009 -0.00000 -0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04162 -0.00000 -0.00000 0.00000 -0.00000 2.04162 A69 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 -0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 0.00000 0.00000 2.06962 A73 2.07634 -0.00000 -0.00000 -0.00000 -0.00000 2.07634 A74 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A75 2.06190 0.00000 -0.00000 -0.00000 -0.00000 2.06190 A76 2.10162 -0.00000 -0.00000 0.00000 -0.00000 2.10162 A77 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11911 0.00000 0.00000 0.00000 0.00000 2.11911 A80 2.08133 -0.00000 -0.00000 -0.00000 -0.00000 2.08132 A81 2.08307 0.00000 0.00000 0.00000 0.00000 2.08307 A82 2.05228 -0.00000 -0.00000 0.00000 -0.00000 2.05228 A83 2.14783 -0.00000 -0.00000 -0.00000 -0.00000 2.14783 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14198 -0.00000 -0.00000 0.00000 -0.00000 3.14198 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00001 -0.00000 0.00000 3.11674 D3 0.00665 -0.00000 -0.00000 -0.00000 -0.00000 0.00665 D4 -3.11246 -0.00000 0.00000 0.00000 0.00000 -3.11245 D5 1.28153 -0.00000 -0.00000 -0.00000 -0.00000 1.28153 D6 -0.82130 0.00000 -0.00000 -0.00000 -0.00000 -0.82131 D7 -2.92051 -0.00000 -0.00000 -0.00000 -0.00000 -2.92051 D8 0.00149 -0.00000 -0.00000 -0.00000 -0.00000 0.00149 D9 3.11642 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.100211D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979385 6.699118 2 9 0 -1.993586 10.817063 2.790059 3 9 0 2.391072 9.345637 -0.041704 4 8 0 1.083793 8.428311 4.480284 5 7 0 1.110960 11.214345 5.090828 6 7 0 2.125215 10.941048 5.939618 7 7 0 2.681797 12.650509 4.565853 8 7 0 -0.489284 7.380114 6.492280 9 7 0 3.766239 4.199938 11.972470 10 6 0 3.039720 11.827060 5.584916 11 6 0 1.460330 12.231170 4.281558 12 6 0 -0.109730 10.439019 5.114064 13 6 0 -0.053228 9.196321 4.182439 14 6 0 -1.352501 8.344423 4.379586 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277650 8.054228 18 6 0 -0.864004 7.030442 7.772139 19 6 0 2.981166 4.681993 11.262305 20 6 0 0.123672 6.433772 8.681940 21 6 0 -0.110553 6.363030 10.063671 22 6 0 0.820046 5.787205 10.912888 23 6 0 2.016355 5.273848 10.389999 24 6 0 2.265950 5.345822 9.012367 25 6 0 1.325537 5.921054 8.171991 26 6 0 0.071671 9.646019 2.730611 27 6 0 1.188204 9.284993 1.974453 28 6 0 1.302793 9.709721 0.659449 29 6 0 0.338849 10.493380 0.044092 30 6 0 -0.779692 10.860659 0.785680 31 6 0 -0.892155 10.436135 2.099933 32 1 0 3.997092 11.883998 6.085708 33 1 0 0.802739 12.631568 3.522654 34 1 0 0.898807 7.980886 5.329980 35 1 0 -2.210901 8.979287 4.143888 36 1 0 -2.733835 7.069991 8.960795 37 1 0 -1.020649 6.776443 10.485649 38 1 0 0.630870 5.739953 11.979858 39 1 0 3.190929 4.948815 8.607960 40 1 0 1.514055 5.969917 7.105434 41 1 0 1.960917 8.672303 2.421527 42 1 0 0.461928 10.806425 -0.986573 43 1 0 -1.566285 11.471870 0.357105 44 1 0 -0.941647 11.087923 4.835973 45 1 0 -0.251922 10.115142 6.146429 46 1 0 -0.489829 6.497034 3.635493 47 1 0 -2.264919 6.519245 3.637495 48 1 0 -1.371370 7.427252 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927243 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639108 4.246559 4.795711 0.000000 5 N 5.446915 3.884531 5.610138 2.852278 0.000000 6 N 5.938300 5.186484 6.196146 3.086756 1.350499 7 N 7.632947 5.326742 5.677700 4.515295 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384766 9 N 9.349247 12.699552 13.141906 9.011521 10.178871 10 C 7.218615 5.845125 6.183612 4.073985 2.083184 11 C 6.596212 4.019180 5.280452 3.826619 1.345701 12 C 4.088700 3.015432 5.833647 2.422627 1.446290 13 C 4.036804 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879164 2.439818 3.848502 15 C 3.715550 3.808705 5.597529 2.963482 5.059244 16 C 1.737249 4.233738 7.162074 2.932752 4.268476 17 C 1.714649 6.346262 9.526209 4.977269 5.927368 18 C 2.543235 6.358897 8.775636 4.072377 5.347425 19 C 8.188895 11.583013 12.242484 7.976887 9.179130 20 C 3.982879 7.642662 9.472171 4.749098 6.060091 21 C 4.699297 8.734395 10.829251 6.071742 7.053830 22 C 6.073851 9.959736 11.624699 6.958692 7.964601 23 C 6.764699 10.225750 11.204477 6.763508 8.011895 24 C 6.297187 9.316396 9.899009 5.607050 7.152065 25 C 4.981853 7.997042 8.962584 4.469169 6.128502 26 C 5.267919 2.374904 3.627062 2.359779 3.018343 27 C 6.424960 3.624395 2.348501 2.650282 3.666083 28 C 7.595378 4.078214 1.344813 4.035933 4.683783 29 C 7.843985 3.617370 2.352932 4.949672 5.156113 30 C 6.931676 2.343710 3.610207 4.799895 4.715290 31 C 5.611308 1.354449 4.068829 3.688062 3.682871 32 H 8.006223 6.920107 6.824057 4.796506 3.125377 33 H 6.777327 3.412998 5.101450 4.320117 2.136046 34 H 4.099659 4.781322 5.739720 0.977953 3.249225 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448640 7.257169 10.606046 6.041051 6.850895 37 H 4.423486 8.746160 11.360711 6.574325 7.303617 38 H 6.770153 10.822072 12.673485 7.979726 8.812389 39 H 7.122453 9.755179 9.735939 5.795224 7.480198 40 H 4.926382 7.377048 7.952749 3.622187 5.632509 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125557 43 H 7.374029 2.555508 4.510054 5.769469 5.444456 44 H 4.150927 2.316398 6.159083 3.361913 2.072229 45 H 3.497183 3.845947 6.772779 2.721318 2.044502 46 H 4.208560 4.651741 5.471372 2.630550 5.189755 47 H 3.463571 4.388964 6.572917 3.945719 5.962609 48 H 4.611335 3.467616 4.882062 3.365498 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452111 6.445458 0.000000 9 N 9.194066 11.289204 7.632528 0.000000 10 C 1.321798 1.358184 5.749131 9.975053 0.000000 11 C 2.203554 1.322366 5.676357 11.356410 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298086 4.422531 2.970542 10.011831 4.295819 14 C 4.612015 5.903612 2.477602 10.051376 5.733515 15 C 5.743590 6.945539 3.172206 10.364954 6.792519 16 C 4.717496 6.437263 1.305051 8.894117 5.990989 17 C 6.038070 8.044181 2.306733 7.760540 7.353783 18 C 5.252276 7.378219 1.378668 6.862484 6.559768 19 C 8.260716 10.412940 6.486681 1.163207 9.126235 20 C 5.642876 7.882511 2.462903 5.393134 6.868948 21 C 6.554748 8.806566 3.732658 4.832390 7.735573 22 C 7.280040 9.531836 4.877856 3.510297 8.354286 23 C 7.206588 9.422240 5.089873 2.592217 8.190280 24 C 6.384994 8.561709 4.252117 3.510859 7.372421 25 C 5.551875 7.754304 2.871213 4.833520 6.671753 26 C 4.023912 4.382674 4.427092 11.345554 4.659754 27 C 4.398073 4.502541 5.182016 11.509318 4.788075 28 C 5.483861 5.080343 6.531502 12.822275 5.635625 29 C 6.176467 5.530727 7.208145 13.915481 6.306674 30 C 5.916758 5.429105 6.690576 13.790395 6.209228 31 C 4.909444 4.874151 5.366030 12.572104 5.435018 32 H 2.101052 2.151162 6.370074 9.682564 1.081941 33 H 3.232416 2.149299 6.169746 12.299355 3.147101 34 H 3.261641 5.056513 1.907528 8.163358 4.409258 35 H 5.086753 6.131429 3.322087 10.947835 6.144542 36 H 6.908181 8.932344 3.350784 7.717406 8.207327 37 H 6.921474 9.124513 4.073545 5.635895 8.124809 38 H 8.109807 10.340675 5.835957 3.493170 9.151542 39 H 6.645499 8.712860 4.891962 3.494528 7.514780 40 H 5.142450 7.241781 2.525467 5.647407 6.240653 41 H 4.189411 4.576454 4.923846 10.699614 4.596014 42 H 7.124378 6.257627 8.281162 14.916465 7.132403 43 H 6.713672 6.094995 7.452702 14.704881 6.976493 44 H 3.262706 3.955248 4.086053 10.978986 4.118073 45 H 2.525010 4.187244 2.767007 9.223774 3.752448 46 H 5.647718 6.984987 2.990160 9.638255 6.683349 47 H 6.642694 7.932480 3.470413 10.546367 7.752712 48 H 6.086794 6.954802 4.179248 11.326966 6.993733 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392786 1.554162 0.000000 14 C 4.798795 2.543870 1.566113 0.000000 15 C 5.900999 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481251 17 C 7.214494 4.789563 4.817749 3.915583 4.672554 18 C 6.680888 4.387789 4.270168 3.670775 4.346705 19 C 10.393934 8.972060 8.928114 8.919972 9.263386 20 C 7.399989 5.369005 5.282848 4.933551 5.478302 21 C 8.386631 6.411887 6.528378 6.146314 6.769076 22 C 9.268721 7.492010 7.594974 7.344615 7.885200 23 C 9.275050 7.683406 7.629075 7.543388 7.934278 24 C 8.392711 6.839684 6.597965 6.599050 6.872940 25 C 7.414257 5.641180 5.342742 5.237074 5.562510 26 C 3.319159 2.518453 1.525002 2.538018 2.997948 27 C 3.751899 3.587976 2.534604 3.622778 3.664327 28 C 4.416130 4.729767 3.809702 4.770120 4.655322 29 C 4.715268 5.090069 4.354538 5.125933 5.093478 30 C 4.372318 4.400175 3.851719 4.424445 4.634195 31 C 3.676388 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460723 5.220262 6.637590 7.643311 33 H 1.081055 2.858751 3.601238 4.874321 5.925276 34 H 4.413549 2.665743 1.923669 2.470586 3.066013 35 H 4.906286 2.736235 2.168904 1.093369 2.154248 36 H 8.131670 5.747488 5.877042 4.951741 5.671675 37 H 8.625547 6.564919 6.820717 6.312899 7.046796 38 H 10.103848 8.352775 8.556531 8.275335 8.863584 39 H 8.645544 7.296849 6.939100 7.074749 7.214822 40 H 6.868803 5.155105 4.627090 4.613640 4.791243 41 H 4.046708 3.828658 2.726203 3.862672 3.817609 42 H 5.547964 6.138367 5.438428 6.176509 6.056793 43 H 5.013808 5.081043 4.701132 5.099704 5.346585 44 H 2.717331 1.091099 2.189647 2.811384 4.223507 45 H 3.299565 1.091280 2.177377 2.732847 4.178949 46 H 6.091046 4.227280 2.788534 2.170420 1.092464 47 H 6.849700 4.710597 3.515007 2.171285 1.092981 48 H 5.882893 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403227 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764667 2.452432 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519816 7.365668 28 C 6.126852 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907454 9.546682 30 C 5.875430 8.224403 7.967953 12.731051 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777142 7.955813 7.073282 8.927382 7.172780 33 H 5.731593 7.623520 7.225563 11.306790 8.092715 34 H 2.423631 4.173433 3.158320 7.100099 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607626 2.940728 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408064 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784441 4.035260 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924448 10.616715 43 H 6.521785 8.787394 8.671920 13.627367 9.876298 44 H 3.380030 5.139834 5.009017 9.885452 6.130864 45 H 2.556542 3.927160 3.540191 8.132906 4.485796 46 H 2.766994 4.796203 4.187644 8.573823 5.083995 47 H 2.690435 4.482110 4.395357 9.435816 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036479 9.077453 9.031273 7.922563 6.712388 27 C 8.698280 9.605503 9.359302 8.137004 7.052972 28 C 10.081532 10.988730 10.717731 9.473253 8.413846 29 C 10.846830 11.853706 11.708772 10.518604 9.377764 30 C 10.332354 11.439381 11.457456 10.361841 9.131773 31 C 8.978987 10.110013 10.189889 9.146948 7.885049 32 H 7.948460 8.400368 8.132916 7.369527 6.859044 33 H 9.105689 10.072793 10.137521 9.239049 8.180504 34 H 5.103342 5.998942 5.846432 4.729970 3.535821 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932190 4.252796 5.275705 5.288976 4.291942 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084641 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247793 9.040386 8.663089 7.389025 6.406318 42 H 11.923899 12.919674 12.745668 11.534794 10.415947 43 H 11.065117 12.224342 12.325167 11.275107 10.012324 44 H 7.095362 8.254095 8.567407 7.791192 6.554821 45 H 5.426151 6.526813 6.825767 6.107347 4.917484 46 H 6.440751 7.428331 7.307564 6.150640 4.920073 47 H 6.779486 7.936260 8.091763 7.127057 5.814710 48 H 7.831980 8.935015 8.935037 7.822234 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627980 5.616681 6.436693 7.198450 7.207995 33 H 3.174160 3.707435 4.121309 4.109433 3.623704 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302190 8.312496 9.600775 10.033373 9.220648 37 H 8.340758 9.143977 10.514595 11.166466 10.527501 38 H 10.055776 10.629491 12.015083 12.850793 12.390357 39 H 8.144736 8.174152 9.455692 10.593224 10.578459 40 H 5.893494 6.117424 7.455299 8.467903 8.313840 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745624 3.996889 4.937642 4.995526 4.059895 45 H 3.463033 4.490934 5.717382 6.142523 5.438011 46 H 3.324185 3.653432 4.731986 5.436511 5.219836 47 H 4.007344 4.726428 5.637061 5.957004 5.402465 48 H 2.666407 3.192195 3.926363 4.232193 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472052 0.000000 33 H 3.117166 4.163172 0.000000 34 H 4.434974 5.040316 4.990441 0.000000 35 H 2.835357 7.123707 4.775679 3.474752 0.000000 36 H 7.860925 8.760490 8.544698 5.216190 5.207827 37 H 9.150415 8.403828 9.278498 5.631689 6.818149 38 H 11.044757 9.155422 10.910922 7.022426 8.942672 39 H 9.441222 7.423505 9.517798 5.019207 8.084084 40 H 7.126850 6.494742 7.597360 2.752229 5.630485 41 H 3.369651 5.280835 4.269618 3.172575 4.523807 42 H 3.390748 7.979706 4.876517 6.933496 6.066637 43 H 2.136503 7.996119 4.120421 6.556915 4.579108 44 H 2.813040 5.156232 2.674047 3.644859 2.556625 45 H 4.109388 4.602897 3.785354 2.558479 3.022902 46 H 4.246920 7.426668 6.270245 2.646018 3.063027 47 H 4.426127 8.601576 6.839897 3.874281 2.512202 48 H 3.062285 7.887492 5.749376 3.741842 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312219 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302913 4.960174 4.306913 0.000000 40 H 4.764147 4.301287 4.959124 2.472274 0.000000 41 H 8.207930 8.804208 10.086099 7.324564 5.426007 42 H 11.096124 12.249517 13.922141 11.567805 9.485745 43 H 9.734638 11.177305 13.144229 11.543740 9.235796 44 H 6.030744 7.107316 9.061385 8.306307 6.113503 45 H 4.832545 5.528714 7.345100 6.678569 4.606653 46 H 5.807123 6.876371 8.453258 6.377334 4.041521 47 H 5.372218 6.965025 8.864983 7.545731 5.158392 48 H 6.703003 8.111956 9.924057 8.087245 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482148 5.995940 4.538485 0.000000 45 H 4.566545 7.201886 6.089707 1.771813 0.000000 46 H 3.494519 6.390633 6.054385 4.766713 4.410454 47 H 4.896112 6.870051 5.981432 4.905121 4.824663 48 H 3.557314 5.128274 4.538815 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1694210874 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-26818.chk" B after Tr= 0.000006 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000023 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 3.66D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3466 3391. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2746. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2946 915. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000034 0.000000721 0.000000305 2 9 0.000000313 0.000001100 0.000000666 3 9 -0.000000439 0.000000350 -0.000000113 4 8 -0.000000151 -0.000000037 -0.000000109 5 7 0.000000741 -0.000000157 0.000000368 6 7 0.000000699 -0.000000558 0.000000166 7 7 0.000001054 -0.000000479 0.000000383 8 7 -0.000000218 0.000000063 -0.000000062 9 7 -0.000000457 -0.000002024 -0.000001182 10 6 0.000000935 -0.000000810 0.000000259 11 6 0.000000858 -0.000000146 0.000000493 12 6 0.000000500 0.000000194 0.000000382 13 6 0.000000032 0.000000327 0.000000156 14 6 -0.000000180 0.000000667 0.000000170 15 6 -0.000000635 0.000000805 -0.000000033 16 6 -0.000000086 0.000000419 0.000000130 17 6 -0.000000011 0.000000260 0.000000107 18 6 -0.000000112 -0.000000059 -0.000000141 19 6 -0.000000145 -0.000001851 -0.000000765 20 6 -0.000000201 -0.000000481 -0.000000318 21 6 -0.000000058 -0.000000640 -0.000000358 22 6 -0.000000233 -0.000000995 -0.000000480 23 6 -0.000000380 -0.000001253 -0.000000814 24 6 -0.000000442 -0.000001116 -0.000000916 25 6 -0.000000438 -0.000000705 -0.000000564 26 6 -0.000000018 0.000000529 0.000000221 27 6 -0.000000222 0.000000351 0.000000032 28 6 -0.000000244 0.000000529 0.000000088 29 6 -0.000000113 0.000000912 0.000000326 30 6 0.000000080 0.000001097 0.000000528 31 6 0.000000138 0.000000898 0.000000479 32 1 0.000001023 -0.000001120 0.000000122 33 1 0.000000914 0.000000194 0.000000627 34 1 -0.000000169 -0.000000135 -0.000000164 35 1 -0.000000035 0.000000930 0.000000386 36 1 0.000000021 0.000000272 0.000000128 37 1 0.000000133 -0.000000475 -0.000000127 38 1 0.000000025 -0.000001191 -0.000000476 39 1 -0.000000587 -0.000001335 -0.000000939 40 1 -0.000000508 -0.000000605 -0.000000556 41 1 -0.000000326 0.000000057 -0.000000175 42 1 -0.000000146 0.000001046 0.000000365 43 1 0.000000202 0.000001387 0.000000726 44 1 0.000000642 0.000000459 0.000000585 45 1 0.000000529 0.000000048 0.000000332 46 1 -0.000000789 0.000000537 -0.000000240 47 1 -0.000000783 0.000001031 -0.000000020 48 1 -0.000000677 0.000000989 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000605 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 0.000000023 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 42 DE= -3.23D-11 DEPred=-2.10D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00191 0.00253 0.00306 0.00399 0.00516 Eigenvalues --- 0.00797 0.00941 0.01196 0.01393 0.01621 Eigenvalues --- 0.01796 0.01908 0.02041 0.02068 0.02076 Eigenvalues --- 0.02129 0.02138 0.02172 0.02178 0.02183 Eigenvalues --- 0.02186 0.02202 0.02208 0.02216 0.02229 Eigenvalues --- 0.02236 0.02253 0.02263 0.02295 0.02399 Eigenvalues --- 0.02485 0.02494 0.03096 0.04611 0.04628 Eigenvalues --- 0.04866 0.05084 0.05422 0.05538 0.05581 Eigenvalues --- 0.05750 0.05972 0.06513 0.06672 0.07065 Eigenvalues --- 0.07449 0.08528 0.08553 0.09791 0.12600 Eigenvalues --- 0.14911 0.15535 0.15798 0.15882 0.15953 Eigenvalues --- 0.15996 0.15999 0.16000 0.16003 0.16012 Eigenvalues --- 0.16021 0.16083 0.16149 0.16874 0.18358 Eigenvalues --- 0.18861 0.19337 0.20589 0.22016 0.22087 Eigenvalues --- 0.22450 0.22912 0.23157 0.23358 0.23865 Eigenvalues --- 0.24105 0.24569 0.24718 0.24892 0.24965 Eigenvalues --- 0.25074 0.25154 0.25801 0.25986 0.26927 Eigenvalues --- 0.27475 0.29061 0.29384 0.29468 0.31000 Eigenvalues --- 0.32227 0.33496 0.34429 0.34488 0.34537 Eigenvalues --- 0.34615 0.34725 0.34812 0.35057 0.35327 Eigenvalues --- 0.35414 0.35461 0.35475 0.35492 0.35514 Eigenvalues --- 0.35682 0.35904 0.35967 0.36392 0.36747 Eigenvalues --- 0.39723 0.40157 0.40910 0.41725 0.42321 Eigenvalues --- 0.42872 0.44039 0.45369 0.45675 0.46577 Eigenvalues --- 0.46762 0.46811 0.47417 0.47539 0.47732 Eigenvalues --- 0.47990 0.48210 0.49178 0.51332 0.51970 Eigenvalues --- 0.52252 0.53658 0.54474 0.56122 0.59248 Eigenvalues --- 0.62844 0.67613 1.25834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-4.04553375D-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= 1.90954755D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 -0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 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 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -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 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.657544D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979385 6.699119 2 9 0 -1.993587 10.817064 2.790059 3 9 0 2.391069 9.345633 -0.041705 4 8 0 1.083793 8.428313 4.480285 5 7 0 1.110962 11.214346 5.090828 6 7 0 2.125213 10.941050 5.939623 7 7 0 2.681804 12.650503 4.565852 8 7 0 -0.489284 7.380117 6.492281 9 7 0 3.766240 4.199938 11.972470 10 6 0 3.039721 11.827058 5.584920 11 6 0 1.460337 12.231166 4.281554 12 6 0 -0.109730 10.439022 5.114063 13 6 0 -0.053229 9.196323 4.182439 14 6 0 -1.352502 8.344425 4.379587 15 6 0 -1.369615 7.119281 3.455856 16 6 0 -1.475250 7.895617 5.810161 17 6 0 -2.183639 7.277650 8.054228 18 6 0 -0.864004 7.030443 7.772139 19 6 0 2.981167 4.681993 11.262305 20 6 0 0.123672 6.433773 8.681940 21 6 0 -0.110557 6.363021 10.063670 22 6 0 0.820042 5.787195 10.912886 23 6 0 2.016356 5.273848 10.389999 24 6 0 2.265955 5.345833 9.012368 25 6 0 1.325542 5.921065 8.171992 26 6 0 0.071670 9.646019 2.730611 27 6 0 1.188202 9.284992 1.974452 28 6 0 1.302791 9.709718 0.659448 29 6 0 0.338847 10.493377 0.044090 30 6 0 -0.779693 10.860658 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997092 11.883996 6.085715 33 1 0 0.802749 12.631561 3.522645 34 1 0 0.898806 7.980888 5.329980 35 1 0 -2.210902 8.979289 4.143890 36 1 0 -2.733836 7.069990 8.960795 37 1 0 -1.020657 6.776425 10.485648 38 1 0 0.630862 5.739935 11.979856 39 1 0 3.190938 4.948833 8.607962 40 1 0 1.514064 5.969935 7.105436 41 1 0 1.960915 8.672301 2.421527 42 1 0 0.461926 10.806421 -0.986575 43 1 0 -1.566287 11.471868 0.357104 44 1 0 -0.941646 11.087927 4.835970 45 1 0 -0.251923 10.115145 6.146428 46 1 0 -0.489831 6.497035 3.635495 47 1 0 -2.264920 6.519247 3.637497 48 1 0 -1.371372 7.427254 2.407454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927245 0.000000 3 F 8.717677 5.423025 0.000000 4 O 4.639108 4.246559 4.795711 0.000000 5 N 5.446916 3.884533 5.610139 2.852276 0.000000 6 N 5.938299 5.186486 6.196153 3.086757 1.350499 7 N 7.632949 5.326745 5.677700 4.515290 2.192189 8 N 2.556056 5.270862 7.406258 2.760691 4.384766 9 N 9.349248 12.699553 13.141906 9.011522 10.178871 10 C 7.218615 5.845128 6.183618 4.073984 2.083184 11 C 6.596216 4.019183 5.280448 3.826613 1.345701 12 C 4.088703 3.015432 5.833648 2.422627 1.446290 13 C 4.036804 2.886263 4.882651 1.404054 2.500585 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715549 3.808704 5.597528 2.963482 5.059244 16 C 1.737249 4.233738 7.162074 2.932752 4.268476 17 C 1.714649 6.346263 9.526209 4.977269 5.927370 18 C 2.543235 6.358898 8.775635 4.072378 5.347426 19 C 8.188895 11.583015 12.242483 7.976888 9.179130 20 C 3.982879 7.642663 9.472170 4.749098 6.060091 21 C 4.699297 8.734399 10.829253 6.071746 7.053837 22 C 6.073851 9.959740 11.624702 6.958695 7.964607 23 C 6.764699 10.225751 11.204477 6.763509 8.011895 24 C 6.297188 9.316395 9.899005 5.607047 7.152058 25 C 4.981853 7.997039 8.962580 4.469166 6.128494 26 C 5.267919 2.374904 3.627062 2.359779 3.018344 27 C 6.424960 3.624395 2.348501 2.650282 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156115 30 C 6.931677 2.343710 3.610208 4.799895 4.715293 31 C 5.611309 1.354449 4.068829 3.688062 3.682873 32 H 8.006221 6.920110 6.824066 4.796506 3.125377 33 H 6.777332 3.413001 5.101439 4.320110 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257170 10.606046 6.041051 6.850897 37 H 4.423486 8.746168 11.360716 6.574331 7.303630 38 H 6.770152 10.822077 12.673489 7.979730 8.812399 39 H 7.122453 9.755175 9.735933 5.795219 7.480186 40 H 4.926383 7.377043 7.952742 3.622179 5.632493 41 H 6.561039 4.513747 2.589579 2.251079 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125559 43 H 7.374030 2.555508 4.510054 5.769469 5.444458 44 H 4.150932 2.316398 6.159082 3.361913 2.072229 45 H 3.497184 3.845945 6.772780 2.721318 2.044502 46 H 4.208558 4.651741 5.471370 2.630551 5.189754 47 H 3.463568 4.388964 6.572916 3.945719 5.962608 48 H 4.611334 3.467615 4.882061 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452109 6.445456 0.000000 9 N 9.194064 11.289200 7.632529 0.000000 10 C 1.321798 1.358184 5.749128 9.975049 0.000000 11 C 2.203554 1.322366 5.676356 11.356408 2.087228 12 C 2.434862 3.603310 3.376455 10.049232 3.473816 13 C 3.298087 4.422530 2.970542 10.011833 4.295819 14 C 4.612014 5.903611 2.477602 10.051377 5.733515 15 C 5.743591 6.945538 3.172206 10.364955 6.792520 16 C 4.717495 6.437261 1.305051 8.894117 5.990987 17 C 6.038069 8.044182 2.306733 7.760541 7.353781 18 C 5.252274 7.378218 1.378668 6.862485 6.559765 19 C 8.260714 10.412936 6.486681 1.163207 9.126231 20 C 5.642874 7.882509 2.462903 5.393135 6.868945 21 C 6.554753 8.806572 3.732659 4.832391 7.735578 22 C 7.280045 9.531841 4.877857 3.510297 8.354290 23 C 7.206586 9.422237 5.089873 2.592218 8.190276 24 C 6.384985 8.561696 4.252117 3.510859 7.372408 25 C 5.551865 7.754291 2.871212 4.833520 6.671740 26 C 4.023916 4.382674 4.427092 11.345555 4.659757 27 C 4.398079 4.502540 5.182015 11.509318 4.788079 28 C 5.483868 5.080343 6.531502 12.822275 5.635631 29 C 6.176473 5.530729 7.208145 13.915482 6.306680 30 C 5.916763 5.429109 6.690576 13.790395 6.209233 31 C 4.909448 4.874154 5.366030 12.572105 5.435022 32 H 2.101052 2.151162 6.370071 9.682558 1.081941 33 H 3.232416 2.149299 6.169745 12.299353 3.147101 34 H 3.261641 5.056508 1.907528 8.163359 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908180 8.932346 3.350784 7.717407 8.207326 37 H 6.921484 9.124527 4.073546 5.635895 8.124820 38 H 8.109816 10.340685 5.835958 3.493171 9.151551 39 H 6.645485 8.712840 4.891961 3.494529 7.514761 40 H 5.142433 7.241760 2.525465 5.647407 6.240632 41 H 4.189417 4.576450 4.923845 10.699614 4.596017 42 H 7.124385 6.257630 8.281162 14.916466 7.132410 43 H 6.713677 6.094999 7.452702 14.704882 6.976499 44 H 3.262705 3.955249 4.086056 10.978990 4.118073 45 H 2.525008 4.187244 2.767009 9.223778 3.752447 46 H 5.647719 6.984984 2.990161 9.638255 6.683348 47 H 6.642695 7.932479 3.470413 10.546367 7.752711 48 H 6.086797 6.954801 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392783 1.554162 0.000000 14 C 4.798794 2.543870 1.566112 0.000000 15 C 5.900997 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214496 4.789566 4.817749 3.915583 4.672552 18 C 6.680888 4.387791 4.270169 3.670775 4.346704 19 C 10.393932 8.972062 8.928115 8.919972 9.263386 20 C 7.399989 5.369008 5.282849 4.933551 5.478301 21 C 8.386638 6.411895 6.528382 6.146315 6.769074 22 C 9.268728 7.492017 7.594977 7.344615 7.885198 23 C 9.275049 7.683408 7.629076 7.543388 7.934278 24 C 8.392701 6.839681 6.597962 6.599049 6.872941 25 C 7.414247 5.641177 5.342739 5.237073 5.562511 26 C 3.319157 2.518453 1.525002 2.538018 2.997947 27 C 3.751895 3.587976 2.534604 3.622777 3.664326 28 C 4.416126 4.729768 3.809702 4.770120 4.655321 29 C 4.715267 5.090069 4.354538 5.125933 5.093477 30 C 4.372319 4.400175 3.851719 4.424445 4.634194 31 C 3.676389 3.114030 2.564716 3.127938 3.614971 32 H 3.132196 4.460722 5.220263 6.637590 7.643311 33 H 1.081055 2.858751 3.601234 4.874319 5.925272 34 H 4.413545 2.665744 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131674 5.747491 5.877043 4.951740 5.671674 37 H 8.625561 6.564931 6.820723 6.312901 7.046793 38 H 10.103859 8.352785 8.556537 8.275337 8.863582 39 H 8.645528 7.296842 6.939095 7.074747 7.214824 40 H 6.868785 5.155096 4.627083 4.613638 4.791246 41 H 4.046702 3.828658 2.726203 3.862672 3.817609 42 H 5.547964 6.138367 5.438428 6.176509 6.056792 43 H 5.013810 5.081043 4.701132 5.099703 5.346584 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299566 1.091280 2.177377 2.732847 4.178949 46 H 6.091043 4.227281 2.788534 2.170420 1.092464 47 H 6.849698 4.710597 3.515007 2.171285 1.092981 48 H 5.882891 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699282 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028543 2.502848 3.717706 1.403227 22 C 5.979266 4.406300 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429011 2.800918 24 C 5.545462 4.944577 3.764667 2.452433 2.425319 25 C 4.161916 3.764113 2.486908 3.718390 1.402643 26 C 3.865294 6.247920 5.756191 10.290604 6.763102 27 C 4.872063 7.236188 6.550398 10.519816 7.365668 28 C 6.126852 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992561 8.553450 12.907454 9.546682 30 C 5.875430 8.224404 7.967954 12.731051 9.097490 31 C 4.534316 6.862769 6.616152 11.491817 7.770048 32 H 6.777140 7.955810 7.073278 8.927376 7.172775 33 H 5.731594 7.623525 7.225565 11.306788 8.092716 34 H 2.423631 4.173433 3.158320 7.100099 3.772272 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940728 37 H 4.829019 2.741451 2.729871 4.583060 2.163391 38 H 6.866427 5.069176 4.648109 2.675454 3.408065 39 H 6.187450 5.883544 4.634032 2.675957 3.408612 40 H 3.784440 4.035261 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269363 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924448 10.616715 43 H 6.521786 8.787395 8.671921 13.627368 9.876298 44 H 3.380032 5.139839 5.009021 9.885455 6.130868 45 H 2.556542 3.927163 3.540194 8.132909 4.485800 46 H 2.766994 4.796202 4.187643 8.573823 5.083995 47 H 2.690435 4.482108 4.395356 9.435816 5.582032 48 H 3.436360 5.706857 5.403215 10.241555 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036482 9.077457 9.031274 7.922561 6.712385 27 C 8.698283 9.605505 9.359302 8.137001 7.052969 28 C 10.081534 10.988732 10.717731 9.473250 8.413842 29 C 10.846833 11.853709 11.708772 10.518601 9.377761 30 C 10.332357 11.439384 11.457456 10.361838 9.131770 31 C 8.978991 10.110016 10.189890 9.146946 7.885046 32 H 7.948464 8.400370 8.132911 7.369513 6.859030 33 H 9.105698 10.072800 10.137521 9.239040 8.180495 34 H 5.103345 5.998945 5.846433 4.729968 3.535818 35 H 6.804418 8.074367 8.403207 7.546280 6.171287 36 H 2.932189 4.252795 5.275705 5.288978 4.291944 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247795 9.040388 8.663089 7.389021 6.406314 42 H 11.923903 12.919677 12.745668 11.534791 10.415944 43 H 11.065121 12.224346 12.325168 11.275105 10.012321 44 H 7.095371 8.254103 8.567410 7.791191 6.554819 45 H 5.426160 6.526821 6.825771 6.107345 4.917481 46 H 6.440749 7.428329 7.307564 6.150642 4.920074 47 H 6.779483 7.936257 8.091763 7.127059 5.814713 48 H 7.831979 8.935014 8.935037 7.822235 6.540020 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627984 5.616687 6.436701 7.198459 7.208002 33 H 3.174154 3.707425 4.121299 4.109426 3.623701 34 H 3.195862 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302190 8.312496 9.600775 10.033373 9.220649 37 H 8.340764 9.143982 10.514601 11.166472 10.527508 38 H 10.055781 10.629495 12.015087 12.850797 12.390363 39 H 8.144731 8.174147 9.455686 10.593219 10.578455 40 H 5.893487 6.117416 7.455292 8.467896 8.313834 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995524 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324184 3.653431 4.731985 5.436510 5.219834 47 H 4.007343 4.726427 5.637060 5.957003 5.402464 48 H 2.666406 3.192194 3.926362 4.232192 3.842981 31 32 33 34 35 31 C 0.000000 32 H 6.472057 0.000000 33 H 3.117164 4.163172 0.000000 34 H 4.434974 5.040314 4.990435 0.000000 35 H 2.835358 7.123707 4.775681 3.474752 0.000000 36 H 7.860926 8.760487 8.544704 5.216190 5.207826 37 H 9.150422 8.403838 9.278514 5.631694 6.818151 38 H 11.044763 9.155430 10.910934 7.022430 8.942674 39 H 9.441218 7.423483 9.517783 5.019202 8.084082 40 H 7.126844 6.494720 7.597343 2.752221 5.630483 41 H 3.369651 5.280841 4.269607 3.172574 4.523807 42 H 3.390748 7.979715 4.876511 6.933496 6.066637 43 H 2.136503 7.996125 4.120421 6.556914 4.579108 44 H 2.813039 5.156231 2.674050 3.644859 2.556626 45 H 4.109387 4.602896 3.785356 2.558480 3.022900 46 H 4.246919 7.426669 6.270239 2.646019 3.063027 47 H 4.426126 8.601575 6.839895 3.874281 2.512202 48 H 3.062284 7.887495 5.749371 3.741842 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312215 0.000000 38 H 4.712215 2.456520 0.000000 39 H 6.302915 4.960174 4.306913 0.000000 40 H 4.764150 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804213 10.086103 7.324558 5.425999 42 H 11.096124 12.249523 13.922146 11.567799 9.485738 43 H 9.734639 11.177312 13.144235 11.543736 9.235790 44 H 6.030749 7.107330 9.061397 8.306301 6.113496 45 H 4.832548 5.528728 7.345112 6.678564 4.606645 46 H 5.807121 6.876368 8.453256 6.377337 4.041525 47 H 5.372215 6.965019 8.864978 7.545735 5.158398 48 H 6.703001 8.111954 9.924056 8.087246 5.702680 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538483 0.000000 45 H 4.566546 7.201886 6.089706 1.771813 0.000000 46 H 3.494518 6.390631 6.054384 4.766714 4.410454 47 H 4.896112 6.870050 5.981432 4.905122 4.824663 48 H 3.557314 5.128273 4.538814 4.413942 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1694048613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000007 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3054 2486. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 4 cycles NFock= 4 Conv=0.75D-09 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000705 0.000000321 2 9 0.000000309 0.000001099 0.000000663 3 9 -0.000000441 0.000000355 -0.000000111 4 8 -0.000000133 -0.000000044 -0.000000142 5 7 0.000000645 -0.000000187 0.000000355 6 7 0.000000786 -0.000000597 0.000000213 7 7 0.000001052 -0.000000545 0.000000460 8 7 -0.000000210 0.000000065 -0.000000131 9 7 -0.000000417 -0.000002049 -0.000001144 10 6 0.000000933 -0.000000724 0.000000166 11 6 0.000000938 -0.000000064 0.000000495 12 6 0.000000485 0.000000161 0.000000366 13 6 0.000000043 0.000000329 0.000000165 14 6 -0.000000188 0.000000641 0.000000185 15 6 -0.000000635 0.000000807 -0.000000021 16 6 -0.000000115 0.000000448 0.000000085 17 6 -0.000000058 0.000000282 0.000000079 18 6 -0.000000153 -0.000000065 -0.000000053 19 6 -0.000000430 -0.000001675 -0.000001027 20 6 -0.000000180 -0.000000484 -0.000000303 21 6 -0.000000040 -0.000000653 -0.000000318 22 6 -0.000000018 -0.000001077 -0.000000540 23 6 -0.000000314 -0.000001296 -0.000000730 24 6 -0.000000467 -0.000001149 -0.000000708 25 6 -0.000000380 -0.000000742 -0.000000545 26 6 -0.000000018 0.000000533 0.000000220 27 6 -0.000000192 0.000000343 0.000000005 28 6 -0.000000264 0.000000537 0.000000089 29 6 -0.000000106 0.000000911 0.000000335 30 6 0.000000096 0.000001092 0.000000515 31 6 0.000000107 0.000000921 0.000000463 32 1 0.000000991 -0.000001135 0.000000107 33 1 0.000000893 0.000000199 0.000000630 34 1 -0.000000178 -0.000000141 -0.000000129 35 1 -0.000000028 0.000000939 0.000000387 36 1 0.000000034 0.000000268 0.000000129 37 1 0.000000127 -0.000000451 -0.000000126 38 1 0.000000023 -0.000001166 -0.000000510 39 1 -0.000000627 -0.000001333 -0.000000943 40 1 -0.000000520 -0.000000616 -0.000000582 41 1 -0.000000327 0.000000056 -0.000000170 42 1 -0.000000145 0.000001045 0.000000372 43 1 0.000000201 0.000001387 0.000000729 44 1 0.000000639 0.000000460 0.000000579 45 1 0.000000525 0.000000054 0.000000358 46 1 -0.000000787 0.000000538 -0.000000241 47 1 -0.000000781 0.000001030 -0.000000023 48 1 -0.000000678 0.000000991 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002049 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000021 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 Trust test= 0.00D+00 RLast= 2.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00189 0.00261 0.00305 0.00398 0.00501 Eigenvalues --- 0.00801 0.00943 0.01211 0.01383 0.01623 Eigenvalues --- 0.01796 0.01909 0.02043 0.02068 0.02077 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 0.02295 0.02399 Eigenvalues --- 0.02484 0.02495 0.03099 0.04612 0.04626 Eigenvalues --- 0.04887 0.05088 0.05417 0.05539 0.05582 Eigenvalues --- 0.05737 0.05981 0.06522 0.06676 0.07060 Eigenvalues --- 0.07445 0.08520 0.08554 0.09800 0.12595 Eigenvalues --- 0.14915 0.15527 0.15808 0.15882 0.15953 Eigenvalues --- 0.15996 0.15999 0.16000 0.16003 0.16012 Eigenvalues --- 0.16021 0.16087 0.16146 0.16872 0.18399 Eigenvalues --- 0.18859 0.19322 0.20648 0.22022 0.22106 Eigenvalues --- 0.22466 0.22912 0.23138 0.23356 0.23860 Eigenvalues --- 0.24099 0.24576 0.24722 0.24888 0.24964 Eigenvalues --- 0.25075 0.25148 0.25799 0.25982 0.26910 Eigenvalues --- 0.27467 0.29034 0.29391 0.29467 0.30999 Eigenvalues --- 0.32254 0.33491 0.34429 0.34488 0.34536 Eigenvalues --- 0.34617 0.34720 0.34813 0.35067 0.35328 Eigenvalues --- 0.35414 0.35461 0.35474 0.35493 0.35515 Eigenvalues --- 0.35683 0.35906 0.35967 0.36393 0.36746 Eigenvalues --- 0.39726 0.40184 0.40886 0.41730 0.42326 Eigenvalues --- 0.42876 0.44062 0.45368 0.45733 0.46581 Eigenvalues --- 0.46756 0.46811 0.47413 0.47536 0.47737 Eigenvalues --- 0.47990 0.48230 0.49196 0.51345 0.51933 Eigenvalues --- 0.52243 0.53646 0.54437 0.56093 0.59232 Eigenvalues --- 0.62840 0.67586 1.25855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-8.94116921D-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= 1.89263109D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 -0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 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0.00000 0.00000 0.00000 3.13969 D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11695 0.00000 0.00000 0.00000 0.00000 -3.11695 D88 0.01525 0.00000 0.00000 0.00000 0.00000 0.01525 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D94 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D95 -0.00368 0.00000 0.00000 0.00000 0.00000 -0.00368 D96 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13291 0.00000 0.00000 -0.00000 -0.00000 -3.13291 D99 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D100 0.00489 0.00000 0.00000 -0.00000 -0.00000 0.00489 D101 -3.12897 0.00000 0.00000 0.00000 0.00000 -3.12897 D102 0.01324 0.00000 0.00000 0.00000 0.00000 0.01324 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000084 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.792308D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965473 7.979385 6.699117 2 9 0 -1.993586 10.817061 2.790059 3 9 0 2.391076 9.345643 -0.041702 4 8 0 1.083794 8.428310 4.480284 5 7 0 1.110957 11.214346 5.090829 6 7 0 2.125216 10.941047 5.939614 7 7 0 2.681789 12.650516 4.565856 8 7 0 -0.489284 7.380111 6.492278 9 7 0 3.766237 4.199935 11.972471 10 6 0 3.039718 11.827063 5.584913 11 6 0 1.460322 12.231176 4.281563 12 6 0 -0.109731 10.439017 5.114065 13 6 0 -0.053228 9.196319 4.182438 14 6 0 -1.352501 8.344420 4.379584 15 6 0 -1.369610 7.119277 3.455853 16 6 0 -1.475249 7.895613 5.810158 17 6 0 -2.183638 7.277651 8.054227 18 6 0 -0.864003 7.030441 7.772138 19 6 0 2.981165 4.681991 11.262306 20 6 0 0.123673 6.433771 8.681939 21 6 0 -0.110546 6.363044 10.063672 22 6 0 0.820052 5.787217 10.912889 23 6 0 2.016354 5.273847 10.389999 24 6 0 2.265943 5.345807 9.012365 25 6 0 1.325531 5.921040 8.171989 26 6 0 0.071673 9.646019 2.730611 27 6 0 1.188206 9.284995 1.974454 28 6 0 1.302796 9.709724 0.659450 29 6 0 0.338852 10.493382 0.044093 30 6 0 -0.779691 10.860660 0.785681 31 6 0 -0.892154 10.436134 2.099933 32 1 0 3.997091 11.884001 6.085703 33 1 0 0.802727 12.631575 3.522663 34 1 0 0.898808 7.980884 5.329979 35 1 0 -2.210901 8.979284 4.143886 36 1 0 -2.733833 7.069994 8.960795 37 1 0 -1.020637 6.776468 10.485651 38 1 0 0.630881 5.739976 11.979862 39 1 0 3.190917 4.948789 8.607957 40 1 0 1.514044 5.969892 7.105430 41 1 0 1.960919 8.672305 2.421528 42 1 0 0.461931 10.806429 -0.986571 43 1 0 -1.566284 11.471870 0.357106 44 1 0 -0.941650 11.087919 4.835975 45 1 0 -0.251921 10.115138 6.146430 46 1 0 -0.489827 6.497032 3.635492 47 1 0 -2.264916 6.519242 3.637492 48 1 0 -1.371367 7.427250 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927241 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795710 0.000000 5 N 5.446911 3.884530 5.610136 2.852279 0.000000 6 N 5.938299 5.186483 6.196139 3.086754 1.350499 7 N 7.632944 5.326739 5.677701 4.515300 2.192189 8 N 2.556056 5.270861 7.406260 2.760691 4.384768 9 N 9.349247 12.699552 13.141907 9.011522 10.178873 10 C 7.218614 5.845123 6.183606 4.073986 2.083184 11 C 6.596207 4.019177 5.280456 3.826624 1.345701 12 C 4.088696 3.015433 5.833647 2.422627 1.446290 13 C 4.036802 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848502 15 C 3.715552 3.808705 5.597531 2.963481 5.059244 16 C 1.737249 4.233737 7.162075 2.932752 4.268476 17 C 1.714649 6.346260 9.526209 4.977269 5.927365 18 C 2.543235 6.358896 8.775636 4.072377 5.347424 19 C 8.188895 11.583013 12.242485 7.976888 9.179131 20 C 3.982879 7.642661 9.472171 4.749097 6.060090 21 C 4.699297 8.734390 10.829247 6.071738 7.053820 22 C 6.073851 9.959732 11.624697 6.958688 7.964592 23 C 6.764699 10.225749 11.204478 6.763508 8.011896 24 C 6.297187 9.316400 9.899014 5.607055 7.152075 25 C 4.981852 7.997045 8.962589 4.469175 6.128513 26 C 5.267918 2.374904 3.627062 2.359779 3.018342 27 C 6.424960 3.624395 2.348501 2.650282 3.666082 28 C 7.595378 4.078214 1.344813 4.035933 4.683781 29 C 7.843984 3.617370 2.352932 4.949672 5.156111 30 C 6.931675 2.343710 3.610207 4.799895 4.715289 31 C 5.611306 1.354449 4.068829 3.688062 3.682870 32 H 8.006223 6.920104 6.824048 4.796506 3.125377 33 H 6.777320 3.412995 5.101460 4.320124 2.136046 34 H 4.099659 4.781322 5.739720 0.977953 3.249227 35 H 2.845765 2.292924 6.231497 3.357343 4.114237 36 H 2.448640 7.257167 10.606047 6.041050 6.850891 37 H 4.423487 8.746151 11.360704 6.574317 7.303599 38 H 6.770153 10.822065 12.673480 7.979720 8.812375 39 H 7.122452 9.755185 9.735948 5.795233 7.480215 40 H 4.926381 7.377056 7.952759 3.622199 5.632529 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125555 43 H 7.374028 2.555508 4.510054 5.769469 5.444454 44 H 4.150921 2.316399 6.159084 3.361913 2.072228 45 H 3.497179 3.845948 6.772779 2.721317 2.044502 46 H 4.208562 4.651742 5.471375 2.630550 5.189756 47 H 3.463574 4.388965 6.572919 3.945719 5.962609 48 H 4.611337 3.467617 4.882064 3.365498 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452114 6.445461 0.000000 9 N 9.194069 11.289211 7.632529 0.000000 10 C 1.321798 1.358184 5.749134 9.975059 0.000000 11 C 2.203554 1.322366 5.676359 11.356414 2.087228 12 C 2.434862 3.603310 3.376453 10.049228 3.473816 13 C 3.298084 4.422533 2.970542 10.011832 4.295819 14 C 4.612014 5.903613 2.477602 10.051376 5.733515 15 C 5.743589 6.945542 3.172206 10.364954 6.792520 16 C 4.717498 6.437263 1.305051 8.894117 5.990990 17 C 6.038070 8.044177 2.306734 7.760540 7.353782 18 C 5.252277 7.378220 1.378668 6.862484 6.559769 19 C 8.260719 10.412946 6.486681 1.163207 9.126241 20 C 5.642877 7.882513 2.462903 5.393134 6.868951 21 C 6.554739 8.806556 3.732657 4.832391 7.735564 22 C 7.280033 9.531829 4.877855 3.510297 8.354279 23 C 7.206590 9.422245 5.089873 2.592218 8.190285 24 C 6.385007 8.561725 4.252118 3.510859 7.372437 25 C 5.551889 7.754320 2.871214 4.833520 6.671769 26 C 4.023908 4.382674 4.427092 11.345554 4.659751 27 C 4.398067 4.502542 5.182016 11.509319 4.788071 28 C 5.483855 5.080343 6.531503 12.822276 5.635620 29 C 6.176461 5.530725 7.208145 13.915482 6.306669 30 C 5.916754 5.429102 6.690577 13.790395 6.209223 31 C 4.909441 4.874150 5.366030 12.572104 5.435015 32 H 2.101052 2.151162 6.370078 9.682572 1.081941 33 H 3.232416 2.149299 6.169747 12.299358 3.147101 34 H 3.261641 5.056518 1.907529 8.163359 4.409261 35 H 5.086754 6.131429 3.322087 10.947835 6.144542 36 H 6.908180 8.932339 3.350784 7.717405 8.207325 37 H 6.921457 9.124493 4.073543 5.635895 8.124790 38 H 8.109795 10.340660 5.835956 3.493170 9.151529 39 H 6.645520 8.712886 4.891963 3.494528 7.514806 40 H 5.142474 7.241809 2.525470 5.647407 6.240681 41 H 4.189405 4.576457 4.923847 10.699615 4.596010 42 H 7.124372 6.257625 8.281162 14.916466 7.132397 43 H 6.713669 6.094991 7.452702 14.704881 6.976488 44 H 3.262707 3.955247 4.086052 10.978984 4.118073 45 H 2.525011 4.187244 2.767006 9.223772 3.752449 46 H 5.647716 6.984990 2.990159 9.638254 6.683349 47 H 6.642694 7.932482 3.470413 10.546367 7.752712 48 H 6.086792 6.954803 4.179247 11.326966 6.993732 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392788 1.554162 0.000000 14 C 4.798796 2.543870 1.566113 0.000000 15 C 5.901002 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969527 2.522589 1.504339 2.481252 17 C 7.214489 4.789559 4.817747 3.915583 4.672555 18 C 6.680886 4.387786 4.270167 3.670775 4.346705 19 C 10.393937 8.972059 8.928114 8.919972 9.263386 20 C 7.399989 5.369003 5.282847 4.933551 5.478302 21 C 8.386620 6.411877 6.528373 6.146313 6.769078 22 C 9.268713 7.492002 7.594970 7.344613 7.885201 23 C 9.275053 7.683404 7.629074 7.543388 7.934278 24 C 8.392724 6.839690 6.597969 6.599051 6.872938 25 C 7.414270 5.641187 5.342747 5.237075 5.562508 26 C 3.319161 2.518453 1.525002 2.538019 2.997949 27 C 3.751903 3.587975 2.534604 3.622778 3.664328 28 C 4.416133 4.729767 3.809702 4.770121 4.655324 29 C 4.715270 5.090069 4.354538 5.125933 5.093480 30 C 4.372318 4.400176 3.851719 4.424445 4.634196 31 C 3.676388 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460723 5.220262 6.637590 7.643310 33 H 1.081055 2.858750 3.601242 4.874322 5.925280 34 H 4.413554 2.665743 1.923669 2.470586 3.066013 35 H 4.906285 2.736235 2.168904 1.093369 2.154248 36 H 8.131664 5.747483 5.877040 4.951741 5.671678 37 H 8.625527 6.564903 6.820708 6.312896 7.046798 38 H 10.103833 8.352763 8.556525 8.275334 8.863586 39 H 8.645566 7.296860 6.939107 7.074751 7.214819 40 H 6.868827 5.155119 4.627100 4.613643 4.791239 41 H 4.046713 3.828658 2.726203 3.862673 3.817611 42 H 5.547965 6.138367 5.438428 6.176510 6.056795 43 H 5.013806 5.081043 4.701132 5.099704 5.346586 44 H 2.717329 1.091099 2.189647 2.811383 4.223507 45 H 3.299564 1.091280 2.177377 2.732848 4.178949 46 H 6.091050 4.227280 2.788534 2.170420 1.092464 47 H 6.849701 4.710597 3.515007 2.171285 1.092981 48 H 5.882895 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229928 0.000000 21 C 4.722665 3.028545 2.502848 3.717706 1.403227 22 C 5.979265 4.406302 3.774383 2.452351 2.424895 23 C 6.327709 5.206822 4.270279 1.429010 2.800917 24 C 5.545463 4.944575 3.764667 2.452433 2.425319 25 C 4.161917 3.764111 2.486908 3.718390 1.402643 26 C 3.865294 6.247918 5.756190 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519816 7.365668 28 C 6.126853 8.529533 7.903411 11.853926 8.745429 29 C 6.579276 8.992560 8.553449 12.907454 9.546682 30 C 5.875430 8.224402 7.967953 12.731051 9.097489 31 C 4.534316 6.862767 6.616150 11.491816 7.770046 32 H 6.777144 7.955813 7.073284 8.927389 7.172784 33 H 5.731592 7.623513 7.225561 11.306792 8.092714 34 H 2.423631 4.173432 3.158320 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607625 2.940728 37 H 4.829016 2.741455 2.729870 4.583061 2.163391 38 H 6.866425 5.069178 4.648109 2.675454 3.408064 39 H 6.187452 5.883541 4.634032 2.675956 3.408612 40 H 3.784443 4.035258 2.687819 4.592466 2.152602 41 H 4.888079 7.130899 6.269364 9.753094 6.897772 42 H 7.643366 10.059192 9.629702 13.924448 10.616715 43 H 6.521785 8.787393 8.671920 13.627367 9.876297 44 H 3.380027 5.139828 5.009013 9.885450 6.130860 45 H 2.556541 3.927156 3.540187 8.132903 4.485793 46 H 2.766994 4.796205 4.187645 8.573823 5.083995 47 H 2.690436 4.482113 4.395358 9.435817 5.582034 48 H 3.436360 5.706860 5.403216 10.241554 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036474 9.077450 9.031273 7.922567 6.712393 27 C 8.698276 9.605499 9.359303 8.137009 7.052977 28 C 10.081528 10.988727 10.717731 9.473258 8.413850 29 C 10.846826 11.853703 11.708772 10.518608 9.377768 30 C 10.332349 11.439377 11.457456 10.361845 9.131777 31 C 8.978982 10.110009 10.189889 9.146952 7.885053 32 H 7.948453 8.400362 8.132923 7.369546 6.859062 33 H 9.105677 10.072784 10.137523 9.239061 8.180516 34 H 5.103338 5.998939 5.846432 4.729974 3.535827 35 H 6.804415 8.074364 8.403206 7.546282 6.171289 36 H 2.932192 4.252797 5.275704 5.288974 4.291940 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142717 1.084191 41 H 8.247789 9.040383 8.663090 7.389030 6.406323 42 H 11.923895 12.919671 12.745668 11.534798 10.415952 43 H 11.065113 12.224338 12.325167 11.275111 10.012328 44 H 7.095351 8.254085 8.567404 7.791196 6.554826 45 H 5.426139 6.526803 6.825764 6.107352 4.917490 46 H 6.440753 7.428333 7.307564 6.150638 4.920070 47 H 6.779491 7.936264 8.091763 7.127054 5.814707 48 H 7.831982 8.935016 8.935037 7.822233 6.540017 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627976 5.616675 6.436686 7.198443 7.207989 33 H 3.174166 3.707444 4.121319 4.109439 3.623707 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033372 9.220647 37 H 8.340750 9.143969 10.514588 11.166459 10.527493 38 H 10.055770 10.629485 12.015077 12.850787 12.390351 39 H 8.144744 8.174161 9.455700 10.593232 10.578467 40 H 5.893504 6.117434 7.455309 8.467911 8.313848 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745624 3.996889 4.937643 4.995527 4.059897 45 H 3.463033 4.490934 5.717381 6.142523 5.438012 46 H 3.324186 3.653434 4.731988 5.436513 5.219837 47 H 4.007345 4.726429 5.637063 5.957006 5.402466 48 H 2.666408 3.192196 3.926365 4.232195 3.842984 31 32 33 34 35 31 C 0.000000 32 H 6.472048 0.000000 33 H 3.117169 4.163172 0.000000 34 H 4.434974 5.040318 4.990446 0.000000 35 H 2.835357 7.123707 4.775678 3.474752 0.000000 36 H 7.860923 8.760489 8.544690 5.216189 5.207827 37 H 9.150406 8.403811 9.278477 5.631682 6.818145 38 H 11.044751 9.155410 10.910906 7.022421 8.942670 39 H 9.441229 7.423534 9.517819 5.019214 8.084086 40 H 7.126859 6.494771 7.597382 2.752241 5.630488 41 H 3.369651 5.280830 4.269628 3.172575 4.523808 42 H 3.390748 7.979697 4.876524 6.933496 6.066637 43 H 2.136503 7.996113 4.120422 6.556915 4.579107 44 H 2.813040 5.156232 2.674044 3.644858 2.556624 45 H 4.109388 4.602898 3.785352 2.558478 3.022903 46 H 4.246921 7.426668 6.270251 2.646017 3.063027 47 H 4.426128 8.601576 6.839900 3.874281 2.512202 48 H 3.062286 7.887491 5.749381 3.741841 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312225 0.000000 38 H 4.712219 2.456520 0.000000 39 H 6.302910 4.960174 4.306913 0.000000 40 H 4.764144 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804201 10.086094 7.324573 5.426018 42 H 11.096124 12.249509 13.922136 11.567813 9.485753 43 H 9.734637 11.177297 13.144223 11.543747 9.235804 44 H 6.030737 7.107299 9.061372 8.306316 6.113515 45 H 4.832540 5.528696 7.345087 6.678579 4.606667 46 H 5.807125 6.876374 8.453261 6.377330 4.041515 47 H 5.372222 6.965032 8.864988 7.545725 5.158384 48 H 6.703005 8.111957 9.924059 8.087242 5.702675 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482148 5.995941 4.538486 0.000000 45 H 4.566544 7.201887 6.089708 1.771813 0.000000 46 H 3.494521 6.390635 6.054386 4.766713 4.410453 47 H 4.896114 6.870053 5.981433 4.905120 4.824664 48 H 3.557315 5.128276 4.538817 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693926951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000016 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2759. 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 3.55D-15 for 2759. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3643 726. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 3 cycles NFock= 3 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 -0.000000028 0.000000725 0.000000308 2 9 0.000000346 0.000001085 0.000000665 3 9 -0.000000414 0.000000337 -0.000000131 4 8 -0.000000160 -0.000000059 -0.000000066 5 7 0.000000855 -0.000000154 0.000000444 6 7 0.000000567 -0.000000513 0.000000050 7 7 0.000001157 -0.000000393 0.000000345 8 7 -0.000000207 0.000000053 -0.000000059 9 7 -0.000000396 -0.000002066 -0.000001127 10 6 0.000000945 -0.000000876 0.000000338 11 6 0.000000676 -0.000000280 0.000000494 12 6 0.000000548 0.000000274 0.000000381 13 6 0.000000007 0.000000329 0.000000135 14 6 -0.000000183 0.000000639 0.000000147 15 6 -0.000000637 0.000000837 -0.000000033 16 6 -0.000000092 0.000000433 0.000000185 17 6 -0.000000026 0.000000255 0.000000127 18 6 -0.000000074 -0.000000025 -0.000000216 19 6 -0.000000407 -0.000001679 -0.000001000 20 6 -0.000000198 -0.000000490 -0.000000355 21 6 -0.000000041 -0.000000642 -0.000000292 22 6 -0.000000136 -0.000001051 -0.000000503 23 6 -0.000000257 -0.000001327 -0.000000740 24 6 -0.000000443 -0.000001124 -0.000000769 25 6 -0.000000421 -0.000000720 -0.000000569 26 6 -0.000000021 0.000000534 0.000000195 27 6 -0.000000262 0.000000356 0.000000078 28 6 -0.000000251 0.000000535 0.000000091 29 6 -0.000000105 0.000000909 0.000000306 30 6 0.000000053 0.000001101 0.000000572 31 6 0.000000155 0.000000869 0.000000505 32 1 0.000001052 -0.000001111 0.000000130 33 1 0.000000933 0.000000214 0.000000621 34 1 -0.000000149 -0.000000132 -0.000000189 35 1 -0.000000037 0.000000923 0.000000384 36 1 -0.000000011 0.000000264 0.000000135 37 1 0.000000115 -0.000000483 -0.000000125 38 1 0.000000004 -0.000001185 -0.000000507 39 1 -0.000000613 -0.000001313 -0.000000953 40 1 -0.000000501 -0.000000597 -0.000000559 41 1 -0.000000333 0.000000059 -0.000000181 42 1 -0.000000147 0.000001051 0.000000355 43 1 0.000000202 0.000001390 0.000000717 44 1 0.000000647 0.000000452 0.000000604 45 1 0.000000527 0.000000044 0.000000296 46 1 -0.000000787 0.000000537 -0.000000238 47 1 -0.000000778 0.000001032 -0.000000020 48 1 -0.000000675 0.000000982 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002066 RMS 0.000000606 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 0.000000030 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= 4.46D-11 DEPred=-3.79D-12 R=-1.18D+01 Trust test=-1.18D+01 RLast= 4.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 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 --- 0.00191 0.00255 0.00307 0.00399 0.00516 Eigenvalues --- 0.00797 0.00940 0.01196 0.01389 0.01622 Eigenvalues --- 0.01796 0.01909 0.02042 0.02068 0.02077 Eigenvalues --- 0.02129 0.02138 0.02171 0.02177 0.02183 Eigenvalues --- 0.02186 0.02202 0.02209 0.02216 0.02229 Eigenvalues --- 0.02236 0.02253 0.02263 0.02296 0.02398 Eigenvalues --- 0.02485 0.02495 0.03097 0.04608 0.04628 Eigenvalues --- 0.04868 0.05088 0.05421 0.05539 0.05580 Eigenvalues --- 0.05755 0.05972 0.06512 0.06680 0.07066 Eigenvalues --- 0.07444 0.08527 0.08555 0.09794 0.12596 Eigenvalues --- 0.14922 0.15531 0.15803 0.15877 0.15952 Eigenvalues --- 0.15996 0.15999 0.16000 0.16003 0.16013 Eigenvalues --- 0.16021 0.16087 0.16148 0.16871 0.18348 Eigenvalues --- 0.18850 0.19313 0.20628 0.22014 0.22083 Eigenvalues --- 0.22419 0.22912 0.23139 0.23356 0.23855 Eigenvalues --- 0.24086 0.24573 0.24720 0.24883 0.24963 Eigenvalues --- 0.25075 0.25144 0.25800 0.25985 0.26899 Eigenvalues --- 0.27462 0.29056 0.29392 0.29474 0.31014 Eigenvalues --- 0.32269 0.33492 0.34426 0.34488 0.34534 Eigenvalues --- 0.34598 0.34721 0.34812 0.35087 0.35328 Eigenvalues --- 0.35414 0.35462 0.35472 0.35492 0.35518 Eigenvalues --- 0.35684 0.35907 0.35966 0.36380 0.36745 Eigenvalues --- 0.39727 0.40189 0.40872 0.41730 0.42322 Eigenvalues --- 0.42880 0.44018 0.45369 0.45702 0.46578 Eigenvalues --- 0.46781 0.46811 0.47423 0.47539 0.47727 Eigenvalues --- 0.47988 0.48239 0.49209 0.51267 0.51877 Eigenvalues --- 0.52222 0.53636 0.54402 0.56093 0.59252 Eigenvalues --- 0.62883 0.67539 1.25836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.29250391D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91145517D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 -0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 -0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 -0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 -0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15706 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 0.00000 0.00000 -0.00000 -0.00000 2.11967 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11911 -0.00000 0.00000 -0.00000 -0.00000 2.11911 A80 2.08132 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08307 -0.00000 0.00000 -0.00000 -0.00000 2.08307 A82 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14198 0.00000 0.00000 0.00000 0.00000 3.14198 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11245 0.00000 0.00000 -0.00000 -0.00000 -3.11245 D5 1.28153 0.00000 0.00000 0.00000 0.00000 1.28153 D6 -0.82131 -0.00000 0.00000 0.00000 0.00000 -0.82131 D7 -2.92051 0.00000 0.00000 0.00000 0.00000 -2.92051 D8 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11642 -0.00000 0.00000 -0.00000 -0.00000 3.11642 D10 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 D11 -3.13235 -0.00000 0.00000 -0.00000 -0.00000 -3.13235 D12 -3.11433 0.00000 0.00000 0.00000 0.00000 -3.11433 D13 0.03879 0.00000 0.00000 0.00000 0.00000 0.03879 D14 -1.55500 -0.00000 0.00000 -0.00001 -0.00001 -1.55501 D15 2.58201 -0.00000 0.00000 -0.00001 -0.00001 2.58200 D16 0.54351 -0.00000 0.00000 -0.00001 -0.00001 0.54350 D17 1.55412 -0.00000 0.00000 -0.00001 -0.00001 1.55411 D18 -0.59206 -0.00000 0.00000 -0.00001 -0.00001 -0.59207 D19 -2.63055 -0.00000 0.00000 -0.00001 -0.00001 -2.63056 D20 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D23 -3.13485 0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00194 -0.00000 0.00000 0.00000 0.00000 0.00194 D25 3.13150 0.00000 0.00000 0.00000 0.00000 3.13150 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12395 D28 0.01391 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D30 0.92916 -0.00000 0.00000 -0.00001 -0.00001 0.92915 D31 3.04370 -0.00000 0.00000 -0.00001 -0.00001 3.04369 D32 -1.12534 -0.00000 0.00000 -0.00001 -0.00001 -1.12534 D33 3.05758 -0.00000 0.00000 -0.00000 -0.00000 3.05757 D34 -1.11107 0.00000 0.00000 -0.00000 -0.00000 -1.11107 D35 1.00308 -0.00000 0.00000 -0.00000 -0.00000 1.00308 D36 -1.13879 -0.00000 0.00000 -0.00000 -0.00000 -1.13879 D37 0.97576 0.00000 0.00000 -0.00000 -0.00000 0.97575 D38 3.08991 -0.00000 0.00000 -0.00000 -0.00000 3.08990 D39 -1.05793 0.00000 0.00000 -0.00000 -0.00000 -1.05793 D40 1.07178 -0.00000 0.00000 -0.00000 -0.00000 1.07178 D41 3.13584 0.00000 0.00000 -0.00000 -0.00000 3.13584 D42 3.11586 -0.00000 0.00000 -0.00000 -0.00000 3.11586 D43 -1.03762 -0.00000 0.00000 -0.00000 -0.00000 -1.03762 D44 1.02645 0.00000 0.00000 -0.00000 -0.00000 1.02644 D45 1.00841 -0.00000 0.00000 -0.00000 -0.00000 1.00841 D46 3.13812 -0.00000 0.00000 -0.00000 -0.00000 3.13812 D47 -1.08101 0.00000 0.00000 -0.00000 -0.00000 -1.08101 D48 -0.01089 0.00000 0.00000 0.00000 0.00000 -0.01089 D49 -3.13946 -0.00000 0.00000 0.00000 0.00000 -3.13946 D50 2.07147 -0.00000 0.00000 0.00000 0.00000 2.07147 D51 -1.05710 -0.00000 0.00000 0.00000 0.00000 -1.05710 D52 -2.10969 0.00000 0.00000 0.00000 0.00000 -2.10969 D53 1.04493 0.00000 0.00000 0.00000 0.00000 1.04493 D54 1.00833 0.00000 0.00000 0.00000 0.00000 1.00833 D55 3.10322 0.00000 0.00000 -0.00000 -0.00000 3.10322 D56 -1.09004 0.00000 0.00000 0.00000 0.00000 -1.09004 D57 -1.13136 -0.00000 0.00000 -0.00000 -0.00000 -1.13136 D58 0.96352 -0.00000 0.00000 -0.00000 -0.00000 0.96352 D59 3.05346 -0.00000 0.00000 -0.00000 -0.00000 3.05346 D60 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D61 -1.10100 0.00000 0.00000 -0.00000 -0.00000 -1.10100 D62 0.98893 0.00000 0.00000 -0.00000 -0.00000 0.98893 D63 2.36268 0.00000 0.00000 0.00001 0.00001 2.36269 D64 -0.80739 0.00000 0.00000 0.00000 0.00000 -0.80738 D65 -1.76931 0.00000 0.00000 0.00001 0.00001 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0.00000 -0.00000 -0.00000 0.01324 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.794538D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979385 6.699119 2 9 0 -1.993587 10.817065 2.790059 3 9 0 2.391067 9.345632 -0.041706 4 8 0 1.083792 8.428314 4.480284 5 7 0 1.110963 11.214345 5.090829 6 7 0 2.125212 10.941049 5.939624 7 7 0 2.681807 12.650500 4.565854 8 7 0 -0.489284 7.380117 6.492281 9 7 0 3.766241 4.199940 11.972470 10 6 0 3.039722 11.827055 5.584922 11 6 0 1.460340 12.231164 4.281554 12 6 0 -0.109730 10.439023 5.114063 13 6 0 -0.053229 9.196323 4.182438 14 6 0 -1.352502 8.344426 4.379587 15 6 0 -1.369615 7.119282 3.455856 16 6 0 -1.475250 7.895618 5.810161 17 6 0 -2.183640 7.277648 8.054228 18 6 0 -0.864004 7.030443 7.772139 19 6 0 2.981168 4.681995 11.262305 20 6 0 0.123672 6.433773 8.681940 21 6 0 -0.110558 6.363019 10.063670 22 6 0 0.820041 5.787193 10.912886 23 6 0 2.016356 5.273850 10.389999 24 6 0 2.265957 5.345836 9.012368 25 6 0 1.325543 5.921068 8.171992 26 6 0 0.071670 9.646019 2.730610 27 6 0 1.188201 9.284992 1.974452 28 6 0 1.302790 9.709718 0.659447 29 6 0 0.338846 10.493377 0.044090 30 6 0 -0.779694 10.860658 0.785679 31 6 0 -0.892157 10.436135 2.099932 32 1 0 3.997092 11.883993 6.085719 33 1 0 0.802754 12.631559 3.522644 34 1 0 0.898806 7.980888 5.329980 35 1 0 -2.210902 8.979290 4.143890 36 1 0 -2.733836 7.069988 8.960794 37 1 0 -1.020659 6.776421 10.485647 38 1 0 0.630860 5.739932 11.979856 39 1 0 3.190941 4.948839 8.607963 40 1 0 1.514066 5.969940 7.105437 41 1 0 1.960914 8.672301 2.421526 42 1 0 0.461924 10.806421 -0.986575 43 1 0 -1.566288 11.471869 0.357104 44 1 0 -0.941645 11.087928 4.835969 45 1 0 -0.251924 10.115146 6.146427 46 1 0 -0.489832 6.497036 3.635494 47 1 0 -2.264921 6.519248 3.637497 48 1 0 -1.371373 7.427254 2.407453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927245 0.000000 3 F 8.717677 5.423025 0.000000 4 O 4.639108 4.246558 4.795711 0.000000 5 N 5.446917 3.884533 5.610140 2.852275 0.000000 6 N 5.938298 5.186486 6.196156 3.086757 1.350499 7 N 7.632950 5.326747 5.677701 4.515288 2.192189 8 N 2.556056 5.270861 7.406258 2.760691 4.384764 9 N 9.349248 12.699552 13.141906 9.011521 10.178868 10 C 7.218614 5.845130 6.183621 4.073982 2.083184 11 C 6.596217 4.019184 5.280448 3.826611 1.345701 12 C 4.088704 3.015431 5.833648 2.422627 1.446290 13 C 4.036805 2.886263 4.882651 1.404054 2.500585 14 C 2.848712 3.008577 5.879163 2.439818 3.848501 15 C 3.715548 3.808704 5.597527 2.963482 5.059243 16 C 1.737249 4.233738 7.162074 2.932752 4.268475 17 C 1.714649 6.346263 9.526209 4.977270 5.927370 18 C 2.543235 6.358898 8.775635 4.072378 5.347425 19 C 8.188895 11.583014 12.242484 7.976888 9.179127 20 C 3.982879 7.642663 9.472170 4.749098 6.060090 21 C 4.699297 8.734399 10.829254 6.071747 7.053838 22 C 6.073851 9.959740 11.624702 6.958696 7.964607 23 C 6.764699 10.225750 11.204477 6.763508 8.011893 24 C 6.297188 9.316394 9.899005 5.607046 7.152054 25 C 4.981853 7.997038 8.962580 4.469165 6.128491 26 C 5.267919 2.374904 3.627062 2.359779 3.018344 27 C 6.424960 3.624395 2.348501 2.650282 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683785 29 C 7.843985 3.617370 2.352932 4.949672 5.156116 30 C 6.931677 2.343710 3.610208 4.799895 4.715294 31 C 5.611309 1.354449 4.068829 3.688062 3.682874 32 H 8.006220 6.920112 6.824070 4.796504 3.125377 33 H 6.777335 3.413003 5.101436 4.320108 2.136046 34 H 4.099660 4.781321 5.739720 0.977953 3.249222 35 H 2.845766 2.292924 6.231497 3.357343 4.114238 36 H 2.448639 7.257170 10.606046 6.041051 6.850898 37 H 4.423486 8.746168 11.360717 6.574332 7.303632 38 H 6.770152 10.822078 12.673491 7.979732 8.812400 39 H 7.122453 9.755173 9.735932 5.795217 7.480181 40 H 4.926383 7.377041 7.952741 3.622177 5.632488 41 H 6.561039 4.513746 2.589579 2.251079 3.782801 42 H 8.877448 4.504732 2.597744 5.994053 6.125560 43 H 7.374030 2.555509 4.510054 5.769469 5.444459 44 H 4.150934 2.316397 6.159082 3.361913 2.072229 45 H 3.497185 3.845944 6.772780 2.721318 2.044502 46 H 4.208558 4.651741 5.471370 2.630551 5.189754 47 H 3.463567 4.388964 6.572915 3.945719 5.962608 48 H 4.611334 3.467615 4.882061 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452107 6.445454 0.000000 9 N 9.194060 11.289195 7.632529 0.000000 10 C 1.321798 1.358184 5.749126 9.975043 0.000000 11 C 2.203554 1.322366 5.676355 11.356404 2.087228 12 C 2.434861 3.603310 3.376455 10.049231 3.473815 13 C 3.298087 4.422530 2.970542 10.011832 4.295819 14 C 4.612014 5.903611 2.477602 10.051376 5.733514 15 C 5.743590 6.945537 3.172206 10.364955 6.792519 16 C 4.717493 6.437261 1.305051 8.894117 5.990986 17 C 6.038067 8.044182 2.306733 7.760541 7.353780 18 C 5.252272 7.378217 1.378668 6.862484 6.559763 19 C 8.260711 10.412931 6.486681 1.163207 9.126225 20 C 5.642871 7.882507 2.462903 5.393135 6.868942 21 C 6.554752 8.806571 3.732659 4.832391 7.735576 22 C 7.280043 9.531840 4.877857 3.510297 8.354287 23 C 7.206583 9.422232 5.089873 2.592218 8.190271 24 C 6.384980 8.561690 4.252116 3.510859 7.372401 25 C 5.551860 7.754286 2.871212 4.833520 6.671734 26 C 4.023917 4.382675 4.427092 11.345554 4.659759 27 C 4.398080 4.502540 5.182015 11.509318 4.788081 28 C 5.483870 5.080345 6.531502 12.822275 5.635633 29 C 6.176475 5.530732 7.208145 13.915482 6.306684 30 C 5.916765 5.429111 6.690576 13.790395 6.209236 31 C 4.909449 4.874156 5.366030 12.572104 5.435024 32 H 2.101052 2.151162 6.370068 9.682551 1.081941 33 H 3.232416 2.149299 6.169744 12.299350 3.147101 34 H 3.261639 5.056506 1.907528 8.163359 4.409254 35 H 5.086753 6.131431 3.322087 10.947835 6.144543 36 H 6.908179 8.932346 3.350784 7.717407 8.207325 37 H 6.921485 9.124528 4.073547 5.635895 8.124821 38 H 8.109815 10.340685 5.835959 3.493170 9.151550 39 H 6.645478 8.712832 4.891960 3.494529 7.514752 40 H 5.142426 7.241753 2.525465 5.647407 6.240625 41 H 4.189419 4.576450 4.923845 10.699614 4.596018 42 H 7.124387 6.257633 8.281162 14.916466 7.132413 43 H 6.713678 6.095003 7.452702 14.704881 6.976501 44 H 3.262705 3.955250 4.086057 10.978990 4.118073 45 H 2.525007 4.187244 2.767009 9.223778 3.752447 46 H 5.647718 6.984983 2.990161 9.638255 6.683347 47 H 6.642694 7.932478 3.470413 10.546368 7.752711 48 H 6.086797 6.954801 4.179248 11.326967 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392783 1.554162 0.000000 14 C 4.798794 2.543870 1.566112 0.000000 15 C 5.900997 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214497 4.789567 4.817750 3.915583 4.672552 18 C 6.680888 4.387792 4.270169 3.670775 4.346704 19 C 10.393929 8.972062 8.928115 8.919972 9.263386 20 C 7.399988 5.369008 5.282849 4.933551 5.478301 21 C 8.386639 6.411896 6.528383 6.146316 6.769074 22 C 9.268727 7.492018 7.594978 7.344616 7.885198 23 C 9.275046 7.683408 7.629075 7.543388 7.934278 24 C 8.392697 6.839680 6.597962 6.599049 6.872941 25 C 7.414243 5.641175 5.342738 5.237073 5.562512 26 C 3.319157 2.518453 1.525002 2.538018 2.997947 27 C 3.751895 3.587976 2.534604 3.622777 3.664325 28 C 4.416127 4.729768 3.809702 4.770120 4.655321 29 C 4.715268 5.090069 4.354538 5.125932 5.093476 30 C 4.372320 4.400175 3.851719 4.424445 4.634194 31 C 3.676390 3.114030 2.564716 3.127937 3.614971 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601234 4.874320 5.925272 34 H 4.413543 2.665744 1.923669 2.470586 3.066014 35 H 4.906288 2.736235 2.168904 1.093369 2.154248 36 H 8.131675 5.747492 5.877043 4.951740 5.671673 37 H 8.625564 6.564934 6.820725 6.312902 7.046793 38 H 10.103860 8.352786 8.556538 8.275337 8.863582 39 H 8.645522 7.296840 6.939094 7.074747 7.214825 40 H 6.868779 5.155093 4.627082 4.613638 4.791247 41 H 4.046701 3.828659 2.726203 3.862672 3.817608 42 H 5.547965 6.138367 5.438428 6.176509 6.056792 43 H 5.013812 5.081042 4.701132 5.099703 5.346584 44 H 2.717333 1.091099 2.189647 2.811387 4.223509 45 H 3.299566 1.091280 2.177376 2.732846 4.178949 46 H 6.091042 4.227281 2.788534 2.170420 1.092464 47 H 6.849698 4.710597 3.515007 2.171285 1.092981 48 H 5.882890 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028543 2.502848 3.717706 1.403228 22 C 5.979266 4.406300 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764113 2.486908 3.718390 1.402643 26 C 3.865294 6.247920 5.756191 10.290604 6.763102 27 C 4.872063 7.236188 6.550398 10.519816 7.365668 28 C 6.126852 8.529533 7.903410 11.853925 8.745429 29 C 6.579276 8.992561 8.553450 12.907454 9.546682 30 C 5.875430 8.224404 7.967954 12.731051 9.097490 31 C 4.534316 6.862769 6.616152 11.491817 7.770047 32 H 6.777138 7.955808 7.073275 8.927369 7.172771 33 H 5.731594 7.623526 7.225565 11.306786 8.092715 34 H 2.423631 4.173433 3.158320 7.100099 3.772272 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829019 2.741451 2.729871 4.583060 2.163392 38 H 6.866427 5.069176 4.648109 2.675454 3.408065 39 H 6.187450 5.883544 4.634032 2.675957 3.408612 40 H 3.784440 4.035262 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269363 9.753094 6.897771 42 H 7.643365 10.059193 9.629702 13.924448 10.616715 43 H 6.521785 8.787395 8.671921 13.627368 9.876298 44 H 3.380034 5.139841 5.009023 9.885455 6.130869 45 H 2.556542 3.927164 3.540194 8.132909 4.485800 46 H 2.766994 4.796201 4.187643 8.573824 5.083995 47 H 2.690435 4.482107 4.395355 9.435817 5.582032 48 H 3.436360 5.706857 5.403215 10.241555 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036483 9.077457 9.031274 7.922560 6.712384 27 C 8.698284 9.605506 9.359302 8.137000 7.052968 28 C 10.081535 10.988733 10.717731 9.473249 8.413841 29 C 10.846834 11.853710 11.708772 10.518600 9.377760 30 C 10.332358 11.439385 11.457456 10.361838 9.131769 31 C 8.978991 10.110017 10.189890 9.146945 7.885046 32 H 7.948461 8.400367 8.132905 7.369505 6.859022 33 H 9.105699 10.072801 10.137519 9.239037 8.180492 34 H 5.103346 5.998945 5.846433 4.729967 3.535817 35 H 6.804418 8.074367 8.403207 7.546280 6.171287 36 H 2.932188 4.252795 5.275705 5.288978 4.291945 37 H 1.085012 2.132905 3.389739 3.875431 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247796 9.040389 8.663089 7.389021 6.406313 42 H 11.923903 12.919678 12.745668 11.534791 10.415943 43 H 11.065121 12.224346 12.325168 11.275104 10.012321 44 H 7.095373 8.254105 8.567411 7.791190 6.554818 45 H 5.426162 6.526822 6.825771 6.107345 4.917480 46 H 6.440749 7.428329 7.307564 6.150643 4.920075 47 H 6.779482 7.936257 8.091763 7.127060 5.814714 48 H 7.831979 8.935014 8.935038 7.822236 6.540020 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627985 5.616689 6.436705 7.198462 7.208005 33 H 3.174154 3.707423 4.121298 4.109425 3.623702 34 H 3.195862 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302191 8.312496 9.600775 10.033373 9.220649 37 H 8.340766 9.143984 10.514602 11.166473 10.527509 38 H 10.055782 10.629496 12.015088 12.850798 12.390363 39 H 8.144730 8.174145 9.455685 10.593218 10.578453 40 H 5.893486 6.117415 7.455291 8.467895 8.313832 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937640 4.995524 4.059893 45 H 3.463033 4.490935 5.717382 6.142523 5.438010 46 H 3.324184 3.653431 4.731984 5.436509 5.219834 47 H 4.007343 4.726427 5.637060 5.957002 5.402463 48 H 2.666406 3.192193 3.926361 4.232191 3.842981 31 32 33 34 35 31 C 0.000000 32 H 6.472059 0.000000 33 H 3.117165 4.163173 0.000000 34 H 4.434974 5.040312 4.990434 0.000000 35 H 2.835358 7.123707 4.775683 3.474752 0.000000 36 H 7.860926 8.760485 8.544707 5.216190 5.207826 37 H 9.150423 8.403838 9.278517 5.631696 6.818152 38 H 11.044763 9.155428 10.910935 7.022431 8.942674 39 H 9.441216 7.423473 9.517778 5.019201 8.084082 40 H 7.126843 6.494711 7.597338 2.752218 5.630483 41 H 3.369651 5.280843 4.269605 3.172574 4.523807 42 H 3.390748 7.979719 4.876511 6.933496 6.066637 43 H 2.136503 7.996129 4.120423 6.556914 4.579108 44 H 2.813038 5.156231 2.674051 3.644860 2.556627 45 H 4.109386 4.602895 3.785356 2.558480 3.022900 46 H 4.246919 7.426668 6.270239 2.646018 3.063027 47 H 4.426126 8.601575 6.839895 3.874282 2.512201 48 H 3.062284 7.887495 5.749371 3.741842 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312214 0.000000 38 H 4.712215 2.456519 0.000000 39 H 6.302915 4.960174 4.306913 0.000000 40 H 4.764151 4.301287 4.959124 2.472274 0.000000 41 H 8.207930 8.804214 10.086104 7.324557 5.425998 42 H 11.096124 12.249524 13.922147 11.567798 9.485737 43 H 9.734639 11.177313 13.144235 11.543735 9.235789 44 H 6.030752 7.107334 9.061399 8.306300 6.113494 45 H 4.832549 5.528731 7.345114 6.678563 4.606642 46 H 5.807120 6.876367 8.453255 6.377338 4.041527 47 H 5.372214 6.965018 8.864977 7.545736 5.158400 48 H 6.703001 8.111954 9.924056 8.087247 5.702681 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995938 4.538483 0.000000 45 H 4.566546 7.201886 6.089706 1.771813 0.000000 46 H 3.494518 6.390631 6.054384 4.766715 4.410454 47 H 4.896111 6.870050 5.981431 4.905123 4.824662 48 H 3.557313 5.128272 4.538814 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1694624779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000017 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2213 1157. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000033 0.000000691 0.000000336 2 9 0.000000278 0.000001109 0.000000663 3 9 -0.000000459 0.000000365 -0.000000099 4 8 -0.000000104 -0.000000034 -0.000000214 5 7 0.000000546 -0.000000182 0.000000296 6 7 0.000000909 -0.000000670 0.000000357 7 7 0.000000958 -0.000000650 0.000000506 8 7 -0.000000204 0.000000083 -0.000000159 9 7 -0.000000452 -0.000002028 -0.000001176 10 6 0.000000909 -0.000000623 0.000000039 11 6 0.000001116 0.000000084 0.000000490 12 6 0.000000449 0.000000064 0.000000350 13 6 0.000000054 0.000000347 0.000000180 14 6 -0.000000183 0.000000623 0.000000204 15 6 -0.000000635 0.000000796 -0.000000009 16 6 -0.000000151 0.000000449 0.000000029 17 6 -0.000000064 0.000000312 0.000000053 18 6 -0.000000212 -0.000000109 0.000000049 19 6 -0.000000282 -0.000001768 -0.000000895 20 6 -0.000000175 -0.000000475 -0.000000286 21 6 -0.000000058 -0.000000648 -0.000000331 22 6 -0.000000067 -0.000001038 -0.000000542 23 6 -0.000000367 -0.000001269 -0.000000746 24 6 -0.000000477 -0.000001147 -0.000000791 25 6 -0.000000366 -0.000000743 -0.000000553 26 6 0.000000002 0.000000519 0.000000260 27 6 -0.000000137 0.000000330 -0.000000044 28 6 -0.000000288 0.000000549 0.000000082 29 6 -0.000000096 0.000000904 0.000000354 30 6 0.000000125 0.000001085 0.000000481 31 6 0.000000065 0.000000972 0.000000420 32 1 0.000000959 -0.000001149 0.000000099 33 1 0.000000880 0.000000188 0.000000644 34 1 -0.000000207 -0.000000150 -0.000000075 35 1 -0.000000029 0.000000953 0.000000389 36 1 0.000000063 0.000000272 0.000000116 37 1 0.000000141 -0.000000437 -0.000000131 38 1 0.000000035 -0.000001158 -0.000000495 39 1 -0.000000620 -0.000001354 -0.000000942 40 1 -0.000000531 -0.000000630 -0.000000590 41 1 -0.000000322 0.000000053 -0.000000160 42 1 -0.000000147 0.000001041 0.000000389 43 1 0.000000202 0.000001383 0.000000735 44 1 0.000000635 0.000000470 0.000000561 45 1 0.000000522 0.000000056 0.000000404 46 1 -0.000000787 0.000000539 -0.000000243 47 1 -0.000000784 0.000001027 -0.000000025 48 1 -0.000000679 0.000000997 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000607 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 0.000000048 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= -1.73D-11 DEPred=-4.79D-12 R= 3.60D+00 Trust test= 3.60D+00 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 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 --- 0.00190 0.00268 0.00303 0.00400 0.00482 Eigenvalues --- 0.00803 0.00946 0.01221 0.01381 0.01624 Eigenvalues --- 0.01796 0.01911 0.02043 0.02068 0.02078 Eigenvalues --- 0.02129 0.02140 0.02171 0.02177 0.02183 Eigenvalues --- 0.02186 0.02202 0.02209 0.02216 0.02229 Eigenvalues --- 0.02236 0.02253 0.02263 0.02296 0.02400 Eigenvalues --- 0.02484 0.02496 0.03105 0.04615 0.04625 Eigenvalues --- 0.04908 0.05090 0.05413 0.05539 0.05582 Eigenvalues --- 0.05726 0.05991 0.06537 0.06683 0.07059 Eigenvalues --- 0.07437 0.08519 0.08556 0.09809 0.12587 Eigenvalues --- 0.14901 0.15530 0.15810 0.15881 0.15953 Eigenvalues --- 0.15996 0.15999 0.16000 0.16004 0.16012 Eigenvalues --- 0.16021 0.16090 0.16146 0.16861 0.18431 Eigenvalues --- 0.18854 0.19307 0.20647 0.22025 0.22123 Eigenvalues --- 0.22498 0.22913 0.23117 0.23352 0.23858 Eigenvalues --- 0.24086 0.24587 0.24721 0.24878 0.24963 Eigenvalues --- 0.25075 0.25138 0.25798 0.25994 0.26875 Eigenvalues --- 0.27459 0.29031 0.29398 0.29467 0.31014 Eigenvalues --- 0.32279 0.33487 0.34433 0.34489 0.34535 Eigenvalues --- 0.34621 0.34714 0.34813 0.35094 0.35328 Eigenvalues --- 0.35414 0.35462 0.35471 0.35493 0.35519 Eigenvalues --- 0.35685 0.35910 0.35967 0.36399 0.36737 Eigenvalues --- 0.39737 0.40207 0.40894 0.41730 0.42328 Eigenvalues --- 0.42872 0.44086 0.45367 0.45699 0.46584 Eigenvalues --- 0.46738 0.46811 0.47413 0.47537 0.47739 Eigenvalues --- 0.47989 0.48271 0.49185 0.51319 0.51845 Eigenvalues --- 0.52230 0.53638 0.54375 0.56071 0.59217 Eigenvalues --- 0.62867 0.67561 1.25868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-4.40159698D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89936972D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 -0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 -0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 -0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 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2.09545 A59 2.09359 -0.00000 0.00000 0.00000 0.00000 2.09359 A60 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A66 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 -0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10125 0.00000 0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 -0.00000 0.00000 0.00000 0.00000 2.06962 A73 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A74 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A75 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A77 2.11967 -0.00000 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3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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=-1.780629D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979389 6.699117 2 9 0 -1.993587 10.817057 2.790058 3 9 0 2.391083 9.345651 -0.041698 4 8 0 1.083796 8.428310 4.480284 5 7 0 1.110952 11.214348 5.090829 6 7 0 2.125216 10.941049 5.939608 7 7 0 2.681772 12.650532 4.565861 8 7 0 -0.489283 7.380105 6.492276 9 7 0 3.766232 4.199926 11.972470 10 6 0 3.039710 11.827074 5.584910 11 6 0 1.460307 12.231186 4.281569 12 6 0 -0.109733 10.439014 5.114067 13 6 0 -0.053226 9.196317 4.182438 14 6 0 -1.352498 8.344416 4.379582 15 6 0 -1.369604 7.119272 3.455851 16 6 0 -1.475248 7.895609 5.810156 17 6 0 -2.183635 7.277656 8.054228 18 6 0 -0.864002 7.030441 7.772137 19 6 0 2.981161 4.681983 11.262305 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110534 6.363068 10.063675 22 6 0 0.820063 5.787240 10.912892 23 6 0 2.016352 5.273841 10.389999 24 6 0 2.265929 5.345776 9.012361 25 6 0 1.325519 5.921011 8.171985 26 6 0 0.071675 9.646019 2.730612 27 6 0 1.188210 9.284998 1.974456 28 6 0 1.302801 9.709729 0.659453 29 6 0 0.338856 10.493386 0.044095 30 6 0 -0.779688 10.860660 0.785681 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997086 11.884014 6.085695 33 1 0 0.802706 12.631587 3.522675 34 1 0 0.898809 7.980881 5.329978 35 1 0 -2.210899 8.979277 4.143883 36 1 0 -2.733829 7.070002 8.960797 37 1 0 -1.020613 6.776515 10.485655 38 1 0 0.630902 5.740019 11.979867 39 1 0 3.190893 4.948736 8.607951 40 1 0 1.514023 5.969845 7.105424 41 1 0 1.960924 8.672309 2.421530 42 1 0 0.461937 10.806434 -0.986569 43 1 0 -1.566282 11.471869 0.357106 44 1 0 -0.941655 11.087913 4.835977 45 1 0 -0.251921 10.115133 6.146431 46 1 0 -0.489820 6.497028 3.635493 47 1 0 -2.264909 6.519236 3.637489 48 1 0 -1.371358 7.427245 2.407449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927237 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795710 0.000000 5 N 5.446904 3.884527 5.610134 2.852282 0.000000 6 N 5.938296 5.186480 6.196128 3.086752 1.350499 7 N 7.632935 5.326733 5.677705 4.515308 2.192189 8 N 2.556056 5.270862 7.406260 2.760692 4.384771 9 N 9.349247 12.699553 13.141909 9.011523 10.178881 10 C 7.218609 5.845118 6.183599 4.073990 2.083184 11 C 6.596197 4.019172 5.280464 3.826633 1.345701 12 C 4.088688 3.015433 5.833647 2.422627 1.446290 13 C 4.036799 2.886264 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715557 3.808707 5.597533 2.963481 5.059245 16 C 1.737249 4.233737 7.162075 2.932752 4.268476 17 C 1.714649 6.346256 9.526210 4.977267 5.927358 18 C 2.543235 6.358894 8.775636 4.072376 5.347423 19 C 8.188894 11.583014 12.242486 7.976889 9.179139 20 C 3.982879 7.642660 9.472172 4.749097 6.060092 21 C 4.699298 8.734381 10.829241 6.071730 7.053803 22 C 6.073852 9.959725 11.624691 6.958682 7.964580 23 C 6.764698 10.225750 11.204479 6.763509 8.011902 24 C 6.297186 9.316408 9.899023 5.607065 7.152099 25 C 4.981851 7.997053 8.962598 4.469186 6.128537 26 C 5.267915 2.374904 3.627062 2.359779 3.018340 27 C 6.424959 3.624395 2.348501 2.650282 3.666080 28 C 7.595378 4.078214 1.344813 4.035933 4.683779 29 C 7.843983 3.617370 2.352932 4.949672 5.156107 30 C 6.931673 2.343710 3.610207 4.799895 4.715285 31 C 5.611303 1.354449 4.068829 3.688062 3.682867 32 H 8.006220 6.920100 6.824037 4.796508 3.125377 33 H 6.777306 3.412990 5.101477 4.320135 2.136046 34 H 4.099658 4.781322 5.739719 0.977953 3.249231 35 H 2.845765 2.292924 6.231497 3.357343 4.114237 36 H 2.448641 7.257163 10.606047 6.041048 6.850883 37 H 4.423488 8.746135 11.360691 6.574302 7.303566 38 H 6.770154 10.822054 12.673470 7.979709 8.812353 39 H 7.122450 9.755198 9.735963 5.795250 7.480253 40 H 4.926378 7.377071 7.952776 3.622223 5.632572 41 H 6.561040 4.513747 2.589579 2.251079 3.782799 42 H 8.877447 4.504732 2.597744 5.994052 6.125551 43 H 7.374025 2.555508 4.510054 5.769469 5.444450 44 H 4.150908 2.316400 6.159086 3.361913 2.072228 45 H 3.497172 3.845951 6.772777 2.721315 2.044503 46 H 4.208566 4.651744 5.471379 2.630550 5.189758 47 H 3.463582 4.388966 6.572922 3.945719 5.962609 48 H 4.611342 3.467619 4.882066 3.365496 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452119 6.445468 0.000000 9 N 9.194080 11.289228 7.632528 0.000000 10 C 1.321798 1.358184 5.749142 9.975076 0.000000 11 C 2.203554 1.322365 5.676364 11.356426 2.087228 12 C 2.434862 3.603310 3.376453 10.049230 3.473816 13 C 3.298082 4.422536 2.970542 10.011833 4.295819 14 C 4.612015 5.903615 2.477602 10.051376 5.733517 15 C 5.743587 6.945546 3.172204 10.364951 6.792521 16 C 4.717500 6.437265 1.305051 8.894117 5.990993 17 C 6.038068 8.044171 2.306734 7.760539 7.353779 18 C 5.252280 7.378221 1.378668 6.862484 6.559772 19 C 8.260730 10.412961 6.486681 1.163207 9.126257 20 C 5.642882 7.882518 2.462903 5.393134 6.868958 21 C 6.554725 8.806540 3.732654 4.832391 7.735550 22 C 7.280023 9.531818 4.877854 3.510297 8.354269 23 C 7.206600 9.422257 5.089872 2.592218 8.190299 24 C 6.385037 8.561761 4.252120 3.510859 7.372474 25 C 5.551919 7.754353 2.871216 4.833520 6.671805 26 C 4.023902 4.382675 4.427093 11.345556 4.659748 27 C 4.398058 4.502546 5.182017 11.509321 4.788067 28 C 5.483845 5.080345 6.531503 12.822277 5.635613 29 C 6.176452 5.530723 7.208146 13.915484 6.306660 30 C 5.916746 5.429098 6.690577 13.790396 6.209215 31 C 4.909435 4.874146 5.366030 12.572105 5.435009 32 H 2.101052 2.151162 6.370086 9.682594 1.081941 33 H 3.232416 2.149299 6.169751 12.299368 3.147101 34 H 3.261643 5.056527 1.907529 8.163360 4.409268 35 H 5.086755 6.131428 3.322087 10.947835 6.144543 36 H 6.908177 8.932330 3.350784 7.717403 8.207320 37 H 6.921426 9.124456 4.073538 5.635896 8.124757 38 H 8.109773 10.340636 5.835954 3.493170 9.151506 39 H 6.645565 8.712941 4.891966 3.494528 7.514862 40 H 5.142525 7.241864 2.525474 5.647407 6.240738 41 H 4.189396 4.576464 4.923847 10.699617 4.596008 42 H 7.124362 6.257622 8.281163 14.916468 7.132388 43 H 6.713662 6.094984 7.452702 14.704883 6.976480 44 H 3.262708 3.955245 4.086049 10.978985 4.118073 45 H 2.525013 4.187243 2.767006 9.223772 3.752450 46 H 5.647715 6.984998 2.990156 9.638250 6.683352 47 H 6.642694 7.932485 3.470411 10.546364 7.752714 48 H 6.086789 6.954807 4.179245 11.326962 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392792 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901006 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969525 2.522588 1.504339 2.481252 17 C 7.214481 4.789551 4.817744 3.915583 4.672559 18 C 6.680885 4.387782 4.270166 3.670775 4.346706 19 C 10.393947 8.972060 8.928115 8.919972 9.263383 20 C 7.399992 5.369001 5.282846 4.933551 5.478301 21 C 8.386603 6.411861 6.528364 6.146310 6.769080 22 C 9.268700 7.491989 7.594962 7.344611 7.885202 23 C 9.275061 7.683405 7.629075 7.543387 7.934275 24 C 8.392752 6.839703 6.597977 6.599053 6.872932 25 C 7.414298 5.641201 5.342757 5.237077 5.562502 26 C 3.319165 2.518453 1.525002 2.538019 2.997950 27 C 3.751911 3.587975 2.534604 3.622779 3.664330 28 C 4.416139 4.729767 3.809702 4.770121 4.655326 29 C 4.715272 5.090069 4.354538 5.125934 5.093482 30 C 4.372316 4.400176 3.851719 4.424446 4.634198 31 C 3.676387 3.114031 2.564716 3.127938 3.614974 32 H 3.132195 4.460723 5.220261 6.637592 7.643311 33 H 1.081055 2.858750 3.601248 4.874324 5.925286 34 H 4.413562 2.665744 1.923669 2.470586 3.066011 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131653 5.747474 5.877037 4.951741 5.671682 37 H 8.625491 6.564874 6.820691 6.312891 7.046803 38 H 10.103809 8.352742 8.556514 8.275330 8.863589 39 H 8.645611 7.296883 6.939122 7.074754 7.214811 40 H 6.868875 5.155148 4.627120 4.613647 4.791228 41 H 4.046723 3.828657 2.726203 3.862674 3.817612 42 H 5.547967 6.138367 5.438428 6.176510 6.056797 43 H 5.013802 5.081043 4.701132 5.099704 5.346588 44 H 2.717326 1.091099 2.189647 2.811381 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178949 46 H 6.091057 4.227280 2.788535 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882900 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433011 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722664 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452351 2.424894 23 C 6.327709 5.206821 4.270279 1.429011 2.800917 24 C 5.545464 4.944573 3.764667 2.452433 2.425319 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290605 6.763101 27 C 4.872064 7.236187 6.550398 10.519818 7.365668 28 C 6.126853 8.529532 7.903410 11.853928 8.745429 29 C 6.579276 8.992559 8.553449 12.907456 9.546682 30 C 5.875430 8.224401 7.967952 12.731052 9.097489 31 C 4.534315 6.862764 6.616149 11.491817 7.770046 32 H 6.777147 7.955813 7.073289 8.927409 7.172793 33 H 5.731591 7.623502 7.225558 11.306801 8.092715 34 H 2.423631 4.173431 3.158319 7.100100 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607623 2.940727 37 H 4.829012 2.741459 2.729870 4.583061 2.163391 38 H 6.866424 5.069180 4.648109 2.675454 3.408064 39 H 6.187454 5.883539 4.634031 2.675956 3.408612 40 H 3.784445 4.035254 2.687819 4.592466 2.152602 41 H 4.888079 7.130899 6.269364 9.753096 6.897772 42 H 7.643366 10.059191 9.629702 13.924450 10.616715 43 H 6.521785 8.787391 8.671918 13.627368 9.876297 44 H 3.380022 5.139816 5.009006 9.885449 6.130855 45 H 2.556540 3.927147 3.540182 8.132903 4.485789 46 H 2.766994 4.796208 4.187645 8.573819 5.083994 47 H 2.690436 4.482119 4.395360 9.435814 5.582034 48 H 3.436360 5.706863 5.403216 10.241551 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036466 9.077443 9.031274 7.922576 6.712402 27 C 8.698269 9.605493 9.359304 8.137018 7.052987 28 C 10.081520 10.988720 10.717732 9.473266 8.413859 29 C 10.846818 11.853697 11.708773 10.518616 9.377777 30 C 10.332341 11.439371 11.457456 10.361853 9.131785 31 C 8.978974 10.110002 10.189889 9.146960 7.885062 32 H 7.948440 8.400354 8.132940 7.369588 6.859101 33 H 9.105659 10.072770 10.137529 9.239087 8.180540 34 H 5.103331 5.998933 5.846433 4.729983 3.535838 35 H 6.804412 8.074362 8.403206 7.546284 6.171292 36 H 2.932196 4.252799 5.275702 5.288969 4.291935 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875421 3.411257 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247782 9.040377 8.663091 7.389039 6.406333 42 H 11.923888 12.919664 12.745669 11.534807 10.415960 43 H 11.065105 12.224331 12.325168 11.275119 10.012336 44 H 7.095333 8.254070 8.567403 7.791207 6.554837 45 H 5.426121 6.526788 6.825763 6.107364 4.917503 46 H 6.440756 7.428333 7.307560 6.150630 4.920062 47 H 6.779498 7.936269 8.091761 7.127044 5.814697 48 H 7.831983 8.935016 8.935034 7.822227 6.540012 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627971 5.616668 6.436675 7.198432 7.207980 33 H 3.174175 3.707459 4.121334 4.109450 3.623712 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302186 8.312495 9.600774 10.033371 9.220645 37 H 8.340734 9.143955 10.514574 11.166444 10.527478 38 H 10.055759 10.629474 12.015067 12.850776 12.390340 39 H 8.144759 8.174177 9.455716 10.593247 10.578481 40 H 5.893522 6.117453 7.455326 8.467928 8.313864 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996891 4.937645 4.995529 4.059899 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324189 3.653438 4.731993 5.436517 5.219841 47 H 4.007346 4.726431 5.637065 5.957008 5.402467 48 H 2.666409 3.192197 3.926367 4.232198 3.842987 31 32 33 34 35 31 C 0.000000 32 H 6.472041 0.000000 33 H 3.117172 4.163172 0.000000 34 H 4.434974 5.040324 4.990455 0.000000 35 H 2.835357 7.123707 4.775676 3.474752 0.000000 36 H 7.860921 8.760487 8.544676 5.216188 5.207826 37 H 9.150390 8.403779 9.278441 5.631669 6.818139 38 H 11.044740 9.155387 10.910881 7.022412 8.942666 39 H 9.441244 7.423597 9.517860 5.019229 8.084091 40 H 7.126875 6.494832 7.597425 2.752265 5.630493 41 H 3.369651 5.280824 4.269645 3.172574 4.523808 42 H 3.390748 7.979685 4.876534 6.933496 6.066637 43 H 2.136503 7.996103 4.120422 6.556915 4.579107 44 H 2.813042 5.156232 2.674040 3.644858 2.556623 45 H 4.109389 4.602900 3.785350 2.558477 3.022906 46 H 4.246924 7.426670 6.270261 2.646014 3.063027 47 H 4.426129 8.601577 6.839903 3.874279 2.512201 48 H 3.062289 7.887489 5.749388 3.741838 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312236 0.000000 38 H 4.712224 2.456521 0.000000 39 H 6.302904 4.960175 4.306913 0.000000 40 H 4.764137 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804187 10.086084 7.324590 5.426038 42 H 11.096123 12.249495 13.922125 11.567827 9.485769 43 H 9.734635 11.177281 13.144212 11.543761 9.235818 44 H 6.030725 7.107267 9.061350 8.306336 6.113539 45 H 4.832530 5.528664 7.345065 6.678600 4.606695 46 H 5.807129 6.876379 8.453264 6.377319 4.041501 47 H 5.372229 6.965045 8.864997 7.545710 5.158365 48 H 6.703009 8.111960 9.924060 8.087235 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538488 0.000000 45 H 4.566542 7.201887 6.089709 1.771813 0.000000 46 H 3.494524 6.390639 6.054390 4.766712 4.410452 47 H 4.896115 6.870055 5.981435 4.905118 4.824664 48 H 3.557315 5.128279 4.538820 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692762456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000030 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 4.44D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2813 408. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2213 1157. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000053 0.000000679 0.000000379 2 9 0.000000388 0.000001059 0.000000668 3 9 -0.000000396 0.000000328 -0.000000143 4 8 -0.000000091 -0.000000100 -0.000000132 5 7 0.000000690 -0.000000109 0.000000364 6 7 0.000000724 -0.000000559 0.000000243 7 7 0.000001102 -0.000000535 0.000000377 8 7 -0.000000094 0.000000013 -0.000000122 9 7 -0.000000418 -0.000002062 -0.000001148 10 6 0.000000919 -0.000000778 0.000000226 11 6 0.000000791 -0.000000173 0.000000462 12 6 0.000000544 0.000000195 0.000000312 13 6 0.000000009 0.000000385 0.000000163 14 6 -0.000000187 0.000000520 0.000000147 15 6 -0.000000650 0.000000895 -0.000000013 16 6 -0.000000244 0.000000536 0.000000166 17 6 -0.000000046 0.000000305 0.000000030 18 6 -0.000000119 -0.000000051 -0.000000015 19 6 -0.000000355 -0.000001684 -0.000000957 20 6 -0.000000190 -0.000000475 -0.000000429 21 6 -0.000000045 -0.000000629 -0.000000322 22 6 -0.000000138 -0.000001065 -0.000000507 23 6 -0.000000279 -0.000001326 -0.000000753 24 6 -0.000000447 -0.000001106 -0.000000770 25 6 -0.000000447 -0.000000708 -0.000000557 26 6 -0.000000025 0.000000535 0.000000196 27 6 -0.000000198 0.000000326 0.000000047 28 6 -0.000000322 0.000000576 0.000000084 29 6 -0.000000065 0.000000888 0.000000309 30 6 0.000000076 0.000001084 0.000000595 31 6 0.000000049 0.000000927 0.000000476 32 1 0.000001029 -0.000001131 0.000000135 33 1 0.000000925 0.000000216 0.000000634 34 1 -0.000000162 -0.000000165 -0.000000107 35 1 -0.000000033 0.000000950 0.000000377 36 1 -0.000000020 0.000000250 0.000000127 37 1 0.000000112 -0.000000499 -0.000000114 38 1 -0.000000001 -0.000001191 -0.000000501 39 1 -0.000000606 -0.000001311 -0.000000954 40 1 -0.000000484 -0.000000597 -0.000000566 41 1 -0.000000353 0.000000062 -0.000000167 42 1 -0.000000150 0.000001049 0.000000361 43 1 0.000000199 0.000001390 0.000000719 44 1 0.000000640 0.000000478 0.000000610 45 1 0.000000529 0.000000053 0.000000320 46 1 -0.000000770 0.000000539 -0.000000232 47 1 -0.000000769 0.000001034 -0.000000025 48 1 -0.000000672 0.000000983 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000038 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 46 DE= -1.36D-12 DEPred=-1.78D-11 R= 7.66D-02 Trust test= 7.66D-02 RLast= 9.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 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 --- 0.00191 0.00258 0.00306 0.00399 0.00506 Eigenvalues --- 0.00797 0.00941 0.01196 0.01395 0.01621 Eigenvalues --- 0.01796 0.01909 0.02042 0.02068 0.02077 Eigenvalues --- 0.02129 0.02139 0.02171 0.02177 0.02183 Eigenvalues --- 0.02186 0.02202 0.02208 0.02217 0.02229 Eigenvalues --- 0.02236 0.02253 0.02263 0.02297 0.02397 Eigenvalues --- 0.02484 0.02496 0.03098 0.04609 0.04628 Eigenvalues --- 0.04872 0.05087 0.05423 0.05539 0.05580 Eigenvalues --- 0.05748 0.05980 0.06529 0.06686 0.07066 Eigenvalues --- 0.07436 0.08520 0.08558 0.09801 0.12590 Eigenvalues --- 0.14914 0.15525 0.15799 0.15870 0.15952 Eigenvalues --- 0.15996 0.15999 0.16000 0.16003 0.16012 Eigenvalues --- 0.16021 0.16089 0.16151 0.16870 0.18367 Eigenvalues --- 0.18831 0.19315 0.20580 0.22015 0.22084 Eigenvalues --- 0.22437 0.22910 0.23130 0.23354 0.23850 Eigenvalues --- 0.24076 0.24582 0.24721 0.24874 0.24966 Eigenvalues --- 0.25074 0.25146 0.25801 0.25991 0.26857 Eigenvalues --- 0.27449 0.29075 0.29393 0.29470 0.31030 Eigenvalues --- 0.32276 0.33499 0.34424 0.34488 0.34533 Eigenvalues --- 0.34609 0.34716 0.34811 0.35121 0.35328 Eigenvalues --- 0.35414 0.35463 0.35470 0.35492 0.35524 Eigenvalues --- 0.35685 0.35912 0.35966 0.36387 0.36741 Eigenvalues --- 0.39735 0.40192 0.40879 0.41732 0.42321 Eigenvalues --- 0.42865 0.44037 0.45367 0.45688 0.46585 Eigenvalues --- 0.46739 0.46812 0.47395 0.47551 0.47729 Eigenvalues --- 0.47987 0.48285 0.49177 0.51230 0.51820 Eigenvalues --- 0.52208 0.53633 0.54356 0.56082 0.59243 Eigenvalues --- 0.62880 0.67522 1.25839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.14168581D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91173399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 -0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 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2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 0.00000 0.00000 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0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-1.264255D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965473 7.979387 6.699119 2 9 0 -1.993587 10.817063 2.790059 3 9 0 2.391070 9.345635 -0.041705 4 8 0 1.083793 8.428313 4.480285 5 7 0 1.110960 11.214346 5.090828 6 7 0 2.125213 10.941051 5.939622 7 7 0 2.681801 12.650506 4.565853 8 7 0 -0.489284 7.380115 6.492280 9 7 0 3.766239 4.199936 11.972469 10 6 0 3.039720 11.827060 5.584920 11 6 0 1.460334 12.231168 4.281555 12 6 0 -0.109731 10.439022 5.114063 13 6 0 -0.053228 9.196322 4.182439 14 6 0 -1.352501 8.344424 4.379586 15 6 0 -1.369612 7.119280 3.455856 16 6 0 -1.475249 7.895617 5.810160 17 6 0 -2.183639 7.277651 8.054228 18 6 0 -0.864004 7.030443 7.772139 19 6 0 2.981167 4.681992 11.262304 20 6 0 0.123672 6.433772 8.681940 21 6 0 -0.110554 6.363027 10.063671 22 6 0 0.820044 5.787200 10.912887 23 6 0 2.016355 5.273847 10.389999 24 6 0 2.265952 5.345825 9.012367 25 6 0 1.325539 5.921058 8.171991 26 6 0 0.071671 9.646019 2.730611 27 6 0 1.188203 9.284992 1.974452 28 6 0 1.302792 9.709719 0.659448 29 6 0 0.338848 10.493378 0.044091 30 6 0 -0.779693 10.860658 0.785679 31 6 0 -0.892156 10.436134 2.099932 32 1 0 3.997090 11.883999 6.085714 33 1 0 0.802745 12.631564 3.522648 34 1 0 0.898807 7.980887 5.329980 35 1 0 -2.210902 8.979287 4.143888 36 1 0 -2.733835 7.069992 8.960795 37 1 0 -1.020652 6.776436 10.485649 38 1 0 0.630867 5.739945 11.979858 39 1 0 3.190932 4.948821 8.607960 40 1 0 1.514058 5.969923 7.105434 41 1 0 1.960916 8.672302 2.421527 42 1 0 0.461926 10.806423 -0.986574 43 1 0 -1.566287 11.471868 0.357104 44 1 0 -0.941647 11.087926 4.835971 45 1 0 -0.251923 10.115144 6.146428 46 1 0 -0.489829 6.497035 3.635496 47 1 0 -2.264918 6.519246 3.637496 48 1 0 -1.371369 7.427252 2.407453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927243 0.000000 3 F 8.717677 5.423025 0.000000 4 O 4.639108 4.246558 4.795711 0.000000 5 N 5.446914 3.884531 5.610139 2.852276 0.000000 6 N 5.938297 5.186485 6.196152 3.086757 1.350499 7 N 7.632947 5.326744 5.677701 4.515292 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384766 9 N 9.349247 12.699552 13.141906 9.011521 10.178872 10 C 7.218613 5.845127 6.183617 4.073984 2.083185 11 C 6.596213 4.019182 5.280450 3.826615 1.345701 12 C 4.088700 3.015431 5.833648 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848712 3.008576 5.879164 2.439818 3.848501 15 C 3.715550 3.808705 5.597528 2.963482 5.059243 16 C 1.737249 4.233737 7.162074 2.932752 4.268476 17 C 1.714649 6.346262 9.526209 4.977269 5.927368 18 C 2.543235 6.358897 8.775635 4.072377 5.347425 19 C 8.188895 11.583014 12.242484 7.976888 9.179131 20 C 3.982879 7.642662 9.472170 4.749098 6.060092 21 C 4.699297 8.734396 10.829252 6.071744 7.053833 22 C 6.073851 9.959738 11.624700 6.958693 7.964604 23 C 6.764699 10.225750 11.204477 6.763508 8.011896 24 C 6.297188 9.316396 9.899007 5.607049 7.152063 25 C 4.981853 7.997040 8.962583 4.469168 6.128500 26 C 5.267918 2.374904 3.627062 2.359779 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843984 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799895 4.715292 31 C 5.611307 1.354449 4.068829 3.688062 3.682872 32 H 8.006220 6.920109 6.824065 4.796505 3.125377 33 H 6.777329 3.413000 5.101442 4.320112 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249224 35 H 2.845766 2.292924 6.231496 3.357343 4.114237 36 H 2.448639 7.257169 10.606046 6.041051 6.850896 37 H 4.423486 8.746163 11.360713 6.574327 7.303623 38 H 6.770153 10.822074 12.673487 7.979728 8.812394 39 H 7.122453 9.755177 9.735936 5.795222 7.480194 40 H 4.926382 7.377046 7.952747 3.622184 5.632504 41 H 6.561039 4.513746 2.589579 2.251080 3.782801 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444457 44 H 4.150928 2.316397 6.159083 3.361913 2.072229 45 H 3.497182 3.845945 6.772780 2.721318 2.044502 46 H 4.208559 4.651742 5.471371 2.630550 5.189754 47 H 3.463571 4.388964 6.572916 3.945719 5.962608 48 H 4.611336 3.467616 4.882061 3.365498 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452110 6.445457 0.000000 9 N 9.194066 11.289203 7.632528 0.000000 10 C 1.321798 1.358184 5.749130 9.975051 0.000000 11 C 2.203554 1.322366 5.676357 11.356410 2.087228 12 C 2.434862 3.603310 3.376455 10.049232 3.473816 13 C 3.298087 4.422531 2.970542 10.011832 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733515 15 C 5.743590 6.945538 3.172205 10.364953 6.792519 16 C 4.717495 6.437261 1.305051 8.894117 5.990987 17 C 6.038068 8.044180 2.306734 7.760541 7.353781 18 C 5.252275 7.378218 1.378668 6.862484 6.559766 19 C 8.260716 10.412939 6.486681 1.163207 9.126233 20 C 5.642875 7.882510 2.462903 5.393135 6.868946 21 C 6.554749 8.806568 3.732658 4.832391 7.735574 22 C 7.280042 9.531838 4.877856 3.510297 8.354287 23 C 7.206588 9.422239 5.089873 2.592218 8.190279 24 C 6.384992 8.561704 4.252117 3.510859 7.372416 25 C 5.551872 7.754299 2.871212 4.833520 6.671748 26 C 4.023915 4.382674 4.427092 11.345554 4.659757 27 C 4.398077 4.502541 5.182016 11.509318 4.788079 28 C 5.483866 5.080344 6.531502 12.822275 5.635630 29 C 6.176471 5.530729 7.208145 13.915482 6.306679 30 C 5.916761 5.429108 6.690576 13.790395 6.209232 31 C 4.909447 4.874154 5.366030 12.572104 5.435021 32 H 2.101052 2.151162 6.370072 9.682561 1.081941 33 H 3.232416 2.149299 6.169746 12.299355 3.147101 34 H 3.261641 5.056510 1.907528 8.163359 4.409257 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908179 8.932344 3.350784 7.717407 8.207324 37 H 6.921477 9.124518 4.073546 5.635895 8.124812 38 H 8.109810 10.340679 5.835958 3.493170 9.151545 39 H 6.645495 8.712852 4.891961 3.494529 7.514773 40 H 5.142445 7.241773 2.525466 5.647407 6.240646 41 H 4.189416 4.576452 4.923846 10.699614 4.596017 42 H 7.124383 6.257630 8.281162 14.916466 7.132408 43 H 6.713675 6.094998 7.452702 14.704881 6.976497 44 H 3.262706 3.955249 4.086056 10.978989 4.118073 45 H 2.525008 4.187244 2.767009 9.223778 3.752447 46 H 5.647718 6.984985 2.990159 9.638252 6.683348 47 H 6.642694 7.932479 3.470412 10.546366 7.752711 48 H 6.086795 6.954801 4.179247 11.326964 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481251 17 C 7.214495 4.789565 4.817749 3.915583 4.672553 18 C 6.680888 4.387790 4.270169 3.670775 4.346704 19 C 10.393934 8.972062 8.928115 8.919972 9.263384 20 C 7.399990 5.369008 5.282848 4.933551 5.478300 21 C 8.386634 6.411891 6.528380 6.146315 6.769074 22 C 9.268724 7.492014 7.594975 7.344615 7.885198 23 C 9.275050 7.683408 7.629075 7.543388 7.934276 24 C 8.392708 6.839685 6.597964 6.599049 6.872938 25 C 7.414254 5.641181 5.342741 5.237073 5.562509 26 C 3.319158 2.518453 1.525002 2.538018 2.997947 27 C 3.751897 3.587976 2.534604 3.622777 3.664326 28 C 4.416128 4.729767 3.809702 4.770120 4.655321 29 C 4.715268 5.090069 4.354538 5.125933 5.093477 30 C 4.372319 4.400175 3.851719 4.424445 4.634194 31 C 3.676389 3.114030 2.564716 3.127937 3.614971 32 H 3.132196 4.460722 5.220263 6.637590 7.643311 33 H 1.081055 2.858751 3.601236 4.874320 5.925274 34 H 4.413547 2.665744 1.923669 2.470586 3.066013 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131672 5.747489 5.877042 4.951741 5.671674 37 H 8.625553 6.564925 6.820720 6.312900 7.046794 38 H 10.103853 8.352780 8.556534 8.275336 8.863582 39 H 8.645538 7.296848 6.939098 7.074747 7.214820 40 H 6.868796 5.155103 4.627088 4.613639 4.791242 41 H 4.046704 3.828659 2.726203 3.862672 3.817608 42 H 5.547964 6.138367 5.438428 6.176509 6.056793 43 H 5.013809 5.081042 4.701132 5.099703 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732847 4.178949 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515006 2.171285 1.092981 48 H 5.882891 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944577 3.764667 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290604 6.763102 27 C 4.872063 7.236188 6.550398 10.519816 7.365668 28 C 6.126852 8.529533 7.903411 11.853925 8.745429 29 C 6.579275 8.992560 8.553450 12.907454 9.546682 30 C 5.875430 8.224403 7.967953 12.731051 9.097490 31 C 4.534316 6.862768 6.616151 11.491817 7.770047 32 H 6.777140 7.955809 7.073279 8.927379 7.172777 33 H 5.731594 7.623523 7.225565 11.306790 8.092716 34 H 2.423631 4.173433 3.158320 7.100099 3.772272 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741453 2.729871 4.583060 2.163391 38 H 6.866427 5.069177 4.648109 2.675454 3.408065 39 H 6.187450 5.883543 4.634032 2.675957 3.408612 40 H 3.784441 4.035260 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269364 9.753094 6.897771 42 H 7.643365 10.059192 9.629702 13.924448 10.616715 43 H 6.521785 8.787394 8.671920 13.627367 9.876298 44 H 3.380031 5.139837 5.009020 9.885455 6.130867 45 H 2.556542 3.927161 3.540192 8.132909 4.485799 46 H 2.766994 4.796202 4.187643 8.573821 5.083993 47 H 2.690435 4.482109 4.395356 9.435815 5.582032 48 H 3.436360 5.706858 5.403215 10.241553 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036480 9.077455 9.031274 7.922562 6.712387 27 C 8.698282 9.605504 9.359302 8.137003 7.052971 28 C 10.081533 10.988731 10.717731 9.473252 8.413844 29 C 10.846831 11.853708 11.708772 10.518603 9.377763 30 C 10.332355 11.439383 11.457456 10.361840 9.131772 31 C 8.978989 10.110014 10.189890 9.146947 7.885048 32 H 7.948460 8.400367 8.132913 7.369522 6.859038 33 H 9.105694 10.072797 10.137522 9.239046 8.180501 34 H 5.103343 5.998943 5.846432 4.729969 3.535820 35 H 6.804418 8.074367 8.403207 7.546280 6.171287 36 H 2.932190 4.252797 5.275706 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247794 9.040387 8.663089 7.389023 6.406316 42 H 11.923901 12.919675 12.745668 11.534793 10.415946 43 H 11.065119 12.224344 12.325168 11.275106 10.012323 44 H 7.095367 8.254100 8.567410 7.791193 6.554822 45 H 5.426156 6.526818 6.825770 6.107348 4.917485 46 H 6.440749 7.428328 7.307562 6.150638 4.920071 47 H 6.779484 7.936258 8.091761 7.127056 5.814710 48 H 7.831979 8.935013 8.935036 7.822232 6.540017 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446002 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627983 5.616686 6.436700 7.198457 7.208000 33 H 3.174156 3.707428 4.121302 4.109428 3.623702 34 H 3.195863 3.611649 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106761 36 H 7.302190 8.312496 9.600775 10.033373 9.220648 37 H 8.340761 9.143979 10.514598 11.166469 10.527504 38 H 10.055778 10.629493 12.015085 12.850795 12.390360 39 H 8.144734 8.174150 9.455690 10.593222 10.578457 40 H 5.893491 6.117421 7.455297 8.467900 8.313837 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995525 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324184 3.653432 4.731986 5.436511 5.219836 47 H 4.007343 4.726427 5.637060 5.957003 5.402464 48 H 2.666406 3.192193 3.926362 4.232192 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472055 0.000000 33 H 3.117165 4.163173 0.000000 34 H 4.434974 5.040315 4.990438 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860925 8.760486 8.544702 5.216190 5.207827 37 H 9.150418 8.403830 9.278506 5.631691 6.818150 38 H 11.044760 9.155423 10.910928 7.022427 8.942673 39 H 9.441220 7.423497 9.517793 5.019205 8.084083 40 H 7.126848 6.494734 7.597353 2.752226 5.630484 41 H 3.369651 5.280840 4.269611 3.172574 4.523807 42 H 3.390748 7.979713 4.876513 6.933496 6.066636 43 H 2.136503 7.996124 4.120421 6.556914 4.579107 44 H 2.813039 5.156231 2.674050 3.644860 2.556627 45 H 4.109387 4.602896 3.785355 2.558480 3.022901 46 H 4.246920 7.426668 6.270242 2.646017 3.063027 47 H 4.426126 8.601575 6.839896 3.874281 2.512201 48 H 3.062285 7.887493 5.749373 3.741841 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312218 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764149 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804210 10.086101 7.324562 5.426004 42 H 11.096124 12.249519 13.922144 11.567802 9.485742 43 H 9.734638 11.177308 13.144231 11.543738 9.235793 44 H 6.030747 7.107323 9.061392 8.306306 6.113502 45 H 4.832546 5.528721 7.345106 6.678570 4.606652 46 H 5.807121 6.876368 8.453255 6.377332 4.041520 47 H 5.372217 6.965022 8.864980 7.545730 5.158392 48 H 6.703002 8.111955 9.924056 8.087243 5.702677 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482148 5.995939 4.538483 0.000000 45 H 4.566546 7.201886 6.089706 1.771813 0.000000 46 H 3.494518 6.390633 6.054385 4.766714 4.410453 47 H 4.896111 6.870050 5.981432 4.905122 4.824663 48 H 3.557312 5.128273 4.538815 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1694316085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000027 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1638 133. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2799 368. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000011 0.000000716 0.000000287 2 9 0.000000269 0.000001116 0.000000649 3 9 -0.000000458 0.000000367 -0.000000107 4 8 -0.000000147 -0.000000000 -0.000000225 5 7 0.000000682 -0.000000036 0.000000240 6 7 0.000000864 -0.000000665 0.000000305 7 7 0.000000868 -0.000000494 0.000000295 8 7 -0.000000253 0.000000116 -0.000000128 9 7 -0.000000372 -0.000002077 -0.000001103 10 6 0.000000887 -0.000000838 0.000000245 11 6 0.000001003 -0.000000033 0.000000542 12 6 0.000000484 0.000000047 0.000000366 13 6 0.000000082 0.000000408 0.000000154 14 6 -0.000000185 0.000000634 0.000000232 15 6 -0.000000633 0.000000771 -0.000000015 16 6 -0.000000162 0.000000407 0.000000016 17 6 -0.000000012 0.000000313 0.000000045 18 6 -0.000000168 -0.000000153 0.000000037 19 6 -0.000000601 -0.000001576 -0.000001183 20 6 -0.000000193 -0.000000448 -0.000000313 21 6 -0.000000018 -0.000000675 -0.000000290 22 6 0.000000123 -0.000001111 -0.000000595 23 6 -0.000000294 -0.000001312 -0.000000667 24 6 -0.000000517 -0.000001164 -0.000000614 25 6 -0.000000297 -0.000000784 -0.000000512 26 6 0.000000036 0.000000503 0.000000253 27 6 -0.000000194 0.000000350 -0.000000002 28 6 -0.000000264 0.000000520 0.000000106 29 6 -0.000000103 0.000000914 0.000000334 30 6 0.000000096 0.000001096 0.000000491 31 6 0.000000123 0.000000938 0.000000445 32 1 0.000001024 -0.000001121 0.000000117 33 1 0.000000931 0.000000175 0.000000683 34 1 -0.000000201 -0.000000150 -0.000000073 35 1 -0.000000023 0.000000939 0.000000396 36 1 0.000000049 0.000000269 0.000000154 37 1 0.000000114 -0.000000424 -0.000000132 38 1 0.000000018 -0.000001149 -0.000000538 39 1 -0.000000659 -0.000001330 -0.000000947 40 1 -0.000000539 -0.000000626 -0.000000598 41 1 -0.000000326 0.000000060 -0.000000167 42 1 -0.000000146 0.000001043 0.000000379 43 1 0.000000198 0.000001387 0.000000729 44 1 0.000000650 0.000000454 0.000000567 45 1 0.000000524 0.000000071 0.000000381 46 1 -0.000000799 0.000000543 -0.000000249 47 1 -0.000000790 0.000001018 -0.000000028 48 1 -0.000000682 0.000000994 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000608 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 0.000000053 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 47 DE= -4.55D-13 DEPred=-1.26D-11 R= 3.60D-02 Trust test= 3.60D-02 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 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 --- 0.00189 0.00270 0.00302 0.00399 0.00470 Eigenvalues --- 0.00803 0.00946 0.01224 0.01384 0.01623 Eigenvalues --- 0.01796 0.01911 0.02043 0.02068 0.02078 Eigenvalues --- 0.02128 0.02140 0.02171 0.02176 0.02184 Eigenvalues --- 0.02186 0.02202 0.02209 0.02217 0.02229 Eigenvalues --- 0.02236 0.02253 0.02264 0.02297 0.02399 Eigenvalues --- 0.02484 0.02497 0.03107 0.04618 0.04625 Eigenvalues --- 0.04915 0.05091 0.05414 0.05539 0.05582 Eigenvalues --- 0.05722 0.05998 0.06545 0.06689 0.07059 Eigenvalues --- 0.07432 0.08515 0.08557 0.09819 0.12583 Eigenvalues --- 0.14898 0.15529 0.15808 0.15877 0.15954 Eigenvalues --- 0.15996 0.16000 0.16001 0.16003 0.16013 Eigenvalues --- 0.16021 0.16094 0.16148 0.16854 0.18452 Eigenvalues --- 0.18849 0.19311 0.20648 0.22025 0.22128 Eigenvalues --- 0.22529 0.22913 0.23111 0.23347 0.23854 Eigenvalues --- 0.24071 0.24601 0.24723 0.24872 0.24968 Eigenvalues --- 0.25075 0.25139 0.25797 0.25991 0.26860 Eigenvalues --- 0.27446 0.29043 0.29397 0.29469 0.31024 Eigenvalues --- 0.32277 0.33493 0.34436 0.34490 0.34534 Eigenvalues --- 0.34627 0.34712 0.34813 0.35125 0.35329 Eigenvalues --- 0.35414 0.35463 0.35468 0.35493 0.35525 Eigenvalues --- 0.35686 0.35908 0.35966 0.36392 0.36745 Eigenvalues --- 0.39736 0.40214 0.40804 0.41732 0.42334 Eigenvalues --- 0.42876 0.44096 0.45365 0.45816 0.46591 Eigenvalues --- 0.46751 0.46812 0.47419 0.47548 0.47746 Eigenvalues --- 0.47989 0.48292 0.49187 0.51281 0.51767 Eigenvalues --- 0.52262 0.53636 0.54339 0.56061 0.59238 Eigenvalues --- 0.62873 0.67572 1.25832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-4.88679174D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89353286D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91734 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92580 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 -0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 -0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 0.00000 0.00000 0.00000 0.00000 2.14388 A41 2.15705 0.00000 0.00000 -0.00000 -0.00000 2.15705 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 0.00000 -0.00000 -0.00000 2.24930 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11524 -0.00000 0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07542 0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09904 -0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 -0.00000 0.00000 -0.00000 -0.00000 2.09545 A59 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A60 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A66 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 -0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 A73 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A74 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A75 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A77 2.11967 -0.00000 0.00000 0.00000 0.00000 2.11967 A78 2.08275 0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11911 0.00000 0.00000 0.00000 0.00000 2.11911 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08132 A81 2.08307 0.00000 0.00000 0.00000 0.00000 2.08307 A82 2.05228 -0.00000 0.00000 -0.00000 -0.00000 2.05228 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14198 -0.00000 0.00000 -0.00000 -0.00000 3.14198 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00001 0.00001 3.11675 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11245 -0.00000 0.00000 0.00000 0.00000 -3.11245 D5 1.28153 -0.00000 0.00000 0.00000 0.00000 1.28153 D6 -0.82131 0.00000 0.00000 0.00000 0.00000 -0.82130 D7 -2.92051 -0.00000 0.00000 0.00000 0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11642 0.00000 0.00000 0.00000 0.00000 3.11642 D10 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D11 -3.13235 0.00000 0.00000 0.00000 0.00000 -3.13235 D12 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D13 0.03879 0.00000 0.00000 -0.00000 -0.00000 0.03879 D14 -1.55501 0.00000 0.00000 0.00001 0.00001 -1.55499 D15 2.58200 0.00000 0.00000 0.00002 0.00002 2.58201 D16 0.54350 0.00000 0.00000 0.00002 0.00002 0.54352 D17 1.55411 0.00000 0.00000 0.00002 0.00002 1.55413 D18 -0.59207 0.00000 0.00000 0.00002 0.00002 -0.59205 D19 -2.63056 0.00000 0.00000 0.00002 0.00002 -2.63054 D20 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D21 3.13369 -0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00194 -0.00000 0.00000 -0.00000 -0.00000 0.00194 D25 3.13150 -0.00000 0.00000 -0.00000 -0.00000 3.13150 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12396 -0.00000 0.00000 -0.00001 -0.00001 -3.12396 D28 0.01391 -0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D30 0.92915 0.00000 0.00000 0.00001 0.00001 0.92916 D31 3.04369 0.00000 0.00000 0.00001 0.00001 3.04370 D32 -1.12534 0.00000 0.00000 0.00001 0.00001 -1.12533 D33 3.05757 0.00000 0.00000 0.00001 0.00001 3.05758 D34 -1.11107 -0.00000 0.00000 0.00001 0.00001 -1.11106 D35 1.00308 0.00000 0.00000 0.00001 0.00001 1.00309 D36 -1.13879 0.00000 0.00000 0.00001 0.00001 -1.13878 D37 0.97575 -0.00000 0.00000 0.00001 0.00001 0.97576 D38 3.08990 0.00000 0.00000 0.00001 0.00001 3.08991 D39 -1.05793 -0.00000 0.00000 0.00000 0.00000 -1.05793 D40 1.07178 0.00000 0.00000 0.00000 0.00000 1.07178 D41 3.13584 -0.00000 0.00000 0.00000 0.00000 3.13584 D42 3.11586 0.00000 0.00000 0.00000 0.00000 3.11586 D43 -1.03762 0.00000 0.00000 0.00000 0.00000 -1.03761 D44 1.02644 0.00000 0.00000 0.00000 0.00000 1.02645 D45 1.00841 0.00000 0.00000 0.00000 0.00000 1.00841 D46 3.13812 0.00000 0.00000 0.00000 0.00000 3.13812 D47 -1.08101 -0.00000 0.00000 0.00000 0.00000 -1.08100 D48 -0.01089 -0.00000 0.00000 -0.00000 -0.00000 -0.01089 D49 -3.13946 0.00000 0.00000 -0.00000 -0.00000 -3.13946 D50 2.07147 0.00000 0.00000 -0.00000 -0.00000 2.07147 D51 -1.05710 0.00000 0.00000 -0.00000 -0.00000 -1.05710 D52 -2.10969 -0.00000 0.00000 -0.00000 -0.00000 -2.10969 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00833 -0.00000 0.00000 0.00000 0.00000 1.00833 D55 3.10322 -0.00000 0.00000 0.00000 0.00000 3.10322 D56 -1.09004 -0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13136 0.00000 0.00000 0.00000 0.00000 -1.13136 D58 0.96352 0.00000 0.00000 0.00000 0.00000 0.96352 D59 3.05346 0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08729 -0.00000 0.00000 0.00000 0.00000 3.08730 D61 -1.10100 -0.00000 0.00000 0.00000 0.00000 -1.10100 D62 0.98893 -0.00000 0.00000 0.00000 0.00000 0.98893 D63 2.36269 -0.00000 0.00000 -0.00002 -0.00002 2.36267 D64 -0.80738 -0.00000 0.00000 -0.00001 -0.00001 -0.80739 D65 -1.76930 -0.00000 0.00000 -0.00002 -0.00002 -1.76932 D66 1.34381 0.00000 0.00000 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0.00000 3.13969 D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11695 0.00000 0.00000 0.00000 0.00000 -3.11695 D88 0.01525 0.00000 0.00000 0.00000 0.00000 0.01525 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D94 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D95 -0.00368 0.00000 0.00000 -0.00000 -0.00000 -0.00368 D96 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13291 0.00000 0.00000 -0.00000 -0.00000 -3.13291 D99 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D100 0.00489 0.00000 0.00000 -0.00000 -0.00000 0.00489 D101 -3.12897 0.00000 0.00000 0.00000 0.00000 -3.12897 D102 0.01324 0.00000 0.00000 0.00000 0.00000 0.01324 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000033 0.000004 NO Predicted change in Energy=-1.906825D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965467 7.979394 6.699119 2 9 0 -1.993586 10.817055 2.790057 3 9 0 2.391086 9.345653 -0.041696 4 8 0 1.083798 8.428311 4.480286 5 7 0 1.110949 11.214351 5.090828 6 7 0 2.125215 10.941055 5.939604 7 7 0 2.681763 12.650542 4.565859 8 7 0 -0.489282 7.380104 6.492275 9 7 0 3.766228 4.199916 11.972469 10 6 0 3.039706 11.827083 5.584906 11 6 0 1.460298 12.231193 4.281569 12 6 0 -0.109734 10.439014 5.114067 13 6 0 -0.053225 9.196317 4.182439 14 6 0 -1.352496 8.344414 4.379582 15 6 0 -1.369600 7.119270 3.455852 16 6 0 -1.475246 7.895608 5.810156 17 6 0 -2.183633 7.277661 8.054230 18 6 0 -0.864000 7.030442 7.772138 19 6 0 2.981158 4.681975 11.262304 20 6 0 0.123674 6.433769 8.681939 21 6 0 -0.110529 6.363076 10.063676 22 6 0 0.820067 5.787246 10.912893 23 6 0 2.016350 5.273836 10.389998 24 6 0 2.265923 5.345761 9.012359 25 6 0 1.325513 5.920999 8.171983 26 6 0 0.071676 9.646019 2.730613 27 6 0 1.188212 9.284999 1.974457 28 6 0 1.302804 9.709730 0.659454 29 6 0 0.338858 10.493386 0.044096 30 6 0 -0.779687 10.860659 0.785681 31 6 0 -0.892152 10.436132 2.099933 32 1 0 3.997082 11.884026 6.085690 33 1 0 0.802694 12.631593 3.522677 34 1 0 0.898811 7.980881 5.329978 35 1 0 -2.210898 8.979274 4.143881 36 1 0 -2.733827 7.070009 8.960800 37 1 0 -1.020604 6.776533 10.485658 38 1 0 0.630910 5.740033 11.979869 39 1 0 3.190882 4.948712 8.607948 40 1 0 1.514013 5.969825 7.105421 41 1 0 1.960927 8.672311 2.421532 42 1 0 0.461939 10.806434 -0.986568 43 1 0 -1.566282 11.471867 0.357105 44 1 0 -0.941658 11.087911 4.835979 45 1 0 -0.251920 10.115133 6.146431 46 1 0 -0.489816 6.497027 3.635495 47 1 0 -2.264905 6.519233 3.637489 48 1 0 -1.371353 7.427242 2.407449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927234 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639105 4.246559 4.795710 0.000000 5 N 5.446899 3.884525 5.610133 2.852283 0.000000 6 N 5.938295 5.186478 6.196123 3.086752 1.350499 7 N 7.632930 5.326729 5.677706 4.515312 2.192189 8 N 2.556056 5.270862 7.406260 2.760693 4.384775 9 N 9.349246 12.699554 13.141909 9.011524 10.178890 10 C 7.218607 5.845115 6.183595 4.073992 2.083184 11 C 6.596191 4.019168 5.280466 3.826637 1.345701 12 C 4.088683 3.015433 5.833647 2.422627 1.446290 13 C 4.036797 2.886264 4.882650 1.404054 2.500587 14 C 2.848713 3.008577 5.879165 2.439818 3.848502 15 C 3.715560 3.808708 5.597533 2.963480 5.059245 16 C 1.737249 4.233736 7.162075 2.932752 4.268477 17 C 1.714649 6.346255 9.526209 4.977266 5.927356 18 C 2.543235 6.358894 8.775636 4.072376 5.347424 19 C 8.188893 11.583015 12.242487 7.976890 9.179147 20 C 3.982879 7.642661 9.472172 4.749098 6.060096 21 C 4.699298 8.734379 10.829238 6.071727 7.053801 22 C 6.073852 9.959724 11.624689 6.958679 7.964580 23 C 6.764698 10.225751 11.204480 6.763510 8.011909 24 C 6.297185 9.316411 9.899026 5.607069 7.152113 25 C 4.981850 7.997057 8.962601 4.469191 6.128551 26 C 5.267914 2.374904 3.627062 2.359779 3.018339 27 C 6.424958 3.624395 2.348501 2.650282 3.666079 28 C 7.595377 4.078214 1.344813 4.035933 4.683777 29 C 7.843982 3.617370 2.352932 4.949672 5.156105 30 C 6.931671 2.343710 3.610207 4.799895 4.715283 31 C 5.611301 1.354449 4.068829 3.688062 3.682865 32 H 8.006218 6.920096 6.824032 4.796510 3.125377 33 H 6.777298 3.412985 5.101484 4.320140 2.136046 34 H 4.099657 4.781322 5.739719 0.977953 3.249234 35 H 2.845764 2.292924 6.231497 3.357343 4.114237 36 H 2.448641 7.257161 10.606047 6.041047 6.850880 37 H 4.423488 8.746130 11.360686 6.574297 7.303557 38 H 6.770154 10.822051 12.673466 7.979706 8.812349 39 H 7.122450 9.755204 9.735969 5.795257 7.480273 40 H 4.926377 7.377077 7.952783 3.622233 5.632593 41 H 6.561039 4.513747 2.589579 2.251079 3.782799 42 H 8.877446 4.504732 2.597744 5.994052 6.125549 43 H 7.374023 2.555508 4.510054 5.769469 5.444447 44 H 4.150900 2.316401 6.159087 3.361913 2.072228 45 H 3.497168 3.845952 6.772776 2.721314 2.044503 46 H 4.208569 4.651745 5.471380 2.630550 5.189758 47 H 3.463587 4.388966 6.572922 3.945719 5.962610 48 H 4.611344 3.467621 4.882065 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452125 6.445474 0.000000 9 N 9.194092 11.289243 7.632528 0.000000 10 C 1.321798 1.358184 5.749148 9.975093 0.000000 11 C 2.203554 1.322365 5.676368 11.356437 2.087228 12 C 2.434862 3.603310 3.376455 10.049234 3.473816 13 C 3.298082 4.422538 2.970543 10.011834 4.295820 14 C 4.612016 5.903616 2.477601 10.051375 5.733518 15 C 5.743588 6.945547 3.172202 10.364947 6.792522 16 C 4.717502 6.437266 1.305051 8.894116 5.990995 17 C 6.038069 8.044169 2.306734 7.760538 7.353779 18 C 5.252284 7.378224 1.378668 6.862483 6.559777 19 C 8.260741 10.412976 6.486680 1.163207 9.126272 20 C 5.642889 7.882525 2.462903 5.393134 6.868966 21 C 6.554725 8.806538 3.732654 4.832390 7.735550 22 C 7.280025 9.531820 4.877853 3.510297 8.354273 23 C 7.206610 9.422270 5.089872 2.592217 8.190312 24 C 6.385055 8.561782 4.252120 3.510858 7.372497 25 C 5.551937 7.754372 2.871217 4.833519 6.671825 26 C 4.023899 4.382675 4.427093 11.345557 4.659746 27 C 4.398055 4.502548 5.182017 11.509321 4.788064 28 C 5.483840 5.080345 6.531504 12.822278 5.635609 29 C 6.176447 5.530721 7.208146 13.915485 6.306656 30 C 5.916742 5.429094 6.690577 13.790397 6.209211 31 C 4.909432 4.874143 5.366031 12.572106 5.435006 32 H 2.101052 2.151162 6.370094 9.682613 1.081941 33 H 3.232416 2.149299 6.169753 12.299378 3.147101 34 H 3.261647 5.056533 1.907530 8.163361 4.409273 35 H 5.086755 6.131427 3.322087 10.947835 6.144543 36 H 6.908177 8.932327 3.350784 7.717402 8.207320 37 H 6.921418 9.124446 4.073537 5.635896 8.124749 38 H 8.109771 10.340633 5.835953 3.493170 9.151504 39 H 6.645590 8.712971 4.891967 3.494528 7.514893 40 H 5.142550 7.241891 2.525475 5.647407 6.240767 41 H 4.189393 4.576468 4.923848 10.699618 4.596007 42 H 7.124357 6.257619 8.281163 14.916469 7.132382 43 H 6.713658 6.094979 7.452702 14.704884 6.976475 44 H 3.262708 3.955244 4.086049 10.978987 4.118073 45 H 2.525014 4.187243 2.767008 9.223774 3.752450 46 H 5.647716 6.985001 2.990154 9.638244 6.683354 47 H 6.642695 7.932486 3.470409 10.546359 7.752715 48 H 6.086788 6.954807 4.179244 11.326958 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392794 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901007 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969524 2.522588 1.504339 2.481252 17 C 7.214477 4.789548 4.817743 3.915583 4.672561 18 C 6.680887 4.387781 4.270165 3.670775 4.346705 19 C 10.393958 8.972063 8.928116 8.919971 9.263379 20 C 7.399996 5.369001 5.282847 4.933550 5.478300 21 C 8.386600 6.411856 6.528361 6.146309 6.769080 22 C 9.268700 7.491986 7.594960 7.344610 7.885201 23 C 9.275070 7.683407 7.629076 7.543387 7.934272 24 C 8.392769 6.839711 6.597982 6.599053 6.872927 25 C 7.414313 5.641209 5.342761 5.237078 5.562498 26 C 3.319166 2.518453 1.525002 2.538019 2.997951 27 C 3.751913 3.587975 2.534604 3.622779 3.664330 28 C 4.416140 4.729767 3.809702 4.770121 4.655327 29 C 4.715271 5.090069 4.354538 5.125934 5.093483 30 C 4.372314 4.400176 3.851719 4.424446 4.634199 31 C 3.676384 3.114031 2.564716 3.127938 3.614975 32 H 3.132196 4.460723 5.220262 6.637593 7.643312 33 H 1.081055 2.858750 3.601250 4.874324 5.925288 34 H 4.413568 2.665745 1.923670 2.470586 3.066009 35 H 4.906283 2.736236 2.168904 1.093369 2.154248 36 H 8.131649 5.747470 5.877036 4.951741 5.671684 37 H 8.625480 6.564864 6.820686 6.312889 7.046804 38 H 10.103805 8.352737 8.556510 8.275329 8.863589 39 H 8.645634 7.296895 6.939129 7.074755 7.214804 40 H 6.868897 5.155162 4.627128 4.613648 4.791222 41 H 4.046727 3.828657 2.726203 3.862674 3.817612 42 H 5.547966 6.138368 5.438428 6.176510 6.056798 43 H 5.013799 5.081043 4.701132 5.099704 5.346589 44 H 2.717325 1.091099 2.189647 2.811380 4.223505 45 H 3.299563 1.091280 2.177376 2.732850 4.178950 46 H 6.091060 4.227280 2.788535 2.170420 1.092464 47 H 6.849705 4.710597 3.515007 2.171285 1.092981 48 H 5.882900 4.241254 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433011 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610929 5.699280 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722663 3.028548 2.502848 3.717705 1.403227 22 C 5.979263 4.406303 3.774383 2.452351 2.424894 23 C 6.327708 5.206821 4.270278 1.429010 2.800917 24 C 5.545464 4.944572 3.764667 2.452432 2.425318 25 C 4.161918 3.764107 2.486908 3.718389 1.402643 26 C 3.865293 6.247915 5.756189 10.290606 6.763101 27 C 4.872064 7.236186 6.550398 10.519818 7.365669 28 C 6.126853 8.529532 7.903410 11.853928 8.745429 29 C 6.579276 8.992558 8.553449 12.907456 9.546682 30 C 5.875430 8.224399 7.967951 12.731053 9.097489 31 C 4.534315 6.862763 6.616149 11.491818 7.770046 32 H 6.777151 7.955815 7.073295 8.927428 7.172803 33 H 5.731590 7.623497 7.225557 11.306810 8.092717 34 H 2.423631 4.173431 3.158319 7.100101 3.772272 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607622 2.940727 37 H 4.829011 2.741461 2.729869 4.583061 2.163391 38 H 6.866423 5.069181 4.648109 2.675453 3.408064 39 H 6.187454 5.883537 4.634031 2.675956 3.408612 40 H 3.784445 4.035252 2.687818 4.592466 2.152602 41 H 4.888080 7.130898 6.269364 9.753096 6.897772 42 H 7.643366 10.059191 9.629702 13.924450 10.616715 43 H 6.521784 8.787390 8.671918 13.627369 9.876297 44 H 3.380019 5.139810 5.009003 9.885451 6.130854 45 H 2.556540 3.927144 3.540181 8.132905 4.485790 46 H 2.766994 4.796210 4.187643 8.573813 5.083991 47 H 2.690437 4.482122 4.395360 9.435809 5.582033 48 H 3.436360 5.706865 5.403216 10.241547 6.526202 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036463 9.077441 9.031275 7.922580 6.712406 27 C 8.698266 9.605491 9.359304 8.137022 7.052991 28 C 10.081518 10.988718 10.717733 9.473270 8.413863 29 C 10.846815 11.853694 11.708774 10.518620 9.377780 30 C 10.332339 11.439369 11.457457 10.361856 9.131789 31 C 8.978971 10.110000 10.189890 9.146964 7.885065 32 H 7.948442 8.400360 8.132957 7.369614 6.859124 33 H 9.105655 10.072769 10.137537 9.239101 8.180553 34 H 5.103328 5.998931 5.846434 4.729987 3.535842 35 H 6.804412 8.074362 8.403206 7.546285 6.171293 36 H 2.932197 4.252800 5.275701 5.288968 4.291934 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084641 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247779 9.040375 8.663092 7.389043 6.406337 42 H 11.923886 12.919662 12.745669 11.534810 10.415963 43 H 11.065102 12.224330 12.325169 11.275122 10.012339 44 H 7.095327 8.254066 8.567404 7.791213 6.554843 45 H 5.426115 6.526785 6.825765 6.107371 4.917511 46 H 6.440754 7.428331 7.307556 6.150624 4.920056 47 H 6.779499 7.936269 8.091757 7.127038 5.814690 48 H 7.831982 8.935015 8.935031 7.822223 6.540008 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627968 5.616665 6.436671 7.198426 7.207974 33 H 3.174178 3.707465 4.121339 4.109453 3.623711 34 H 3.195862 3.611648 4.996591 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059845 4.106761 36 H 7.302185 8.312494 9.600774 10.033370 9.220643 37 H 8.340729 9.143950 10.514569 11.166439 10.527473 38 H 10.055755 10.629471 12.015063 12.850772 12.390337 39 H 8.144765 8.174183 9.455722 10.593253 10.578487 40 H 5.893529 6.117460 7.455333 8.467934 8.313870 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745627 3.996892 4.937646 4.995531 4.059900 45 H 3.463033 4.490932 5.717380 6.142524 5.438014 46 H 3.324190 3.653439 4.731994 5.436519 5.219842 47 H 4.007346 4.726431 5.637065 5.957008 5.402468 48 H 2.666409 3.192197 3.926367 4.232198 3.842988 31 32 33 34 35 31 C 0.000000 32 H 6.472037 0.000000 33 H 3.117171 4.163172 0.000000 34 H 4.434974 5.040329 4.990460 0.000000 35 H 2.835357 7.123708 4.775674 3.474752 0.000000 36 H 7.860919 8.760488 8.544670 5.216187 5.207826 37 H 9.150385 8.403772 9.278429 5.631664 6.818138 38 H 11.044736 9.155387 10.910876 7.022408 8.942665 39 H 9.441249 7.423632 9.517881 5.019235 8.084092 40 H 7.126881 6.494863 7.597445 2.752275 5.630494 41 H 3.369651 5.280822 4.269652 3.172574 4.523808 42 H 3.390748 7.979679 4.876537 6.933496 6.066636 43 H 2.136503 7.996097 4.120419 6.556915 4.579107 44 H 2.813044 5.156232 2.674038 3.644858 2.556622 45 H 4.109390 4.602900 3.785349 2.558477 3.022909 46 H 4.246925 7.426672 6.270264 2.646012 3.063027 47 H 4.426129 8.601579 6.839904 3.874278 2.512201 48 H 3.062290 7.887488 5.749390 3.741836 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312240 0.000000 38 H 4.712225 2.456521 0.000000 39 H 6.302902 4.960175 4.306913 0.000000 40 H 4.764135 4.301286 4.959125 2.472275 0.000000 41 H 8.207929 8.804182 10.086080 7.324596 5.426046 42 H 11.096122 12.249490 13.922121 11.567833 9.485775 43 H 9.734633 11.177276 13.144208 11.543767 9.235824 44 H 6.030718 7.107256 9.061343 8.306346 6.113549 45 H 4.832526 5.528654 7.345058 6.678611 4.606707 46 H 5.807131 6.876379 8.453262 6.377311 4.041492 47 H 5.372233 6.965049 8.864999 7.545701 5.158355 48 H 6.703011 8.111961 9.924059 8.087229 5.702661 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482150 5.995946 4.538489 0.000000 45 H 4.566541 7.201887 6.089710 1.771813 0.000000 46 H 3.494525 6.390641 6.054391 4.766712 4.410452 47 H 4.896116 6.870056 5.981435 4.905117 4.824665 48 H 3.557314 5.128279 4.538821 4.413943 4.738974 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722071 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1691920174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000028 0.000009 -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 2047. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2028. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3137 1508. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000004 0.000000662 0.000000440 2 9 0.000000416 0.000001049 0.000000650 3 9 -0.000000369 0.000000320 -0.000000165 4 8 -0.000000072 -0.000000122 -0.000000155 5 7 0.000000650 -0.000000298 0.000000530 6 7 0.000000604 -0.000000425 0.000000074 7 7 0.000001375 -0.000000474 0.000000439 8 7 -0.000000155 0.000000022 -0.000000170 9 7 -0.000000486 -0.000002023 -0.000001209 10 6 0.000000892 -0.000000780 0.000000208 11 6 0.000000699 -0.000000311 0.000000561 12 6 0.000000651 0.000000245 0.000000301 13 6 0.000000014 0.000000449 0.000000159 14 6 -0.000000203 0.000000489 0.000000116 15 6 -0.000000648 0.000000912 -0.000000010 16 6 -0.000000082 0.000000490 0.000000262 17 6 -0.000000109 0.000000314 0.000000048 18 6 -0.000000106 0.000000002 -0.000000120 19 6 -0.000000157 -0.000001796 -0.000000783 20 6 -0.000000178 -0.000000494 -0.000000399 21 6 -0.000000095 -0.000000612 -0.000000340 22 6 -0.000000223 -0.000001031 -0.000000487 23 6 -0.000000292 -0.000001325 -0.000000736 24 6 -0.000000445 -0.000001084 -0.000000882 25 6 -0.000000469 -0.000000679 -0.000000614 26 6 -0.000000036 0.000000530 0.000000167 27 6 -0.000000201 0.000000318 0.000000056 28 6 -0.000000352 0.000000580 0.000000108 29 6 -0.000000054 0.000000894 0.000000285 30 6 0.000000064 0.000001079 0.000000625 31 6 0.000000017 0.000000937 0.000000490 32 1 0.000001003 -0.000001121 0.000000106 33 1 0.000000877 0.000000273 0.000000553 34 1 -0.000000173 -0.000000178 -0.000000066 35 1 -0.000000034 0.000000969 0.000000370 36 1 -0.000000011 0.000000248 0.000000112 37 1 0.000000126 -0.000000512 -0.000000119 38 1 -0.000000003 -0.000001201 -0.000000473 39 1 -0.000000576 -0.000001316 -0.000000955 40 1 -0.000000486 -0.000000591 -0.000000544 41 1 -0.000000351 0.000000062 -0.000000168 42 1 -0.000000148 0.000001048 0.000000359 43 1 0.000000198 0.000001391 0.000000716 44 1 0.000000631 0.000000477 0.000000607 45 1 0.000000516 0.000000058 0.000000306 46 1 -0.000000768 0.000000543 -0.000000229 47 1 -0.000000773 0.000001028 -0.000000026 48 1 -0.000000674 0.000000980 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002023 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000059 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= -1.36D-11 DEPred=-1.91D-11 R= 7.15D-01 Trust test= 7.15D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 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 --- 0.00192 0.00257 0.00307 0.00399 0.00509 Eigenvalues --- 0.00796 0.00940 0.01192 0.01401 0.01621 Eigenvalues --- 0.01796 0.01910 0.02041 0.02068 0.02077 Eigenvalues --- 0.02129 0.02139 0.02170 0.02176 0.02184 Eigenvalues --- 0.02187 0.02202 0.02208 0.02218 0.02229 Eigenvalues --- 0.02236 0.02253 0.02264 0.02297 0.02397 Eigenvalues --- 0.02484 0.02496 0.03099 0.04606 0.04628 Eigenvalues --- 0.04867 0.05088 0.05426 0.05539 0.05579 Eigenvalues --- 0.05754 0.05983 0.06526 0.06691 0.07068 Eigenvalues --- 0.07431 0.08526 0.08559 0.09800 0.12590 Eigenvalues --- 0.14919 0.15524 0.15796 0.15864 0.15953 Eigenvalues --- 0.15996 0.16000 0.16001 0.16003 0.16014 Eigenvalues --- 0.16021 0.16093 0.16156 0.16870 0.18367 Eigenvalues --- 0.18823 0.19313 0.20580 0.22011 0.22071 Eigenvalues --- 0.22424 0.22912 0.23115 0.23359 0.23853 Eigenvalues --- 0.24068 0.24579 0.24724 0.24865 0.24970 Eigenvalues --- 0.25074 0.25145 0.25800 0.25989 0.26836 Eigenvalues --- 0.27436 0.29089 0.29390 0.29473 0.31048 Eigenvalues --- 0.32265 0.33509 0.34414 0.34486 0.34530 Eigenvalues --- 0.34594 0.34712 0.34811 0.35147 0.35329 Eigenvalues --- 0.35414 0.35462 0.35466 0.35491 0.35528 Eigenvalues --- 0.35685 0.35925 0.35966 0.36377 0.36746 Eigenvalues --- 0.39724 0.40209 0.40863 0.41743 0.42321 Eigenvalues --- 0.42863 0.44035 0.45369 0.45650 0.46579 Eigenvalues --- 0.46734 0.46812 0.47408 0.47560 0.47737 Eigenvalues --- 0.47987 0.48317 0.49179 0.51172 0.51753 Eigenvalues --- 0.52204 0.53623 0.54313 0.56076 0.59240 Eigenvalues --- 0.62943 0.67505 1.25819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-6.23160161D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91583803D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91734 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 0.00000 0.00000 -0.00000 -0.00000 2.11967 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11911 -0.00000 0.00000 -0.00000 -0.00000 2.11911 A80 2.08132 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08307 -0.00000 0.00000 -0.00000 -0.00000 2.08307 A82 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 A83 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14198 0.00000 0.00000 0.00000 0.00000 3.14198 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11675 -0.00000 0.00000 -0.00001 -0.00001 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11245 0.00000 0.00000 -0.00000 -0.00000 -3.11245 D5 1.28153 0.00000 0.00000 -0.00000 -0.00000 1.28153 D6 -0.82130 -0.00000 0.00000 -0.00000 -0.00000 -0.82131 D7 -2.92051 0.00000 0.00000 -0.00000 -0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11642 -0.00000 0.00000 -0.00000 -0.00000 3.11642 D10 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 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0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-2.449829D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979386 6.699119 2 9 0 -1.993587 10.817065 2.790059 3 9 0 2.391067 9.345633 -0.041706 4 8 0 1.083793 8.428314 4.480285 5 7 0 1.110962 11.214345 5.090829 6 7 0 2.125210 10.941049 5.939627 7 7 0 2.681807 12.650499 4.565856 8 7 0 -0.489284 7.380116 6.492280 9 7 0 3.766242 4.199941 11.972469 10 6 0 3.039721 11.827056 5.584926 11 6 0 1.460340 12.231164 4.281555 12 6 0 -0.109731 10.439023 5.114063 13 6 0 -0.053229 9.196323 4.182438 14 6 0 -1.352502 8.344425 4.379586 15 6 0 -1.369614 7.119281 3.455855 16 6 0 -1.475250 7.895618 5.810160 17 6 0 -2.183640 7.277649 8.054228 18 6 0 -0.864004 7.030443 7.772139 19 6 0 2.981168 4.681996 11.262304 20 6 0 0.123672 6.433773 8.681939 21 6 0 -0.110556 6.363022 10.063670 22 6 0 0.820043 5.787197 10.912886 23 6 0 2.016357 5.273850 10.389998 24 6 0 2.265955 5.345833 9.012367 25 6 0 1.325541 5.921064 8.171991 26 6 0 0.071670 9.646019 2.730610 27 6 0 1.188201 9.284992 1.974451 28 6 0 1.302790 9.709718 0.659447 29 6 0 0.338846 10.493377 0.044090 30 6 0 -0.779694 10.860658 0.785679 31 6 0 -0.892157 10.436135 2.099932 32 1 0 3.997090 11.883993 6.085723 33 1 0 0.802755 12.631559 3.522644 34 1 0 0.898806 7.980888 5.329980 35 1 0 -2.210902 8.979288 4.143889 36 1 0 -2.733836 7.069990 8.960794 37 1 0 -1.020656 6.776427 10.485648 38 1 0 0.630864 5.739938 11.979856 39 1 0 3.190938 4.948833 8.607961 40 1 0 1.514063 5.969933 7.105435 41 1 0 1.960914 8.672301 2.421526 42 1 0 0.461924 10.806422 -0.986575 43 1 0 -1.566288 11.471869 0.357104 44 1 0 -0.941646 11.087928 4.835969 45 1 0 -0.251926 10.115146 6.146427 46 1 0 -0.489830 6.497035 3.635495 47 1 0 -2.264919 6.519247 3.637497 48 1 0 -1.371371 7.427253 2.407453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927244 0.000000 3 F 8.717677 5.423025 0.000000 4 O 4.639108 4.246558 4.795711 0.000000 5 N 5.446915 3.884533 5.610141 2.852274 0.000000 6 N 5.938295 5.186486 6.196158 3.086757 1.350499 7 N 7.632948 5.326748 5.677702 4.515288 2.192189 8 N 2.556056 5.270861 7.406258 2.760691 4.384764 9 N 9.349247 12.699551 13.141905 9.011520 10.178867 10 C 7.218612 5.845130 6.183623 4.073982 2.083185 11 C 6.596216 4.019185 5.280448 3.826610 1.345701 12 C 4.088702 3.015430 5.833648 2.422627 1.446290 13 C 4.036804 2.886262 4.882651 1.404054 2.500585 14 C 2.848712 3.008577 5.879163 2.439818 3.848501 15 C 3.715549 3.808705 5.597527 2.963482 5.059243 16 C 1.737248 4.233738 7.162074 2.932752 4.268475 17 C 1.714648 6.346263 9.526209 4.977269 5.927368 18 C 2.543235 6.358897 8.775635 4.072377 5.347424 19 C 8.188895 11.583013 12.242483 7.976887 9.179126 20 C 3.982879 7.642662 9.472170 4.749097 6.060089 21 C 4.699297 8.734398 10.829253 6.071745 7.053834 22 C 6.073851 9.959739 11.624701 6.958694 7.964604 23 C 6.764699 10.225750 11.204476 6.763508 8.011892 24 C 6.297188 9.316394 9.899005 5.607047 7.152056 25 C 4.981853 7.997039 8.962580 4.469166 6.128493 26 C 5.267919 2.374904 3.627062 2.359780 3.018345 27 C 6.424960 3.624395 2.348501 2.650283 3.666085 28 C 7.595378 4.078214 1.344813 4.035933 4.683786 29 C 7.843984 3.617370 2.352932 4.949672 5.156116 30 C 6.931676 2.343710 3.610208 4.799895 4.715294 31 C 5.611308 1.354449 4.068829 3.688062 3.682874 32 H 8.006217 6.920112 6.824073 4.796504 3.125377 33 H 6.777334 3.413004 5.101435 4.320107 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249222 35 H 2.845766 2.292924 6.231496 3.357343 4.114238 36 H 2.448639 7.257169 10.606046 6.041051 6.850896 37 H 4.423486 8.746166 11.360715 6.574330 7.303627 38 H 6.770152 10.822076 12.673489 7.979729 8.812395 39 H 7.122453 9.755174 9.735933 5.795219 7.480184 40 H 4.926382 7.377043 7.952743 3.622179 5.632493 41 H 6.561039 4.513746 2.589579 2.251080 3.782802 42 H 8.877448 4.504732 2.597744 5.994053 6.125561 43 H 7.374029 2.555509 4.510054 5.769469 5.444459 44 H 4.150933 2.316396 6.159082 3.361913 2.072229 45 H 3.497182 3.845943 6.772781 2.721318 2.044502 46 H 4.208559 4.651742 5.471370 2.630551 5.189753 47 H 3.463569 4.388964 6.572915 3.945719 5.962608 48 H 4.611335 3.467616 4.882059 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452107 6.445453 0.000000 9 N 9.194059 11.289192 7.632528 0.000000 10 C 1.321798 1.358184 5.749125 9.975040 0.000000 11 C 2.203554 1.322366 5.676355 11.356403 2.087228 12 C 2.434861 3.603310 3.376455 10.049231 3.473816 13 C 3.298087 4.422530 2.970542 10.011832 4.295820 14 C 4.612014 5.903611 2.477602 10.051376 5.733514 15 C 5.743590 6.945537 3.172206 10.364954 6.792519 16 C 4.717492 6.437260 1.305051 8.894117 5.990985 17 C 6.038065 8.044180 2.306734 7.760541 7.353778 18 C 5.252271 7.378215 1.378668 6.862484 6.559761 19 C 8.260709 10.412929 6.486681 1.163207 9.126223 20 C 5.642869 7.882505 2.462903 5.393135 6.868940 21 C 6.554748 8.806567 3.732659 4.832391 7.735571 22 C 7.280039 9.531835 4.877857 3.510297 8.354282 23 C 7.206581 9.422230 5.089873 2.592217 8.190269 24 C 6.384982 8.561691 4.252116 3.510859 7.372403 25 C 5.551862 7.754287 2.871212 4.833520 6.671736 26 C 4.023918 4.382676 4.427092 11.345554 4.659760 27 C 4.398082 4.502542 5.182015 11.509318 4.788083 28 C 5.483872 5.080346 6.531502 12.822274 5.635636 29 C 6.176476 5.530733 7.208145 13.915481 6.306685 30 C 5.916765 5.429113 6.690576 13.790394 6.209237 31 C 4.909450 4.874157 5.366030 12.572103 5.435025 32 H 2.101052 2.151162 6.370067 9.682547 1.081941 33 H 3.232416 2.149299 6.169745 12.299349 3.147101 34 H 3.261640 5.056506 1.907528 8.163358 4.409254 35 H 5.086753 6.131432 3.322087 10.947835 6.144543 36 H 6.908175 8.932344 3.350784 7.717407 8.207321 37 H 6.921478 9.124521 4.073546 5.635895 8.124813 38 H 8.109809 10.340678 5.835958 3.493170 9.151542 39 H 6.645483 8.712835 4.891960 3.494529 7.514756 40 H 5.142432 7.241757 2.525465 5.647407 6.240630 41 H 4.189421 4.576451 4.923845 10.699614 4.596020 42 H 7.124389 6.257635 8.281162 14.916465 7.132415 43 H 6.713679 6.095004 7.452702 14.704881 6.976503 44 H 3.262705 3.955250 4.086058 10.978989 4.118074 45 H 2.525007 4.187244 2.767009 9.223778 3.752447 46 H 5.647718 6.984982 2.990159 9.638253 6.683347 47 H 6.642694 7.932478 3.470413 10.546367 7.752711 48 H 6.086797 6.954801 4.179247 11.326965 6.993735 11 12 13 14 15 11 C 0.000000 12 C 2.523879 0.000000 13 C 3.392783 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900997 3.918883 2.564155 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214496 4.789566 4.817749 3.915583 4.672552 18 C 6.680887 4.387791 4.270169 3.670775 4.346704 19 C 10.393927 8.972062 8.928114 8.919972 9.263385 20 C 7.399987 5.369008 5.282848 4.933551 5.478300 21 C 8.386635 6.411894 6.528381 6.146315 6.769074 22 C 9.268724 7.492017 7.594977 7.344615 7.885198 23 C 9.275045 7.683408 7.629075 7.543388 7.934277 24 C 8.392698 6.839682 6.597962 6.599049 6.872940 25 C 7.414245 5.641178 5.342739 5.237073 5.562510 26 C 3.319157 2.518453 1.525002 2.538018 2.997947 27 C 3.751895 3.587976 2.534604 3.622777 3.664325 28 C 4.416127 4.729768 3.809702 4.770119 4.655320 29 C 4.715269 5.090069 4.354538 5.125932 5.093477 30 C 4.372321 4.400174 3.851719 4.424445 4.634194 31 C 3.676391 3.114030 2.564716 3.127937 3.614971 32 H 3.132196 4.460722 5.220264 6.637589 7.643310 33 H 1.081055 2.858751 3.601234 4.874320 5.925272 34 H 4.413543 2.665744 1.923670 2.470586 3.066013 35 H 4.906288 2.736235 2.168904 1.093369 2.154248 36 H 8.131673 5.747491 5.877043 4.951740 5.671674 37 H 8.625558 6.564930 6.820723 6.312901 7.046793 38 H 10.103855 8.352784 8.556536 8.275336 8.863582 39 H 8.645525 7.296843 6.939095 7.074747 7.214822 40 H 6.868784 5.155097 4.627084 4.613638 4.791244 41 H 4.046701 3.828659 2.726203 3.862671 3.817607 42 H 5.547965 6.138367 5.438428 6.176509 6.056792 43 H 5.013813 5.081042 4.701132 5.099703 5.346584 44 H 2.717334 1.091099 2.189648 2.811387 4.223509 45 H 3.299566 1.091280 2.177376 2.732846 4.178948 46 H 6.091041 4.227281 2.788534 2.170420 1.092464 47 H 6.849698 4.710597 3.515006 2.171285 1.092981 48 H 5.882891 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028544 2.502848 3.717706 1.403228 22 C 5.979266 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764113 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126852 8.529533 7.903410 11.853925 8.745429 29 C 6.579275 8.992560 8.553449 12.907453 9.546682 30 C 5.875430 8.224404 7.967953 12.731050 9.097490 31 C 4.534316 6.862769 6.616151 11.491816 7.770047 32 H 6.777137 7.955805 7.073272 8.927365 7.172768 33 H 5.731595 7.623526 7.225565 11.306785 8.092715 34 H 2.423631 4.173433 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333167 9.802865 5.702963 36 H 3.491732 1.080602 2.216019 6.607628 2.940729 37 H 4.829019 2.741452 2.729871 4.583060 2.163392 38 H 6.866427 5.069176 4.648109 2.675454 3.408065 39 H 6.187450 5.883544 4.634032 2.675957 3.408612 40 H 3.784440 4.035261 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269363 9.753093 6.897771 42 H 7.643365 10.059192 9.629702 13.924447 10.616715 43 H 6.521785 8.787395 8.671921 13.627367 9.876298 44 H 3.380034 5.139840 5.009023 9.885455 6.130869 45 H 2.556541 3.927163 3.540193 8.132909 4.485800 46 H 2.766993 4.796201 4.187642 8.573821 5.083993 47 H 2.690435 4.482108 4.395355 9.435816 5.582032 48 H 3.436360 5.706858 5.403215 10.241554 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036482 9.077456 9.031273 7.922560 6.712385 27 C 8.698283 9.605505 9.359302 8.137001 7.052969 28 C 10.081534 10.988732 10.717730 9.473250 8.413842 29 C 10.846832 11.853709 11.708771 10.518601 9.377761 30 C 10.332357 11.439384 11.457456 10.361838 9.131770 31 C 8.978990 10.110015 10.189889 9.146945 7.885046 32 H 7.948455 8.400360 8.132901 7.369506 6.859024 33 H 9.105696 10.072798 10.137518 9.239038 8.180494 34 H 5.103344 5.998944 5.846432 4.729967 3.535818 35 H 6.804418 8.074367 8.403207 7.546280 6.171287 36 H 2.932190 4.252796 5.275706 5.288978 4.291944 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247795 9.040388 8.663088 7.389021 6.406314 42 H 11.923902 12.919676 12.745667 11.534791 10.415944 43 H 11.065120 12.224345 12.325167 11.275105 10.012321 44 H 7.095372 8.254103 8.567411 7.791192 6.554820 45 H 5.426159 6.526821 6.825771 6.107347 4.917482 46 H 6.440748 7.428328 7.307563 6.150640 4.920073 47 H 6.779483 7.936257 8.091762 7.127058 5.814712 48 H 7.831979 8.935013 8.935036 7.822234 6.540018 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446002 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627987 5.616692 6.436707 7.198465 7.208006 33 H 3.174153 3.707422 4.121297 4.109424 3.623702 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043985 5.002089 5.059845 4.106761 36 H 7.302190 8.312496 9.600775 10.033373 9.220648 37 H 8.340763 9.143982 10.514600 11.166471 10.527507 38 H 10.055780 10.629494 12.015086 12.850796 12.390361 39 H 8.144731 8.174146 9.455686 10.593218 10.578454 40 H 5.893488 6.117417 7.455293 8.467897 8.313834 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995524 4.059893 45 H 3.463033 4.490935 5.717383 6.142523 5.438010 46 H 3.324184 3.653431 4.731985 5.436510 5.219835 47 H 4.007343 4.726426 5.637059 5.957002 5.402463 48 H 2.666406 3.192192 3.926361 4.232191 3.842981 31 32 33 34 35 31 C 0.000000 32 H 6.472060 0.000000 33 H 3.117165 4.163173 0.000000 34 H 4.434974 5.040312 4.990434 0.000000 35 H 2.835357 7.123707 4.775684 3.474752 0.000000 36 H 7.860925 8.760481 8.544706 5.216190 5.207827 37 H 9.150421 8.403829 9.278513 5.631694 6.818151 38 H 11.044761 9.155418 10.910931 7.022429 8.942674 39 H 9.441217 7.423477 9.517780 5.019202 8.084082 40 H 7.126844 6.494716 7.597342 2.752221 5.630483 41 H 3.369651 5.280845 4.269604 3.172574 4.523807 42 H 3.390748 7.979722 4.876510 6.933496 6.066636 43 H 2.136503 7.996130 4.120423 6.556914 4.579107 44 H 2.813038 5.156231 2.674052 3.644861 2.556628 45 H 4.109386 4.602895 3.785357 2.558481 3.022899 46 H 4.246920 7.426667 6.270238 2.646017 3.063027 47 H 4.426126 8.601574 6.839896 3.874281 2.512201 48 H 3.062285 7.887495 5.749371 3.741841 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312216 0.000000 38 H 4.712216 2.456519 0.000000 39 H 6.302915 4.960174 4.306913 0.000000 40 H 4.764150 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804212 10.086102 7.324558 5.426000 42 H 11.096124 12.249522 13.922145 11.567799 9.485739 43 H 9.734639 11.177311 13.144233 11.543735 9.235791 44 H 6.030751 7.107331 9.061397 8.306302 6.113498 45 H 4.832548 5.528727 7.345111 6.678566 4.606647 46 H 5.807121 6.876367 8.453254 6.377335 4.041523 47 H 5.372215 6.965020 8.864979 7.545733 5.158396 48 H 6.703001 8.111954 9.924055 8.087244 5.702679 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482148 5.995938 4.538482 0.000000 45 H 4.566547 7.201886 6.089705 1.771813 0.000000 46 H 3.494517 6.390632 6.054385 4.766715 4.410453 47 H 4.896110 6.870050 5.981432 4.905123 4.824662 48 H 3.557311 5.128272 4.538815 4.413943 4.738971 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293475 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695106986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000031 -0.000010 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 3.00D-15 for 3480. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1363 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2972 2795. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000099 0.000000732 0.000000270 2 9 0.000000255 0.000001119 0.000000639 3 9 -0.000000456 0.000000369 -0.000000116 4 8 -0.000000156 0.000000021 -0.000000309 5 7 0.000000819 0.000000050 0.000000229 6 7 0.000000849 -0.000000667 0.000000310 7 7 0.000000803 -0.000000454 0.000000193 8 7 -0.000000377 0.000000147 -0.000000035 9 7 -0.000000434 -0.000002040 -0.000001160 10 6 0.000000855 -0.000000965 0.000000348 11 6 0.000000897 -0.000000052 0.000000535 12 6 0.000000518 0.000000027 0.000000375 13 6 0.000000112 0.000000460 0.000000144 14 6 -0.000000202 0.000000617 0.000000206 15 6 -0.000000617 0.000000757 -0.000000014 16 6 0.000000006 0.000000367 0.000000018 17 6 0.000000060 0.000000322 0.000000048 18 6 -0.000000102 -0.000000195 -0.000000020 19 6 -0.000000339 -0.000001741 -0.000000946 20 6 -0.000000208 -0.000000444 -0.000000281 21 6 -0.000000015 -0.000000667 -0.000000400 22 6 0.000000025 -0.000001063 -0.000000575 23 6 -0.000000429 -0.000001232 -0.000000755 24 6 -0.000000528 -0.000001136 -0.000000774 25 6 -0.000000351 -0.000000759 -0.000000479 26 6 0.000000055 0.000000486 0.000000273 27 6 -0.000000205 0.000000355 0.000000003 28 6 -0.000000272 0.000000506 0.000000145 29 6 -0.000000103 0.000000924 0.000000320 30 6 0.000000097 0.000001099 0.000000479 31 6 0.000000133 0.000000935 0.000000459 32 1 0.000001052 -0.000001104 0.000000124 33 1 0.000000961 0.000000166 0.000000701 34 1 -0.000000225 -0.000000162 -0.000000021 35 1 -0.000000033 0.000000949 0.000000399 36 1 0.000000058 0.000000262 0.000000163 37 1 0.000000116 -0.000000434 -0.000000124 38 1 0.000000033 -0.000001172 -0.000000510 39 1 -0.000000626 -0.000001340 -0.000000925 40 1 -0.000000533 -0.000000626 -0.000000582 41 1 -0.000000322 0.000000061 -0.000000173 42 1 -0.000000146 0.000001040 0.000000381 43 1 0.000000195 0.000001387 0.000000729 44 1 0.000000649 0.000000450 0.000000553 45 1 0.000000519 0.000000086 0.000000389 46 1 -0.000000807 0.000000549 -0.000000251 47 1 -0.000000802 0.000001011 -0.000000027 48 1 -0.000000684 0.000000998 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002040 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000051 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= 6.82D-12 DEPred=-2.45D-11 R=-2.78D-01 Trust test=-2.78D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 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 --- 0.00190 0.00265 0.00303 0.00399 0.00478 Eigenvalues --- 0.00801 0.00944 0.01217 0.01389 0.01624 Eigenvalues --- 0.01796 0.01912 0.02043 0.02068 0.02078 Eigenvalues --- 0.02129 0.02140 0.02170 0.02176 0.02184 Eigenvalues --- 0.02188 0.02202 0.02209 0.02218 0.02229 Eigenvalues --- 0.02236 0.02253 0.02264 0.02297 0.02398 Eigenvalues --- 0.02484 0.02496 0.03108 0.04618 0.04626 Eigenvalues --- 0.04902 0.05095 0.05420 0.05540 0.05581 Eigenvalues --- 0.05736 0.05995 0.06532 0.06694 0.07065 Eigenvalues --- 0.07427 0.08526 0.08557 0.09816 0.12588 Eigenvalues --- 0.14914 0.15534 0.15810 0.15878 0.15954 Eigenvalues --- 0.15996 0.16000 0.16001 0.16003 0.16014 Eigenvalues --- 0.16022 0.16096 0.16154 0.16855 0.18436 Eigenvalues --- 0.18857 0.19302 0.20680 0.22021 0.22118 Eigenvalues --- 0.22466 0.22920 0.23107 0.23347 0.23847 Eigenvalues --- 0.24055 0.24613 0.24723 0.24867 0.24967 Eigenvalues --- 0.25076 0.25135 0.25797 0.25990 0.26852 Eigenvalues --- 0.27437 0.29060 0.29396 0.29476 0.31039 Eigenvalues --- 0.32288 0.33500 0.34436 0.34490 0.34532 Eigenvalues --- 0.34612 0.34708 0.34814 0.35157 0.35331 Eigenvalues --- 0.35414 0.35462 0.35466 0.35492 0.35529 Eigenvalues --- 0.35687 0.35913 0.35965 0.36385 0.36755 Eigenvalues --- 0.39723 0.40241 0.40870 0.41748 0.42331 Eigenvalues --- 0.42877 0.44091 0.45366 0.45733 0.46567 Eigenvalues --- 0.46757 0.46813 0.47453 0.47553 0.47756 Eigenvalues --- 0.47989 0.48311 0.49204 0.51205 0.51719 Eigenvalues --- 0.52237 0.53626 0.54304 0.56050 0.59255 Eigenvalues --- 0.62929 0.67539 1.25854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-3.76817566D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89840757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.291236D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979390 6.699118 2 9 0 -1.993587 10.817058 2.790057 3 9 0 2.391081 9.345648 -0.041699 4 8 0 1.083796 8.428311 4.480285 5 7 0 1.110953 11.214349 5.090828 6 7 0 2.125215 10.941052 5.939609 7 7 0 2.681775 12.650530 4.565857 8 7 0 -0.489283 7.380107 6.492277 9 7 0 3.766232 4.199924 11.972470 10 6 0 3.039711 11.827074 5.584909 11 6 0 1.460309 12.231185 4.281566 12 6 0 -0.109733 10.439016 5.114066 13 6 0 -0.053226 9.196319 4.182439 14 6 0 -1.352498 8.344417 4.379583 15 6 0 -1.369604 7.119273 3.455852 16 6 0 -1.475248 7.895611 5.810157 17 6 0 -2.183635 7.277657 8.054229 18 6 0 -0.864001 7.030442 7.772138 19 6 0 2.981161 4.681982 11.262305 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110537 6.363061 10.063674 22 6 0 0.820060 5.787232 10.912891 23 6 0 2.016352 5.273840 10.389999 24 6 0 2.265932 5.345782 9.012362 25 6 0 1.325522 5.921018 8.171986 26 6 0 0.071675 9.646019 2.730612 27 6 0 1.188209 9.284997 1.974456 28 6 0 1.302800 9.709727 0.659452 29 6 0 0.338855 10.493384 0.044094 30 6 0 -0.779689 10.860659 0.785680 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997086 11.884015 6.085696 33 1 0 0.802709 12.631585 3.522670 34 1 0 0.898809 7.980883 5.329979 35 1 0 -2.210899 8.979279 4.143884 36 1 0 -2.733829 7.070002 8.960798 37 1 0 -1.020619 6.776503 10.485655 38 1 0 0.630896 5.740006 11.979865 39 1 0 3.190898 4.948748 8.607952 40 1 0 1.514028 5.969857 7.105425 41 1 0 1.960923 8.672309 2.421531 42 1 0 0.461935 10.806431 -0.986570 43 1 0 -1.566283 11.471868 0.357105 44 1 0 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6.346257 9.526209 4.977267 5.927360 18 C 2.543235 6.358895 8.775636 4.072377 5.347424 19 C 8.188894 11.583015 12.242486 7.976890 9.179140 20 C 3.982879 7.642661 9.472171 4.749098 6.060093 21 C 4.699298 8.734384 10.829242 6.071732 7.053810 22 C 6.073852 9.959728 11.624692 6.958684 7.964586 23 C 6.764698 10.225750 11.204479 6.763510 8.011903 24 C 6.297186 9.316406 9.899020 5.607063 7.152096 25 C 4.981851 7.997052 8.962595 4.469184 6.128534 26 C 5.267916 2.374904 3.627062 2.359779 3.018340 27 C 6.424959 3.624395 2.348501 2.650282 3.666080 28 C 7.595377 4.078214 1.344813 4.035932 4.683779 29 C 7.843983 3.617370 2.352932 4.949672 5.156108 30 C 6.931673 2.343710 3.610207 4.799895 4.715286 31 C 5.611304 1.354449 4.068829 3.688062 3.682867 32 H 8.006220 6.920100 6.824040 4.796508 3.125377 33 H 6.777308 3.412990 5.101473 4.320132 2.136046 34 H 4.099658 4.781322 5.739719 0.977953 3.249231 35 H 2.845765 2.292924 6.231497 3.357343 4.114237 36 H 2.448640 7.257164 10.606046 6.041049 6.850885 37 H 4.423487 8.746140 11.360694 6.574306 7.303577 38 H 6.770154 10.822058 12.673473 7.979713 8.812362 39 H 7.122451 9.755196 9.735959 5.795246 7.480247 40 H 4.926379 7.377067 7.952771 3.622218 5.632564 41 H 6.561039 4.513747 2.589579 2.251079 3.782799 42 H 8.877447 4.504732 2.597744 5.994052 6.125552 43 H 7.374026 2.555508 4.510054 5.769469 5.444451 44 H 4.150910 2.316401 6.159086 3.361913 2.072228 45 H 3.497173 3.845951 6.772777 2.721315 2.044502 46 H 4.208566 4.651744 5.471377 2.630549 5.189757 47 H 3.463581 4.388966 6.572920 3.945719 5.962609 48 H 4.611341 3.467619 4.882065 3.365496 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452119 6.445468 0.000000 9 N 9.194082 11.289229 7.632528 0.000000 10 C 1.321798 1.358184 5.749141 9.975078 0.000000 11 C 2.203554 1.322365 5.676364 11.356427 2.087228 12 C 2.434862 3.603310 3.376454 10.049232 3.473816 13 C 3.298083 4.422535 2.970542 10.011833 4.295819 14 C 4.612015 5.903614 2.477602 10.051376 5.733516 15 C 5.743588 6.945544 3.172203 10.364950 6.792521 16 C 4.717500 6.437264 1.305051 8.894116 5.990993 17 C 6.038069 8.044173 2.306734 7.760539 7.353780 18 C 5.252281 7.378222 1.378667 6.862484 6.559773 19 C 8.260732 10.412963 6.486681 1.163207 9.126258 20 C 5.642883 7.882519 2.462903 5.393134 6.868959 21 C 6.554732 8.806547 3.732655 4.832391 7.735557 22 C 7.280029 9.531824 4.877854 3.510297 8.354276 23 C 7.206602 9.422259 5.089872 2.592218 8.190300 24 C 6.385034 8.561756 4.252119 3.510859 7.372469 25 C 5.551915 7.754348 2.871216 4.833519 6.671799 26 C 4.023903 4.382674 4.427093 11.345556 4.659748 27 C 4.398060 4.502545 5.182017 11.509321 4.788067 28 C 5.483847 5.080344 6.531503 12.822277 5.635614 29 C 6.176454 5.530723 7.208145 13.915484 6.306662 30 C 5.916748 5.429098 6.690577 13.790397 6.209217 31 C 4.909437 4.874146 5.366030 12.572106 5.435010 32 H 2.101052 2.151162 6.370086 9.682595 1.081941 33 H 3.232416 2.149299 6.169751 12.299369 3.147101 34 H 3.261644 5.056525 1.907529 8.163360 4.409267 35 H 5.086755 6.131428 3.322087 10.947835 6.144543 36 H 6.908178 8.932332 3.350784 7.717403 8.207321 37 H 6.921436 9.124468 4.073539 5.635896 8.124768 38 H 8.109782 10.340646 5.835954 3.493170 9.151516 39 H 6.645558 8.712932 4.891965 3.494528 7.514853 40 H 5.142515 7.241853 2.525473 5.647407 6.240727 41 H 4.189398 4.576462 4.923847 10.699617 4.596008 42 H 7.124365 6.257622 8.281163 14.916468 7.132389 43 H 6.713663 6.094985 7.452702 14.704883 6.976482 44 H 3.262708 3.955246 4.086050 10.978987 4.118073 45 H 2.525013 4.187243 2.767007 9.223774 3.752450 46 H 5.647716 6.984995 2.990156 9.638249 6.683352 47 H 6.642694 7.932484 3.470411 10.546362 7.752714 48 H 6.086790 6.954805 4.179245 11.326961 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392791 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901005 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969526 2.522588 1.504339 2.481252 17 C 7.214483 4.789553 4.817745 3.915583 4.672558 18 C 6.680886 4.387783 4.270166 3.670775 4.346705 19 C 10.393949 8.972062 8.928115 8.919971 9.263382 20 C 7.399993 5.369002 5.282847 4.933551 5.478300 21 C 8.386609 6.411866 6.528367 6.146311 6.769078 22 C 9.268707 7.491994 7.594965 7.344612 7.885201 23 C 9.275062 7.683406 7.629076 7.543387 7.934274 24 C 8.392749 6.839702 6.597976 6.599052 6.872932 25 C 7.414293 5.641199 5.342755 5.237077 5.562502 26 C 3.319163 2.518453 1.525002 2.538019 2.997950 27 C 3.751908 3.587975 2.534604 3.622778 3.664329 28 C 4.416137 4.729767 3.809702 4.770121 4.655325 29 C 4.715271 5.090069 4.354538 5.125934 5.093481 30 C 4.372316 4.400176 3.851719 4.424446 4.634198 31 C 3.676386 3.114031 2.564716 3.127938 3.614974 32 H 3.132196 4.460723 5.220261 6.637592 7.643311 33 H 1.081055 2.858750 3.601246 4.874323 5.925284 34 H 4.413561 2.665744 1.923669 2.470586 3.066011 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131655 5.747476 5.877038 4.951741 5.671681 37 H 8.625502 6.564882 6.820696 6.312892 7.046801 38 H 10.103819 8.352749 8.556517 8.275331 8.863587 39 H 8.645603 7.296879 6.939119 7.074753 7.214811 40 H 6.868865 5.155142 4.627115 4.613646 4.791229 41 H 4.046720 3.828657 2.726203 3.862673 3.817611 42 H 5.547966 6.138368 5.438428 6.176510 6.056796 43 H 5.013803 5.081044 4.701132 5.099704 5.346587 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177376 2.732849 4.178950 46 H 6.091055 4.227280 2.788535 2.170420 1.092464 47 H 6.849703 4.710597 3.515007 2.171285 1.092981 48 H 5.882898 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424894 23 C 6.327709 5.206821 4.270279 1.429010 2.800917 24 C 5.545464 4.944573 3.764667 2.452432 2.425319 25 C 4.161918 3.764109 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290605 6.763101 27 C 4.872064 7.236187 6.550398 10.519818 7.365668 28 C 6.126853 8.529532 7.903410 11.853927 8.745429 29 C 6.579276 8.992559 8.553449 12.907456 9.546682 30 C 5.875430 8.224401 7.967952 12.731052 9.097489 31 C 4.534315 6.862765 6.616150 11.491818 7.770046 32 H 6.777147 7.955814 7.073290 8.927411 7.172794 33 H 5.731591 7.623505 7.225559 11.306802 8.092716 34 H 2.423631 4.173431 3.158319 7.100101 3.772272 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607623 2.940727 37 H 4.829013 2.741458 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187453 5.883539 4.634031 2.675956 3.408612 40 H 3.784444 4.035255 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753096 6.897772 42 H 7.643366 10.059191 9.629702 13.924450 10.616715 43 H 6.521785 8.787391 8.671919 13.627369 9.876297 44 H 3.380023 5.139818 5.009008 9.885451 6.130857 45 H 2.556541 3.927149 3.540184 8.132905 4.485792 46 H 2.766994 4.796208 4.187644 8.573818 5.083993 47 H 2.690436 4.482118 4.395359 9.435812 5.582033 48 H 3.436360 5.706863 5.403216 10.241550 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036468 9.077445 9.031275 7.922574 6.712400 27 C 8.698271 9.605495 9.359304 8.137016 7.052985 28 C 10.081522 10.988722 10.717732 9.473264 8.413857 29 C 10.846820 11.853698 11.708773 10.518615 9.377775 30 C 10.332344 11.439373 11.457457 10.361851 9.131784 31 C 8.978977 10.110004 10.189890 9.146958 7.885060 32 H 7.948447 8.400361 8.132941 7.369583 6.859096 33 H 9.105666 10.072777 10.137531 9.239083 8.180536 34 H 5.103333 5.998935 5.846433 4.729982 3.535835 35 H 6.804413 8.074363 8.403206 7.546284 6.171291 36 H 2.932195 4.252799 5.275702 5.288970 4.291937 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247784 9.040378 8.663091 7.389037 6.406330 42 H 11.923890 12.919666 12.745669 11.534805 10.415958 43 H 11.065107 12.224334 12.325168 11.275117 10.012334 44 H 7.095338 8.254075 8.567405 7.791206 6.554835 45 H 5.426127 6.526794 6.825765 6.107362 4.917501 46 H 6.440754 7.428331 7.307559 6.150630 4.920062 47 H 6.779495 7.936266 8.091760 7.127044 5.814697 48 H 7.831982 8.935015 8.935033 7.822227 6.540012 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627972 5.616669 6.436678 7.198434 7.207981 33 H 3.174172 3.707455 4.121330 4.109447 3.623710 34 H 3.195862 3.611648 4.996591 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059845 4.106761 36 H 7.302187 8.312495 9.600774 10.033371 9.220645 37 H 8.340738 9.143959 10.514577 11.166448 10.527482 38 H 10.055762 10.629477 12.015069 12.850779 12.390344 39 H 8.144755 8.174173 9.455712 10.593243 10.578478 40 H 5.893517 6.117448 7.455322 8.467923 8.313860 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996891 4.937645 4.995529 4.059899 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324188 3.653437 4.731991 5.436516 5.219840 47 H 4.007345 4.726430 5.637064 5.957007 5.402467 48 H 2.666409 3.192196 3.926366 4.232196 3.842986 31 32 33 34 35 31 C 0.000000 32 H 6.472042 0.000000 33 H 3.117170 4.163172 0.000000 34 H 4.434974 5.040324 4.990453 0.000000 35 H 2.835357 7.123708 4.775676 3.474752 0.000000 36 H 7.860921 8.760488 8.544679 5.216188 5.207826 37 H 9.150395 8.403790 9.278452 5.631672 6.818141 38 H 11.044743 9.155398 10.910890 7.022414 8.942667 39 H 9.441240 7.423587 9.517853 5.019226 8.084089 40 H 7.126871 6.494820 7.597416 2.752260 5.630492 41 H 3.369651 5.280825 4.269641 3.172574 4.523808 42 H 3.390748 7.979688 4.876531 6.933496 6.066637 43 H 2.136503 7.996105 4.120421 6.556914 4.579107 44 H 2.813042 5.156232 2.674041 3.644858 2.556624 45 H 4.109389 4.602899 3.785351 2.558478 3.022906 46 H 4.246923 7.426670 6.270258 2.646014 3.063027 47 H 4.426129 8.601577 6.839902 3.874279 2.512201 48 H 3.062288 7.887489 5.749385 3.741838 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312232 0.000000 38 H 4.712222 2.456521 0.000000 39 H 6.302905 4.960175 4.306913 0.000000 40 H 4.764139 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804191 10.086086 7.324586 5.426033 42 H 11.096123 12.249499 13.922128 11.567823 9.485765 43 H 9.734635 11.177286 13.144215 11.543758 9.235815 44 H 6.030727 7.107276 9.061357 8.306333 6.113534 45 H 4.832533 5.528674 7.345072 6.678597 4.606689 46 H 5.807128 6.876376 8.453261 6.377319 4.041503 47 H 5.372227 6.965041 8.864993 7.545711 5.158368 48 H 6.703008 8.111959 9.924059 8.087235 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538488 0.000000 45 H 4.566542 7.201887 6.089709 1.771813 0.000000 46 H 3.494523 6.390638 6.054389 4.766712 4.410453 47 H 4.896115 6.870054 5.981434 4.905119 4.824664 48 H 3.557315 5.128278 4.538819 4.413943 4.738974 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692906519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.77D-15 for 2742. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2742. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2972 2795. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000084 0.000000660 0.000000397 2 9 0.000000380 0.000001070 0.000000676 3 9 -0.000000404 0.000000333 -0.000000133 4 8 -0.000000082 -0.000000122 -0.000000089 5 7 0.000000524 -0.000000321 0.000000462 6 7 0.000000721 -0.000000487 0.000000159 7 7 0.000001279 -0.000000570 0.000000549 8 7 -0.000000123 0.000000018 -0.000000240 9 7 -0.000000447 -0.000002039 -0.000001172 10 6 0.000000941 -0.000000638 0.000000100 11 6 0.000000912 -0.000000160 0.000000505 12 6 0.000000517 0.000000212 0.000000328 13 6 -0.000000010 0.000000340 0.000000166 14 6 -0.000000188 0.000000580 0.000000168 15 6 -0.000000649 0.000000881 -0.000000014 16 6 -0.000000167 0.000000521 0.000000161 17 6 -0.000000152 0.000000283 0.000000075 18 6 -0.000000164 0.000000012 -0.000000025 19 6 -0.000000311 -0.000001720 -0.000000922 20 6 -0.000000169 -0.000000504 -0.000000359 21 6 -0.000000079 -0.000000636 -0.000000289 22 6 -0.000000154 -0.000001059 -0.000000500 23 6 -0.000000268 -0.000001331 -0.000000728 24 6 -0.000000422 -0.000001120 -0.000000779 25 6 -0.000000427 -0.000000699 -0.000000601 26 6 -0.000000062 0.000000549 0.000000186 27 6 -0.000000179 0.000000323 0.000000017 28 6 -0.000000311 0.000000572 0.000000074 29 6 -0.000000078 0.000000895 0.000000320 30 6 0.000000088 0.000001081 0.000000573 31 6 0.000000047 0.000000927 0.000000470 32 1 0.000000961 -0.000001138 0.000000095 33 1 0.000000862 0.000000237 0.000000569 34 1 -0.000000153 -0.000000154 -0.000000127 35 1 -0.000000023 0.000000950 0.000000373 36 1 0.000000007 0.000000260 0.000000106 37 1 0.000000131 -0.000000493 -0.000000125 38 1 0.000000005 -0.000001187 -0.000000495 39 1 -0.000000601 -0.000001315 -0.000000954 40 1 -0.000000495 -0.000000592 -0.000000574 41 1 -0.000000341 0.000000058 -0.000000168 42 1 -0.000000148 0.000001047 0.000000366 43 1 0.000000202 0.000001388 0.000000724 44 1 0.000000630 0.000000485 0.000000596 45 1 0.000000525 0.000000044 0.000000329 46 1 -0.000000770 0.000000536 -0.000000232 47 1 -0.000000768 0.000001038 -0.000000023 48 1 -0.000000674 0.000000984 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000606 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 0.000000042 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= 7.73D-12 DEPred=-1.29D-11 R=-5.99D-01 Trust test=-5.99D-01 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 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 --- 0.00191 0.00256 0.00307 0.00400 0.00504 Eigenvalues --- 0.00797 0.00940 0.01197 0.01401 0.01622 Eigenvalues --- 0.01796 0.01912 0.02041 0.02068 0.02078 Eigenvalues --- 0.02129 0.02139 0.02170 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 --- 0.02484 0.02496 0.03101 0.04611 0.04628 Eigenvalues --- 0.04870 0.05090 0.05429 0.05539 0.05579 Eigenvalues --- 0.05754 0.05983 0.06529 0.06696 0.07072 Eigenvalues --- 0.07426 0.08531 0.08559 0.09809 0.12590 Eigenvalues --- 0.14929 0.15532 0.15803 0.15864 0.15953 Eigenvalues --- 0.15996 0.16000 0.16000 0.16003 0.16014 Eigenvalues --- 0.16022 0.16096 0.16159 0.16870 0.18368 Eigenvalues --- 0.18832 0.19309 0.20614 0.22012 0.22083 Eigenvalues --- 0.22406 0.22917 0.23094 0.23360 0.23857 Eigenvalues --- 0.24055 0.24591 0.24724 0.24862 0.24969 Eigenvalues --- 0.25075 0.25141 0.25800 0.25999 0.26811 Eigenvalues --- 0.27422 0.29101 0.29391 0.29470 0.31056 Eigenvalues --- 0.32305 0.33507 0.34419 0.34487 0.34529 Eigenvalues --- 0.34594 0.34708 0.34813 0.35173 0.35330 Eigenvalues --- 0.35414 0.35461 0.35466 0.35492 0.35534 Eigenvalues --- 0.35686 0.35936 0.35966 0.36386 0.36753 Eigenvalues --- 0.39719 0.40229 0.40881 0.41755 0.42326 Eigenvalues --- 0.42864 0.44056 0.45367 0.45679 0.46567 Eigenvalues --- 0.46712 0.46812 0.47430 0.47557 0.47749 Eigenvalues --- 0.47987 0.48346 0.49187 0.51153 0.51698 Eigenvalues --- 0.52193 0.53625 0.54282 0.56064 0.59234 Eigenvalues --- 0.62994 0.67509 1.25851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.92344988D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91414047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91734 -0.00000 0.00000 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2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 0.00000 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D84 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D85 0.00630 0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11695 0.00000 0.00000 -0.00000 -0.00000 -3.11695 D88 0.01525 -0.00000 0.00000 -0.00000 -0.00000 0.01525 D89 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D91 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D92 -3.13162 -0.00000 0.00000 -0.00000 -0.00000 -3.13162 D93 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D94 0.00358 -0.00000 0.00000 -0.00000 -0.00000 0.00358 D95 -0.00368 -0.00000 0.00000 0.00000 0.00000 -0.00368 D96 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13291 -0.00000 0.00000 0.00000 0.00000 -3.13291 D99 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D100 0.00489 -0.00000 0.00000 0.00000 0.00000 0.00489 D101 -3.12897 -0.00000 0.00000 0.00000 0.00000 -3.12897 D102 0.01324 -0.00000 0.00000 0.00000 0.00000 0.01324 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-1.135241D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979385 6.699118 2 9 0 -1.993587 10.817064 2.790059 3 9 0 2.391069 9.345634 -0.041706 4 8 0 1.083793 8.428313 4.480285 5 7 0 1.110961 11.214345 5.090829 6 7 0 2.125211 10.941049 5.939625 7 7 0 2.681805 12.650501 4.565856 8 7 0 -0.489284 7.380116 6.492280 9 7 0 3.766241 4.199941 11.972469 10 6 0 3.039721 11.827056 5.584924 11 6 0 1.460338 12.231165 4.281556 12 6 0 -0.109731 10.439022 5.114063 13 6 0 -0.053229 9.196322 4.182438 14 6 0 -1.352502 8.344424 4.379586 15 6 0 -1.369614 7.119281 3.455855 16 6 0 -1.475250 7.895617 5.810160 17 6 0 -2.183640 7.277649 8.054228 18 6 0 -0.864004 7.030443 7.772139 19 6 0 2.981168 4.681996 11.262304 20 6 0 0.123672 6.433773 8.681939 21 6 0 -0.110555 6.363024 10.063670 22 6 0 0.820044 5.787199 10.912886 23 6 0 2.016356 5.273850 10.389999 24 6 0 2.265954 5.345831 9.012367 25 6 0 1.325540 5.921062 8.171991 26 6 0 0.071670 9.646019 2.730610 27 6 0 1.188202 9.284992 1.974452 28 6 0 1.302791 9.709719 0.659447 29 6 0 0.338847 10.493378 0.044090 30 6 0 -0.779694 10.860659 0.785679 31 6 0 -0.892157 10.436135 2.099932 32 1 0 3.997090 11.883994 6.085721 33 1 0 0.802752 12.631560 3.522646 34 1 0 0.898806 7.980887 5.329980 35 1 0 -2.210902 8.979288 4.143889 36 1 0 -2.733836 7.069990 8.960794 37 1 0 -1.020654 6.776431 10.485648 38 1 0 0.630866 5.739942 11.979857 39 1 0 3.190936 4.948829 8.607961 40 1 0 1.514061 5.969930 7.105435 41 1 0 1.960915 8.672301 2.421526 42 1 0 0.461925 10.806423 -0.986574 43 1 0 -1.566287 11.471869 0.357104 44 1 0 -0.941647 11.087927 4.835970 45 1 0 -0.251925 10.115145 6.146427 46 1 0 -0.489830 6.497035 3.635494 47 1 0 -2.264919 6.519247 3.637496 48 1 0 -1.371371 7.427253 2.407453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927244 0.000000 3 F 8.717677 5.423025 0.000000 4 O 4.639108 4.246558 4.795711 0.000000 5 N 5.446915 3.884533 5.610140 2.852275 0.000000 6 N 5.938296 5.186486 6.196156 3.086757 1.350499 7 N 7.632948 5.326747 5.677702 4.515289 2.192189 8 N 2.556056 5.270861 7.406258 2.760691 4.384765 9 N 9.349247 12.699551 13.141905 9.011520 10.178867 10 C 7.218613 5.845129 6.183621 4.073983 2.083185 11 C 6.596215 4.019184 5.280448 3.826612 1.345701 12 C 4.088702 3.015431 5.833648 2.422627 1.446290 13 C 4.036804 2.886263 4.882651 1.404054 2.500585 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715550 3.808705 5.597527 2.963482 5.059243 16 C 1.737248 4.233738 7.162074 2.932752 4.268475 17 C 1.714648 6.346262 9.526209 4.977269 5.927368 18 C 2.543235 6.358897 8.775635 4.072377 5.347424 19 C 8.188895 11.583013 12.242483 7.976887 9.179126 20 C 3.982879 7.642662 9.472170 4.749097 6.060089 21 C 4.699297 8.734397 10.829252 6.071744 7.053833 22 C 6.073851 9.959738 11.624701 6.958693 7.964602 23 C 6.764699 10.225749 11.204476 6.763508 8.011892 24 C 6.297188 9.316394 9.899006 5.607047 7.152057 25 C 4.981853 7.997039 8.962581 4.469166 6.128494 26 C 5.267919 2.374904 3.627062 2.359780 3.018345 27 C 6.424960 3.624395 2.348501 2.650283 3.666085 28 C 7.595378 4.078214 1.344813 4.035933 4.683785 29 C 7.843985 3.617370 2.352932 4.949672 5.156116 30 C 6.931676 2.343710 3.610208 4.799896 4.715293 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920111 6.824070 4.796505 3.125377 33 H 6.777333 3.413003 5.101437 4.320109 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231496 3.357343 4.114238 36 H 2.448639 7.257169 10.606046 6.041051 6.850896 37 H 4.423486 8.746165 11.360714 6.574329 7.303624 38 H 6.770153 10.822075 12.673488 7.979728 8.812393 39 H 7.122453 9.755175 9.735934 5.795220 7.480186 40 H 4.926382 7.377044 7.952744 3.622181 5.632496 41 H 6.561039 4.513746 2.589579 2.251080 3.782801 42 H 8.877448 4.504732 2.597744 5.994053 6.125560 43 H 7.374030 2.555509 4.510054 5.769469 5.444459 44 H 4.150932 2.316397 6.159082 3.361913 2.072229 45 H 3.497182 3.845944 6.772780 2.721318 2.044502 46 H 4.208559 4.651741 5.471371 2.630550 5.189754 47 H 3.463570 4.388964 6.572915 3.945719 5.962608 48 H 4.611335 3.467616 4.882060 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452107 6.445454 0.000000 9 N 9.194059 11.289193 7.632528 0.000000 10 C 1.321798 1.358184 5.749126 9.975042 0.000000 11 C 2.203554 1.322366 5.676355 11.356403 2.087228 12 C 2.434862 3.603311 3.376455 10.049230 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295820 14 C 4.612014 5.903611 2.477602 10.051376 5.733514 15 C 5.743590 6.945538 3.172206 10.364954 6.792519 16 C 4.717493 6.437261 1.305051 8.894117 5.990986 17 C 6.038066 8.044180 2.306734 7.760541 7.353778 18 C 5.252271 7.378216 1.378668 6.862484 6.559762 19 C 8.260710 10.412930 6.486681 1.163207 9.126224 20 C 5.642870 7.882506 2.462903 5.393135 6.868941 21 C 6.554747 8.806566 3.732658 4.832391 7.735570 22 C 7.280038 9.531834 4.877857 3.510297 8.354282 23 C 7.206582 9.422231 5.089873 2.592217 8.190271 24 C 6.384984 8.561694 4.252117 3.510859 7.372406 25 C 5.551865 7.754290 2.871212 4.833520 6.671739 26 C 4.023917 4.382675 4.427092 11.345553 4.659759 27 C 4.398081 4.502541 5.182015 11.509317 4.788081 28 C 5.483870 5.080345 6.531502 12.822274 5.635633 29 C 6.176474 5.530732 7.208145 13.915481 6.306683 30 C 5.916764 5.429111 6.690576 13.790394 6.209235 31 C 4.909449 4.874156 5.366030 12.572103 5.435024 32 H 2.101052 2.151162 6.370068 9.682550 1.081941 33 H 3.232416 2.149299 6.169745 12.299349 3.147101 34 H 3.261640 5.056507 1.907528 8.163358 4.409255 35 H 5.086753 6.131431 3.322087 10.947835 6.144543 36 H 6.908176 8.932343 3.350784 7.717407 8.207322 37 H 6.921476 9.124519 4.073546 5.635895 8.124811 38 H 8.109807 10.340676 5.835958 3.493170 9.151541 39 H 6.645486 8.712839 4.891961 3.494529 7.514760 40 H 5.142435 7.241762 2.525466 5.647407 6.240635 41 H 4.189419 4.576451 4.923846 10.699613 4.596019 42 H 7.124387 6.257633 8.281162 14.916465 7.132413 43 H 6.713678 6.095002 7.452702 14.704880 6.976501 44 H 3.262705 3.955250 4.086057 10.978989 4.118074 45 H 2.525007 4.187244 2.767009 9.223777 3.752447 46 H 5.647718 6.984983 2.990160 9.638254 6.683347 47 H 6.642694 7.932479 3.470413 10.546367 7.752711 48 H 6.086796 6.954801 4.179248 11.326965 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523879 0.000000 13 C 3.392783 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900997 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214495 4.789566 4.817749 3.915583 4.672553 18 C 6.680887 4.387790 4.270169 3.670775 4.346704 19 C 10.393927 8.972061 8.928114 8.919972 9.263386 20 C 7.399987 5.369007 5.282848 4.933551 5.478301 21 C 8.386634 6.411892 6.528380 6.146315 6.769075 22 C 9.268722 7.492015 7.594976 7.344615 7.885199 23 C 9.275045 7.683407 7.629075 7.543388 7.934277 24 C 8.392700 6.839682 6.597963 6.599049 6.872940 25 C 7.414247 5.641178 5.342740 5.237073 5.562511 26 C 3.319158 2.518453 1.525002 2.538018 2.997947 27 C 3.751896 3.587976 2.534604 3.622777 3.664325 28 C 4.416127 4.729768 3.809702 4.770120 4.655321 29 C 4.715269 5.090069 4.354538 5.125933 5.093477 30 C 4.372320 4.400175 3.851719 4.424445 4.634194 31 C 3.676390 3.114030 2.564716 3.127937 3.614971 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601234 4.874320 5.925273 34 H 4.413544 2.665744 1.923670 2.470586 3.066013 35 H 4.906288 2.736235 2.168904 1.093369 2.154248 36 H 8.131673 5.747490 5.877043 4.951741 5.671674 37 H 8.625555 6.564928 6.820721 6.312901 7.046794 38 H 10.103852 8.352781 8.556535 8.275336 8.863583 39 H 8.645528 7.296844 6.939096 7.074747 7.214822 40 H 6.868787 5.155099 4.627085 4.613639 4.791244 41 H 4.046702 3.828659 2.726203 3.862672 3.817608 42 H 5.547965 6.138367 5.438428 6.176509 6.056792 43 H 5.013812 5.081042 4.701132 5.099703 5.346584 44 H 2.717333 1.091099 2.189648 2.811386 4.223509 45 H 3.299566 1.091280 2.177376 2.732846 4.178948 46 H 6.091042 4.227280 2.788534 2.170420 1.092464 47 H 6.849698 4.710597 3.515006 2.171285 1.092981 48 H 5.882891 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028544 2.502848 3.717706 1.403228 22 C 5.979266 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764113 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126852 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992561 8.553450 12.907453 9.546682 30 C 5.875430 8.224404 7.967953 12.731050 9.097490 31 C 4.534316 6.862769 6.616151 11.491816 7.770047 32 H 6.777138 7.955806 7.073274 8.927368 7.172770 33 H 5.731594 7.623525 7.225564 11.306785 8.092714 34 H 2.423631 4.173433 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333167 9.802865 5.702963 36 H 3.491732 1.080602 2.216019 6.607627 2.940729 37 H 4.829019 2.741452 2.729871 4.583060 2.163391 38 H 6.866427 5.069176 4.648109 2.675454 3.408065 39 H 6.187450 5.883544 4.634032 2.675957 3.408612 40 H 3.784441 4.035261 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629702 13.924447 10.616715 43 H 6.521785 8.787395 8.671921 13.627367 9.876298 44 H 3.380033 5.139839 5.009021 9.885454 6.130868 45 H 2.556541 3.927162 3.540193 8.132908 4.485799 46 H 2.766994 4.796202 4.187643 8.573822 5.083994 47 H 2.690435 4.482109 4.395356 9.435816 5.582032 48 H 3.436360 5.706858 5.403215 10.241554 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036481 9.077455 9.031273 7.922561 6.712386 27 C 8.698282 9.605504 9.359302 8.137002 7.052970 28 C 10.081533 10.988731 10.717730 9.473250 8.413843 29 C 10.846832 11.853708 11.708771 10.518601 9.377761 30 C 10.332356 11.439383 11.457456 10.361839 9.131771 31 C 8.978989 10.110015 10.189889 9.146946 7.885047 32 H 7.948455 8.400361 8.132903 7.369509 6.859028 33 H 9.105694 10.072797 10.137518 9.239040 8.180495 34 H 5.103344 5.998943 5.846432 4.729968 3.535818 35 H 6.804418 8.074367 8.403207 7.546280 6.171287 36 H 2.932190 4.252796 5.275706 5.288978 4.291944 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247794 9.040387 8.663088 7.389022 6.406315 42 H 11.923901 12.919676 12.745667 11.534792 10.415945 43 H 11.065120 12.224344 12.325167 11.275105 10.012322 44 H 7.095370 8.254101 8.567410 7.791192 6.554820 45 H 5.426157 6.526819 6.825770 6.107347 4.917483 46 H 6.440749 7.428329 7.307563 6.150641 4.920073 47 H 6.779484 7.936258 8.091763 7.127058 5.814712 48 H 7.831980 8.935014 8.935037 7.822234 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446002 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627985 5.616689 6.436704 7.198462 7.208004 33 H 3.174154 3.707425 4.121299 4.109426 3.623702 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106761 36 H 7.302190 8.312496 9.600775 10.033373 9.220648 37 H 8.340762 9.143981 10.514599 11.166470 10.527506 38 H 10.055779 10.629493 12.015085 12.850795 12.390360 39 H 8.144732 8.174148 9.455687 10.593220 10.578455 40 H 5.893489 6.117418 7.455294 8.467898 8.313835 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995524 4.059893 45 H 3.463033 4.490935 5.717382 6.142523 5.438010 46 H 3.324184 3.653431 4.731985 5.436510 5.219835 47 H 4.007343 4.726427 5.637060 5.957003 5.402464 48 H 2.666406 3.192193 3.926361 4.232192 3.842981 31 32 33 34 35 31 C 0.000000 32 H 6.472058 0.000000 33 H 3.117166 4.163172 0.000000 34 H 4.434974 5.040312 4.990435 0.000000 35 H 2.835357 7.123707 4.775683 3.474752 0.000000 36 H 7.860925 8.760482 8.544705 5.216190 5.207827 37 H 9.150419 8.403827 9.278510 5.631692 6.818151 38 H 11.044760 9.155418 10.910928 7.022428 8.942673 39 H 9.441218 7.423482 9.517783 5.019202 8.084083 40 H 7.126846 6.494721 7.597345 2.752223 5.630484 41 H 3.369651 5.280843 4.269606 3.172575 4.523807 42 H 3.390748 7.979719 4.876511 6.933496 6.066637 43 H 2.136503 7.996128 4.120423 6.556915 4.579107 44 H 2.813038 5.156231 2.674051 3.644860 2.556627 45 H 4.109386 4.602895 3.785356 2.558481 3.022900 46 H 4.246920 7.426668 6.270240 2.646018 3.063027 47 H 4.426127 8.601574 6.839896 3.874281 2.512201 48 H 3.062284 7.887494 5.749372 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312217 0.000000 38 H 4.712216 2.456520 0.000000 39 H 6.302915 4.960174 4.306913 0.000000 40 H 4.764150 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804211 10.086101 7.324559 5.426001 42 H 11.096124 12.249521 13.922144 11.567800 9.485740 43 H 9.734639 11.177310 13.144232 11.543736 9.235792 44 H 6.030750 7.107327 9.061394 8.306303 6.113499 45 H 4.832547 5.528724 7.345108 6.678567 4.606648 46 H 5.807121 6.876368 8.453256 6.377335 4.041523 47 H 5.372216 6.965022 8.864980 7.545733 5.158395 48 H 6.703002 8.111955 9.924056 8.087245 5.702679 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995938 4.538482 0.000000 45 H 4.566546 7.201886 6.089705 1.771813 0.000000 46 H 3.494518 6.390632 6.054385 4.766714 4.410454 47 H 4.896111 6.870050 5.981432 4.905123 4.824662 48 H 3.557312 5.128273 4.538815 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293475 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1694951399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.33D-15 for 1899. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 125. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3293 1983. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000081 0.000000738 0.000000286 2 9 0.000000265 0.000001111 0.000000648 3 9 -0.000000455 0.000000365 -0.000000111 4 8 -0.000000137 0.000000015 -0.000000268 5 7 0.000000767 0.000000014 0.000000214 6 7 0.000000864 -0.000000702 0.000000345 7 7 0.000000818 -0.000000534 0.000000303 8 7 -0.000000273 0.000000113 -0.000000008 9 7 -0.000000473 -0.000002014 -0.000001197 10 6 0.000000897 -0.000000844 0.000000249 11 6 0.000000925 0.000000003 0.000000491 12 6 0.000000478 0.000000069 0.000000364 13 6 0.000000083 0.000000401 0.000000150 14 6 -0.000000188 0.000000623 0.000000194 15 6 -0.000000628 0.000000773 -0.000000018 16 6 -0.000000080 0.000000382 0.000000051 17 6 0.000000061 0.000000313 0.000000041 18 6 -0.000000104 -0.000000185 -0.000000024 19 6 -0.000000064 -0.000001908 -0.000000692 20 6 -0.000000200 -0.000000454 -0.000000296 21 6 -0.000000049 -0.000000627 -0.000000467 22 6 -0.000000205 -0.000000968 -0.000000487 23 6 -0.000000476 -0.000001203 -0.000000833 24 6 -0.000000484 -0.000001122 -0.000000995 25 6 -0.000000446 -0.000000716 -0.000000513 26 6 0.000000038 0.000000505 0.000000259 27 6 -0.000000202 0.000000354 0.000000006 28 6 -0.000000267 0.000000520 0.000000125 29 6 -0.000000104 0.000000915 0.000000332 30 6 0.000000101 0.000001095 0.000000486 31 6 0.000000135 0.000000930 0.000000462 32 1 0.000001038 -0.000001127 0.000000131 33 1 0.000000941 0.000000166 0.000000696 34 1 -0.000000223 -0.000000156 -0.000000058 35 1 -0.000000036 0.000000944 0.000000395 36 1 0.000000050 0.000000271 0.000000148 37 1 0.000000144 -0.000000440 -0.000000119 38 1 0.000000053 -0.000001172 -0.000000465 39 1 -0.000000593 -0.000001373 -0.000000924 40 1 -0.000000526 -0.000000642 -0.000000558 41 1 -0.000000324 0.000000059 -0.000000170 42 1 -0.000000147 0.000001042 0.000000378 43 1 0.000000196 0.000001386 0.000000729 44 1 0.000000653 0.000000450 0.000000565 45 1 0.000000529 0.000000071 0.000000386 46 1 -0.000000798 0.000000544 -0.000000247 47 1 -0.000000794 0.000001020 -0.000000025 48 1 -0.000000681 0.000000997 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002014 RMS 0.000000609 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 0.000000058 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= 9.09D-12 DEPred=-1.14D-11 R=-8.01D-01 Trust test=-8.01D-01 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 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 --- 0.00189 0.00270 0.00301 0.00399 0.00465 Eigenvalues --- 0.00803 0.00947 0.01226 0.01392 0.01624 Eigenvalues --- 0.01796 0.01913 0.02043 0.02068 0.02079 Eigenvalues --- 0.02128 0.02141 0.02170 0.02176 0.02184 Eigenvalues --- 0.02188 0.02202 0.02209 0.02219 0.02229 Eigenvalues --- 0.02236 0.02253 0.02264 0.02298 0.02399 Eigenvalues --- 0.02484 0.02496 0.03111 0.04619 0.04626 Eigenvalues --- 0.04916 0.05096 0.05419 0.05539 0.05581 Eigenvalues --- 0.05725 0.06006 0.06551 0.06699 0.07065 Eigenvalues --- 0.07422 0.08525 0.08556 0.09828 0.12583 Eigenvalues --- 0.14909 0.15535 0.15816 0.15885 0.15954 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16021 0.16099 0.16157 0.16859 0.18464 Eigenvalues --- 0.18856 0.19297 0.20664 0.22022 0.22130 Eigenvalues --- 0.22471 0.22921 0.23102 0.23347 0.23847 Eigenvalues --- 0.24044 0.24624 0.24723 0.24861 0.24968 Eigenvalues --- 0.25076 0.25130 0.25796 0.26005 0.26825 Eigenvalues --- 0.27423 0.29074 0.29395 0.29475 0.31051 Eigenvalues --- 0.32315 0.33497 0.34437 0.34490 0.34530 Eigenvalues --- 0.34618 0.34704 0.34814 0.35188 0.35331 Eigenvalues --- 0.35414 0.35461 0.35467 0.35492 0.35534 Eigenvalues --- 0.35689 0.35924 0.35965 0.36391 0.36768 Eigenvalues --- 0.39726 0.40244 0.41008 0.41776 0.42328 Eigenvalues --- 0.42879 0.44107 0.45369 0.45656 0.46559 Eigenvalues --- 0.46747 0.46814 0.47443 0.47553 0.47764 Eigenvalues --- 0.47989 0.48349 0.49204 0.51154 0.51672 Eigenvalues --- 0.52258 0.53635 0.54273 0.56048 0.59247 Eigenvalues --- 0.62970 0.67540 1.25911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-6.02250875D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89360339D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91734 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92580 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 -0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 -0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 -0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 -0.00000 0.00000 0.00000 0.00000 2.14388 A41 2.15705 0.00000 0.00000 -0.00000 -0.00000 2.15705 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 0.00000 -0.00000 -0.00000 2.24930 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11524 -0.00000 0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07542 -0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.11967 A78 2.08275 0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11911 0.00000 0.00000 0.00000 0.00000 2.11911 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08132 A81 2.08307 0.00000 0.00000 0.00000 0.00000 2.08307 A82 2.05228 -0.00000 0.00000 -0.00000 -0.00000 2.05228 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14198 -0.00000 0.00000 -0.00000 -0.00000 3.14198 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00001 0.00001 3.11675 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11245 -0.00000 0.00000 0.00000 0.00000 -3.11245 D5 1.28153 -0.00000 0.00000 0.00000 0.00000 1.28153 D6 -0.82131 0.00000 0.00000 0.00000 0.00000 -0.82130 D7 -2.92051 -0.00000 0.00000 0.00000 0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11642 0.00000 0.00000 0.00000 0.00000 3.11642 D10 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D11 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3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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=-2.392135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965466 7.979395 6.699119 2 9 0 -1.993587 10.817054 2.790056 3 9 0 2.391087 9.345654 -0.041696 4 8 0 1.083798 8.428312 4.480286 5 7 0 1.110948 11.214352 5.090828 6 7 0 2.125214 10.941055 5.939604 7 7 0 2.681762 12.650543 4.565860 8 7 0 -0.489282 7.380103 6.492275 9 7 0 3.766228 4.199914 11.972469 10 6 0 3.039705 11.827084 5.584907 11 6 0 1.460297 12.231194 4.281569 12 6 0 -0.109735 10.439014 5.114067 13 6 0 -0.053225 9.196318 4.182439 14 6 0 -1.352496 8.344414 4.379582 15 6 0 -1.369598 7.119269 3.455852 16 6 0 -1.475246 7.895608 5.810156 17 6 0 -2.183632 7.277662 8.054230 18 6 0 -0.864000 7.030442 7.772137 19 6 0 2.981158 4.681973 11.262304 20 6 0 0.123674 6.433769 8.681939 21 6 0 -0.110527 6.363079 10.063677 22 6 0 0.820068 5.787248 10.912894 23 6 0 2.016350 5.273834 10.389998 24 6 0 2.265921 5.345757 9.012358 25 6 0 1.325512 5.920996 8.171982 26 6 0 0.071676 9.646019 2.730612 27 6 0 1.188213 9.285000 1.974457 28 6 0 1.302804 9.709731 0.659454 29 6 0 0.338858 10.493386 0.044095 30 6 0 -0.779687 10.860658 0.785681 31 6 0 -0.892152 10.436131 2.099933 32 1 0 3.997081 11.884027 6.085691 33 1 0 0.802694 12.631593 3.522677 34 1 0 0.898811 7.980882 5.329978 35 1 0 -2.210898 8.979273 4.143881 36 1 0 -2.733826 7.070010 8.960800 37 1 0 -1.020601 6.776538 10.485658 38 1 0 0.630912 5.740037 11.979870 39 1 0 3.190879 4.948706 8.607947 40 1 0 1.514011 5.969820 7.105420 41 1 0 1.960928 8.672313 2.421532 42 1 0 0.461939 10.806434 -0.986568 43 1 0 -1.566282 11.471866 0.357105 44 1 0 -0.941658 11.087911 4.835978 45 1 0 -0.251920 10.115133 6.146431 46 1 0 -0.489814 6.497026 3.635496 47 1 0 -2.264903 6.519233 3.637489 48 1 0 -1.371351 7.427241 2.407449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927233 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639105 4.246559 4.795710 0.000000 5 N 5.446898 3.884525 5.610133 2.852283 0.000000 6 N 5.938293 5.186478 6.196123 3.086752 1.350499 7 N 7.632929 5.326729 5.677707 4.515312 2.192189 8 N 2.556056 5.270862 7.406260 2.760693 4.384775 9 N 9.349246 12.699556 13.141911 9.011526 10.178892 10 C 7.218605 5.845115 6.183596 4.073992 2.083184 11 C 6.596190 4.019169 5.280467 3.826636 1.345701 12 C 4.088682 3.015433 5.833647 2.422627 1.446290 13 C 4.036797 2.886264 4.882650 1.404054 2.500587 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715561 3.808708 5.597533 2.963480 5.059245 16 C 1.737249 4.233736 7.162075 2.932752 4.268476 17 C 1.714649 6.346254 9.526209 4.977266 5.927355 18 C 2.543235 6.358894 8.775636 4.072376 5.347424 19 C 8.188894 11.583017 12.242488 7.976892 9.179149 20 C 3.982879 7.642660 9.472172 4.749098 6.060096 21 C 4.699298 8.734378 10.829237 6.071726 7.053799 22 C 6.073852 9.959723 11.624688 6.958679 7.964579 23 C 6.764698 10.225751 11.204480 6.763511 8.011910 24 C 6.297185 9.316412 9.899027 5.607071 7.152116 25 C 4.981850 7.997058 8.962603 4.469193 6.128554 26 C 5.267913 2.374904 3.627062 2.359779 3.018339 27 C 6.424958 3.624395 2.348501 2.650282 3.666079 28 C 7.595377 4.078214 1.344813 4.035932 4.683777 29 C 7.843981 3.617370 2.352932 4.949672 5.156106 30 C 6.931671 2.343710 3.610207 4.799895 4.715283 31 C 5.611301 1.354449 4.068829 3.688062 3.682865 32 H 8.006217 6.920097 6.824032 4.796509 3.125377 33 H 6.777297 3.412986 5.101485 4.320140 2.136046 34 H 4.099657 4.781322 5.739719 0.977953 3.249235 35 H 2.845764 2.292924 6.231496 3.357343 4.114237 36 H 2.448641 7.257160 10.606046 6.041047 6.850879 37 H 4.423488 8.746128 11.360685 6.574295 7.303553 38 H 6.770155 10.822050 12.673466 7.979705 8.812347 39 H 7.122450 9.755206 9.735971 5.795260 7.480278 40 H 4.926377 7.377078 7.952785 3.622237 5.632597 41 H 6.561039 4.513747 2.589579 2.251079 3.782799 42 H 8.877445 4.504732 2.597744 5.994052 6.125549 43 H 7.374023 2.555508 4.510054 5.769469 5.444448 44 H 4.150899 2.316401 6.159087 3.361913 2.072228 45 H 3.497166 3.845952 6.772776 2.721314 2.044503 46 H 4.208570 4.651746 5.471381 2.630550 5.189758 47 H 3.463588 4.388966 6.572922 3.945718 5.962609 48 H 4.611345 3.467621 4.882065 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452125 6.445474 0.000000 9 N 9.194095 11.289246 7.632529 0.000000 10 C 1.321798 1.358184 5.749148 9.975095 0.000000 11 C 2.203554 1.322365 5.676368 11.356439 2.087228 12 C 2.434862 3.603310 3.376455 10.049236 3.473816 13 C 3.298081 4.422538 2.970543 10.011835 4.295819 14 C 4.612015 5.903616 2.477601 10.051376 5.733518 15 C 5.743587 6.945547 3.172201 10.364947 6.792522 16 C 4.717501 6.437266 1.305051 8.894117 5.990995 17 C 6.038067 8.044168 2.306734 7.760539 7.353778 18 C 5.252283 7.378223 1.378667 6.862484 6.559776 19 C 8.260743 10.412978 6.486681 1.163207 9.126274 20 C 5.642889 7.882525 2.462903 5.393134 6.868966 21 C 6.554722 8.806536 3.732653 4.832391 7.735547 22 C 7.280023 9.531818 4.877853 3.510297 8.354271 23 C 7.206612 9.422271 5.089872 2.592218 8.190314 24 C 6.385059 8.561785 4.252120 3.510859 7.372500 25 C 5.551940 7.754376 2.871217 4.833520 6.671828 26 C 4.023899 4.382675 4.427093 11.345558 4.659746 27 C 4.398055 4.502548 5.182017 11.509323 4.788065 28 C 5.483840 5.080345 6.531504 12.822279 5.635609 29 C 6.176447 5.530721 7.208146 13.915486 6.306656 30 C 5.916743 5.429095 6.690577 13.790399 6.209211 31 C 4.909432 4.874144 5.366031 12.572108 5.435006 32 H 2.101052 2.151162 6.370093 9.682616 1.081941 33 H 3.232416 2.149299 6.169754 12.299380 3.147101 34 H 3.261647 5.056533 1.907530 8.163362 4.409273 35 H 5.086755 6.131428 3.322087 10.947836 6.144543 36 H 6.908176 8.932325 3.350784 7.717402 8.207318 37 H 6.921414 9.124442 4.073536 5.635897 8.124744 38 H 8.109768 10.340630 5.835953 3.493170 9.151501 39 H 6.645596 8.712977 4.891967 3.494528 7.514899 40 H 5.142555 7.241897 2.525476 5.647408 6.240773 41 H 4.189393 4.576468 4.923848 10.699619 4.596007 42 H 7.124358 6.257620 8.281163 14.916470 7.132383 43 H 6.713658 6.094980 7.452702 14.704885 6.976476 44 H 3.262708 3.955244 4.086049 10.978989 4.118073 45 H 2.525014 4.187243 2.767008 9.223776 3.752450 46 H 5.647715 6.985001 2.990153 9.638244 6.683354 47 H 6.642694 7.932486 3.470409 10.546358 7.752715 48 H 6.086788 6.954808 4.179243 11.326958 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392794 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901008 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969524 2.522588 1.504339 2.481252 17 C 7.214476 4.789547 4.817743 3.915583 4.672561 18 C 6.680886 4.387781 4.270165 3.670775 4.346705 19 C 10.393960 8.972065 8.928117 8.919971 9.263379 20 C 7.399996 5.369002 5.282847 4.933550 5.478299 21 C 8.386598 6.411855 6.528360 6.146309 6.769079 22 C 9.268699 7.491986 7.594960 7.344610 7.885201 23 C 9.275071 7.683408 7.629076 7.543387 7.934271 24 C 8.392772 6.839713 6.597983 6.599053 6.872926 25 C 7.414316 5.641212 5.342762 5.237078 5.562497 26 C 3.319166 2.518453 1.525002 2.538019 2.997951 27 C 3.751913 3.587975 2.534604 3.622779 3.664330 28 C 4.416141 4.729767 3.809702 4.770121 4.655327 29 C 4.715272 5.090069 4.354538 5.125934 5.093483 30 C 4.372315 4.400176 3.851719 4.424446 4.634199 31 C 3.676385 3.114031 2.564716 3.127938 3.614975 32 H 3.132196 4.460723 5.220261 6.637593 7.643312 33 H 1.081055 2.858750 3.601250 4.874324 5.925288 34 H 4.413568 2.665745 1.923670 2.470585 3.066008 35 H 4.906283 2.736237 2.168904 1.093369 2.154248 36 H 8.131647 5.747469 5.877035 4.951741 5.671684 37 H 8.625476 6.564861 6.820684 6.312888 7.046804 38 H 10.103802 8.352736 8.556509 8.275329 8.863589 39 H 8.645639 7.296899 6.939131 7.074755 7.214803 40 H 6.868902 5.155166 4.627131 4.613649 4.791220 41 H 4.046727 3.828657 2.726203 3.862674 3.817612 42 H 5.547967 6.138368 5.438428 6.176510 6.056798 43 H 5.013800 5.081043 4.701132 5.099704 5.346589 44 H 2.717325 1.091099 2.189647 2.811380 4.223506 45 H 3.299562 1.091280 2.177376 2.732850 4.178950 46 H 6.091061 4.227280 2.788535 2.170420 1.092464 47 H 6.849705 4.710597 3.515007 2.171285 1.092981 48 H 5.882901 4.241254 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722663 3.028548 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452352 2.424894 23 C 6.327708 5.206821 4.270278 1.429011 2.800917 24 C 5.545464 4.944572 3.764667 2.452433 2.425319 25 C 4.161918 3.764107 2.486908 3.718390 1.402643 26 C 3.865293 6.247915 5.756189 10.290607 6.763101 27 C 4.872064 7.236186 6.550398 10.519820 7.365669 28 C 6.126853 8.529532 7.903410 11.853929 8.745429 29 C 6.579276 8.992558 8.553448 12.907458 9.546682 30 C 5.875430 8.224399 7.967951 12.731054 9.097489 31 C 4.534315 6.862763 6.616148 11.491819 7.770046 32 H 6.777150 7.955813 7.073294 8.927430 7.172803 33 H 5.731590 7.623496 7.225557 11.306812 8.092718 34 H 2.423631 4.173431 3.158319 7.100102 3.772272 35 H 2.119431 4.264629 4.333166 9.802866 5.702963 36 H 3.491733 1.080602 2.216018 6.607622 2.940726 37 H 4.829011 2.741461 2.729869 4.583062 2.163391 38 H 6.866423 5.069181 4.648109 2.675454 3.408064 39 H 6.187454 5.883537 4.634031 2.675956 3.408612 40 H 3.784445 4.035252 2.687818 4.592467 2.152602 41 H 4.888080 7.130898 6.269364 9.753098 6.897773 42 H 7.643366 10.059190 9.629702 13.924452 10.616716 43 H 6.521784 8.787389 8.671918 13.627370 9.876297 44 H 3.380019 5.139809 5.009003 9.885453 6.130855 45 H 2.556540 3.927143 3.540181 8.132907 4.485790 46 H 2.766994 4.796210 4.187643 8.573813 5.083990 47 H 2.690437 4.482123 4.395359 9.435809 5.582032 48 H 3.436360 5.706865 5.403215 10.241547 6.526202 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036462 9.077440 9.031276 7.922581 6.712407 27 C 8.698266 9.605490 9.359305 8.137023 7.052992 28 C 10.081517 10.988718 10.717733 9.473271 8.413864 29 C 10.846815 11.853694 11.708774 10.518621 9.377781 30 C 10.332338 11.439368 11.457458 10.361858 9.131790 31 C 8.978970 10.110000 10.189891 9.146965 7.885066 32 H 7.948439 8.400357 8.132958 7.369617 6.859128 33 H 9.105653 10.072768 10.137538 9.239104 8.180556 34 H 5.103328 5.998931 5.846435 4.729989 3.535844 35 H 6.804411 8.074362 8.403207 7.546285 6.171293 36 H 2.932197 4.252800 5.275701 5.288967 4.291933 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874948 39 H 3.875421 3.411258 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247779 9.040374 8.663092 7.389044 6.406338 42 H 11.923885 12.919662 12.745670 11.534811 10.415964 43 H 11.065101 12.224329 12.325169 11.275123 10.012340 44 H 7.095325 8.254066 8.567405 7.791216 6.554845 45 H 5.426114 6.526784 6.825766 6.107373 4.917513 46 H 6.440754 7.428331 7.307555 6.150622 4.920054 47 H 6.779499 7.936269 8.091756 7.127036 5.814688 48 H 7.831982 8.935014 8.935030 7.822222 6.540007 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627969 5.616665 6.436671 7.198427 7.207975 33 H 3.174178 3.707465 4.121340 4.109453 3.623712 34 H 3.195862 3.611648 4.996591 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302185 8.312494 9.600774 10.033370 9.220643 37 H 8.340727 9.143948 10.514567 11.166437 10.527471 38 H 10.055755 10.629470 12.015062 12.850771 12.390336 39 H 8.144767 8.174185 9.455724 10.593255 10.578489 40 H 5.893531 6.117462 7.455335 8.467936 8.313872 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745626 3.996892 4.937646 4.995531 4.059900 45 H 3.463033 4.490932 5.717380 6.142524 5.438014 46 H 3.324190 3.653439 4.731995 5.436519 5.219843 47 H 4.007346 4.726431 5.637065 5.957008 5.402468 48 H 2.666409 3.192197 3.926367 4.232198 3.842988 31 32 33 34 35 31 C 0.000000 32 H 6.472038 0.000000 33 H 3.117172 4.163172 0.000000 34 H 4.434974 5.040329 4.990460 0.000000 35 H 2.835357 7.123708 4.775675 3.474752 0.000000 36 H 7.860918 8.760486 8.544669 5.216187 5.207826 37 H 9.150383 8.403766 9.278425 5.631663 6.818137 38 H 11.044736 9.155384 10.910874 7.022408 8.942665 39 H 9.441251 7.423639 9.517886 5.019237 8.084093 40 H 7.126883 6.494869 7.597450 2.752278 5.630495 41 H 3.369651 5.280822 4.269652 3.172574 4.523808 42 H 3.390748 7.979679 4.876537 6.933495 6.066636 43 H 2.136503 7.996098 4.120420 6.556914 4.579107 44 H 2.813044 5.156232 2.674038 3.644859 2.556623 45 H 4.109390 4.602900 3.785349 2.558477 3.022909 46 H 4.246926 7.426672 6.270265 2.646012 3.063027 47 H 4.426129 8.601579 6.839904 3.874277 2.512200 48 H 3.062290 7.887488 5.749390 3.741835 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312241 0.000000 38 H 4.712225 2.456522 0.000000 39 H 6.302901 4.960175 4.306913 0.000000 40 H 4.764134 4.301286 4.959125 2.472276 0.000000 41 H 8.207929 8.804181 10.086079 7.324599 5.426049 42 H 11.096121 12.249488 13.922121 11.567835 9.485777 43 H 9.734632 11.177275 13.144208 11.543769 9.235826 44 H 6.030717 7.107253 9.061342 8.306350 6.113553 45 H 4.832525 5.528650 7.345057 6.678615 4.606712 46 H 5.807131 6.876379 8.453262 6.377309 4.041490 47 H 5.372233 6.965050 8.864999 7.545699 5.158352 48 H 6.703011 8.111960 9.924059 8.087228 5.702659 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482150 5.995946 4.538489 0.000000 45 H 4.566541 7.201887 6.089710 1.771813 0.000000 46 H 3.494526 6.390641 6.054392 4.766712 4.410452 47 H 4.896116 6.870056 5.981435 4.905117 4.824665 48 H 3.557314 5.128279 4.538822 4.413943 4.738974 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722071 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1691497920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000029 0.000010 -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 1114. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1114. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1363 253. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000070 0.000000638 0.000000446 2 9 0.000000415 0.000001050 0.000000654 3 9 -0.000000371 0.000000322 -0.000000161 4 8 -0.000000069 -0.000000137 -0.000000157 5 7 0.000000619 -0.000000280 0.000000521 6 7 0.000000626 -0.000000446 0.000000116 7 7 0.000001349 -0.000000480 0.000000415 8 7 -0.000000153 0.000000030 -0.000000255 9 7 -0.000000436 -0.000002055 -0.000001163 10 6 0.000000872 -0.000000759 0.000000178 11 6 0.000000760 -0.000000286 0.000000568 12 6 0.000000642 0.000000210 0.000000291 13 6 0.000000002 0.000000451 0.000000164 14 6 -0.000000196 0.000000481 0.000000143 15 6 -0.000000658 0.000000915 -0.000000001 16 6 -0.000000144 0.000000523 0.000000200 17 6 -0.000000145 0.000000325 0.000000028 18 6 -0.000000155 0.000000004 -0.000000019 19 6 -0.000000469 -0.000001600 -0.000001069 20 6 -0.000000170 -0.000000486 -0.000000416 21 6 -0.000000040 -0.000000659 -0.000000252 22 6 0.000000003 -0.000001132 -0.000000555 23 6 -0.000000262 -0.000001344 -0.000000700 24 6 -0.000000460 -0.000001115 -0.000000625 25 6 -0.000000385 -0.000000721 -0.000000567 26 6 -0.000000034 0.000000527 0.000000184 27 6 -0.000000177 0.000000308 0.000000039 28 6 -0.000000365 0.000000589 0.000000092 29 6 -0.000000045 0.000000890 0.000000292 30 6 0.000000071 0.000001078 0.000000621 31 6 -0.000000006 0.000000954 0.000000464 32 1 0.000001005 -0.000001121 0.000000110 33 1 0.000000885 0.000000268 0.000000570 34 1 -0.000000163 -0.000000179 -0.000000053 35 1 -0.000000024 0.000000972 0.000000373 36 1 -0.000000014 0.000000245 0.000000118 37 1 0.000000103 -0.000000503 -0.000000114 38 1 -0.000000009 -0.000001192 -0.000000527 39 1 -0.000000622 -0.000001292 -0.000000951 40 1 -0.000000484 -0.000000588 -0.000000580 41 1 -0.000000356 0.000000062 -0.000000164 42 1 -0.000000149 0.000001047 0.000000364 43 1 0.000000200 0.000001390 0.000000718 44 1 0.000000632 0.000000482 0.000000609 45 1 0.000000512 0.000000062 0.000000311 46 1 -0.000000764 0.000000542 -0.000000230 47 1 -0.000000769 0.000001027 -0.000000029 48 1 -0.000000673 0.000000981 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002055 RMS 0.000000607 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 0.000000059 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= -1.23D-11 DEPred=-2.39D-11 R= 5.13D-01 Trust test= 5.13D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00192 0.00256 0.00307 0.00400 0.00505 Eigenvalues --- 0.00796 0.00940 0.01194 0.01408 0.01622 Eigenvalues --- 0.01797 0.01912 0.02041 0.02068 0.02078 Eigenvalues --- 0.02129 0.02139 0.02169 0.02175 0.02184 Eigenvalues --- 0.02189 0.02202 0.02208 0.02221 0.02229 Eigenvalues --- 0.02236 0.02253 0.02264 0.02298 0.02396 Eigenvalues --- 0.02484 0.02496 0.03101 0.04609 0.04628 Eigenvalues --- 0.04867 0.05091 0.05431 0.05539 0.05579 Eigenvalues --- 0.05757 0.05989 0.06531 0.06701 0.07074 Eigenvalues --- 0.07422 0.08530 0.08561 0.09808 0.12587 Eigenvalues --- 0.14925 0.15528 0.15803 0.15870 0.15953 Eigenvalues --- 0.15996 0.15999 0.16001 0.16004 0.16013 Eigenvalues --- 0.16021 0.16097 0.16162 0.16874 0.18370 Eigenvalues --- 0.18822 0.19303 0.20587 0.22009 0.22073 Eigenvalues --- 0.22387 0.22917 0.23085 0.23361 0.23854 Eigenvalues --- 0.24042 0.24596 0.24724 0.24856 0.24971 Eigenvalues --- 0.25075 0.25139 0.25802 0.26006 0.26787 Eigenvalues --- 0.27413 0.29122 0.29388 0.29472 0.31068 Eigenvalues --- 0.32302 0.33509 0.34415 0.34486 0.34527 Eigenvalues --- 0.34590 0.34706 0.34813 0.35193 0.35331 Eigenvalues --- 0.35414 0.35461 0.35468 0.35492 0.35542 Eigenvalues --- 0.35687 0.35944 0.35965 0.36375 0.36766 Eigenvalues --- 0.39718 0.40235 0.40914 0.41771 0.42325 Eigenvalues --- 0.42857 0.44049 0.45366 0.45680 0.46563 Eigenvalues --- 0.46713 0.46813 0.47431 0.47564 0.47753 Eigenvalues --- 0.47986 0.48358 0.49186 0.51053 0.51649 Eigenvalues --- 0.52192 0.53624 0.54253 0.56064 0.59237 Eigenvalues --- 0.63039 0.67490 1.25877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-6.63927050D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91627285D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91734 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D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000241 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.678823D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979385 6.699118 2 9 0 -1.993587 10.817065 2.790059 3 9 0 2.391068 9.345633 -0.041706 4 8 0 1.083792 8.428314 4.480285 5 7 0 1.110962 11.214344 5.090830 6 7 0 2.125210 10.941049 5.939627 7 7 0 2.681808 12.650499 4.565856 8 7 0 -0.489285 7.380116 6.492280 9 7 0 3.766242 4.199942 11.972469 10 6 0 3.039721 11.827055 5.584926 11 6 0 1.460341 12.231163 4.281555 12 6 0 -0.109731 10.439022 5.114063 13 6 0 -0.053230 9.196323 4.182438 14 6 0 -1.352503 8.344425 4.379586 15 6 0 -1.369614 7.119281 3.455855 16 6 0 -1.475250 7.895617 5.810160 17 6 0 -2.183640 7.277649 8.054227 18 6 0 -0.864004 7.030443 7.772138 19 6 0 2.981169 4.681996 11.262304 20 6 0 0.123672 6.433773 8.681939 21 6 0 -0.110556 6.363022 10.063670 22 6 0 0.820043 5.787197 10.912886 23 6 0 2.016357 5.273850 10.389998 24 6 0 2.265955 5.345833 9.012367 25 6 0 1.325541 5.921064 8.171991 26 6 0 0.071670 9.646019 2.730610 27 6 0 1.188201 9.284992 1.974451 28 6 0 1.302790 9.709718 0.659447 29 6 0 0.338846 10.493377 0.044090 30 6 0 -0.779694 10.860659 0.785679 31 6 0 -0.892157 10.436135 2.099932 32 1 0 3.997090 11.883993 6.085724 33 1 0 0.802756 12.631558 3.522644 34 1 0 0.898806 7.980888 5.329979 35 1 0 -2.210903 8.979289 4.143889 36 1 0 -2.733836 7.069990 8.960794 37 1 0 -1.020656 6.776427 10.485647 38 1 0 0.630864 5.739939 11.979856 39 1 0 3.190938 4.948833 8.607961 40 1 0 1.514063 5.969934 7.105435 41 1 0 1.960914 8.672301 2.421526 42 1 0 0.461924 10.806422 -0.986575 43 1 0 -1.566287 11.471869 0.357104 44 1 0 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6.346263 9.526209 4.977269 5.927368 18 C 2.543235 6.358898 8.775635 4.072377 5.347424 19 C 8.188895 11.583013 12.242483 7.976887 9.179125 20 C 3.982879 7.642662 9.472170 4.749097 6.060089 21 C 4.699297 8.734398 10.829253 6.071745 7.053834 22 C 6.073851 9.959739 11.624701 6.958694 7.964603 23 C 6.764699 10.225749 11.204476 6.763507 8.011891 24 C 6.297188 9.316394 9.899005 5.607046 7.152055 25 C 4.981853 7.997039 8.962580 4.469166 6.128492 26 C 5.267919 2.374904 3.627062 2.359780 3.018345 27 C 6.424960 3.624395 2.348501 2.650283 3.666085 28 C 7.595378 4.078214 1.344813 4.035933 4.683786 29 C 7.843985 3.617370 2.352932 4.949672 5.156116 30 C 6.931677 2.343710 3.610208 4.799895 4.715294 31 C 5.611308 1.354449 4.068829 3.688062 3.682874 32 H 8.006217 6.920112 6.824073 4.796504 3.125377 33 H 6.777334 3.413004 5.101434 4.320106 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249222 35 H 2.845766 2.292924 6.231496 3.357343 4.114238 36 H 2.448639 7.257170 10.606046 6.041051 6.850896 37 H 4.423486 8.746166 11.360715 6.574330 7.303627 38 H 6.770152 10.822076 12.673488 7.979729 8.812394 39 H 7.122453 9.755174 9.735932 5.795218 7.480183 40 H 4.926383 7.377043 7.952743 3.622179 5.632492 41 H 6.561039 4.513746 2.589579 2.251080 3.782802 42 H 8.877448 4.504732 2.597744 5.994053 6.125561 43 H 7.374030 2.555509 4.510054 5.769469 5.444459 44 H 4.150933 2.316397 6.159082 3.361913 2.072229 45 H 3.497182 3.845943 6.772781 2.721318 2.044502 46 H 4.208558 4.651742 5.471370 2.630551 5.189753 47 H 3.463569 4.388965 6.572915 3.945719 5.962608 48 H 4.611335 3.467616 4.882060 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452106 6.445453 0.000000 9 N 9.194058 11.289191 7.632528 0.000000 10 C 1.321798 1.358184 5.749125 9.975039 0.000000 11 C 2.203554 1.322366 5.676354 11.356402 2.087228 12 C 2.434861 3.603311 3.376455 10.049230 3.473816 13 C 3.298088 4.422530 2.970542 10.011831 4.295820 14 C 4.612014 5.903611 2.477602 10.051376 5.733514 15 C 5.743590 6.945537 3.172206 10.364954 6.792519 16 C 4.717492 6.437260 1.305051 8.894117 5.990985 17 C 6.038064 8.044180 2.306734 7.760541 7.353777 18 C 5.252270 7.378215 1.378668 6.862484 6.559761 19 C 8.260708 10.412928 6.486681 1.163207 9.126221 20 C 5.642869 7.882505 2.462903 5.393135 6.868939 21 C 6.554747 8.806566 3.732659 4.832391 7.735570 22 C 7.280038 9.531834 4.877857 3.510297 8.354281 23 C 7.206580 9.422229 5.089873 2.592218 8.190268 24 C 6.384981 8.561690 4.252116 3.510859 7.372402 25 C 5.551862 7.754286 2.871212 4.833520 6.671735 26 C 4.023918 4.382675 4.427092 11.345553 4.659760 27 C 4.398083 4.502541 5.182015 11.509317 4.788083 28 C 5.483872 5.080346 6.531502 12.822274 5.635636 29 C 6.176476 5.530733 7.208145 13.915481 6.306685 30 C 5.916766 5.429113 6.690576 13.790394 6.209237 31 C 4.909450 4.874157 5.366030 12.572103 5.435026 32 H 2.101052 2.151162 6.370066 9.682546 1.081941 33 H 3.232416 2.149299 6.169745 12.299348 3.147101 34 H 3.261640 5.056505 1.907528 8.163358 4.409254 35 H 5.086753 6.131432 3.322087 10.947835 6.144543 36 H 6.908175 8.932343 3.350784 7.717408 8.207321 37 H 6.921477 9.124521 4.073547 5.635895 8.124812 38 H 8.109808 10.340677 5.835958 3.493170 9.151541 39 H 6.645482 8.712834 4.891961 3.494529 7.514755 40 H 5.142431 7.241757 2.525465 5.647407 6.240629 41 H 4.189421 4.576451 4.923845 10.699613 4.596020 42 H 7.124389 6.257634 8.281162 14.916465 7.132415 43 H 6.713679 6.095004 7.452702 14.704880 6.976503 44 H 3.262705 3.955251 4.086057 10.978989 4.118074 45 H 2.525007 4.187244 2.767009 9.223777 3.752447 46 H 5.647718 6.984982 2.990159 9.638254 6.683347 47 H 6.642694 7.932478 3.470413 10.546367 7.752711 48 H 6.086797 6.954801 4.179248 11.326966 6.993735 11 12 13 14 15 11 C 0.000000 12 C 2.523879 0.000000 13 C 3.392783 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900997 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214496 4.789566 4.817749 3.915583 4.672552 18 C 6.680887 4.387791 4.270169 3.670775 4.346704 19 C 10.393926 8.972061 8.928114 8.919972 9.263386 20 C 7.399986 5.369008 5.282848 4.933551 5.478301 21 C 8.386635 6.411894 6.528381 6.146315 6.769074 22 C 9.268723 7.492016 7.594976 7.344615 7.885198 23 C 9.275044 7.683407 7.629075 7.543388 7.934277 24 C 8.392697 6.839681 6.597962 6.599049 6.872940 25 C 7.414244 5.641177 5.342739 5.237073 5.562511 26 C 3.319157 2.518453 1.525002 2.538018 2.997947 27 C 3.751895 3.587976 2.534604 3.622777 3.664325 28 C 4.416127 4.729768 3.809702 4.770120 4.655320 29 C 4.715268 5.090069 4.354538 5.125932 5.093477 30 C 4.372321 4.400175 3.851719 4.424445 4.634194 31 C 3.676391 3.114030 2.564716 3.127937 3.614971 32 H 3.132196 4.460722 5.220264 6.637589 7.643311 33 H 1.081055 2.858751 3.601233 4.874320 5.925272 34 H 4.413542 2.665744 1.923670 2.470586 3.066013 35 H 4.906288 2.736235 2.168904 1.093369 2.154248 36 H 8.131673 5.747491 5.877043 4.951741 5.671674 37 H 8.625558 6.564930 6.820722 6.312901 7.046794 38 H 10.103854 8.352783 8.556536 8.275337 8.863582 39 H 8.645524 7.296843 6.939095 7.074747 7.214823 40 H 6.868783 5.155097 4.627084 4.613638 4.791245 41 H 4.046700 3.828659 2.726203 3.862671 3.817607 42 H 5.547965 6.138367 5.438428 6.176509 6.056792 43 H 5.013813 5.081042 4.701132 5.099703 5.346585 44 H 2.717334 1.091099 2.189648 2.811387 4.223509 45 H 3.299566 1.091280 2.177376 2.732846 4.178948 46 H 6.091041 4.227281 2.788534 2.170420 1.092464 47 H 6.849698 4.710597 3.515006 2.171285 1.092981 48 H 5.882890 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699282 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028544 2.502848 3.717706 1.403228 22 C 5.979266 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764113 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126852 8.529533 7.903410 11.853924 8.745429 29 C 6.579275 8.992561 8.553449 12.907453 9.546681 30 C 5.875430 8.224404 7.967953 12.731050 9.097490 31 C 4.534316 6.862769 6.616151 11.491816 7.770047 32 H 6.777137 7.955804 7.073272 8.927364 7.172767 33 H 5.731595 7.623526 7.225565 11.306784 8.092714 34 H 2.423631 4.173433 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333167 9.802865 5.702963 36 H 3.491732 1.080602 2.216019 6.607628 2.940729 37 H 4.829019 2.741452 2.729871 4.583060 2.163392 38 H 6.866427 5.069176 4.648109 2.675454 3.408065 39 H 6.187450 5.883544 4.634032 2.675957 3.408612 40 H 3.784440 4.035261 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269363 9.753092 6.897771 42 H 7.643365 10.059193 9.629702 13.924447 10.616715 43 H 6.521785 8.787395 8.671921 13.627367 9.876298 44 H 3.380034 5.139840 5.009022 9.885455 6.130869 45 H 2.556541 3.927163 3.540193 8.132909 4.485800 46 H 2.766993 4.796201 4.187643 8.573822 5.083994 47 H 2.690435 4.482108 4.395356 9.435816 5.582032 48 H 3.436360 5.706858 5.403215 10.241554 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036481 9.077456 9.031273 7.922560 6.712385 27 C 8.698283 9.605504 9.359302 8.137001 7.052969 28 C 10.081534 10.988732 10.717730 9.473250 8.413842 29 C 10.846832 11.853708 11.708771 10.518600 9.377761 30 C 10.332357 11.439383 11.457455 10.361838 9.131770 31 C 8.978990 10.110015 10.189889 9.146945 7.885046 32 H 7.948454 8.400359 8.132900 7.369504 6.859023 33 H 9.105696 10.072798 10.137517 9.239037 8.180493 34 H 5.103344 5.998944 5.846432 4.729967 3.535818 35 H 6.804418 8.074367 8.403207 7.546280 6.171287 36 H 2.932190 4.252796 5.275706 5.288978 4.291944 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247795 9.040387 8.663088 7.389021 6.406314 42 H 11.923902 12.919676 12.745667 11.534791 10.415944 43 H 11.065120 12.224345 12.325167 11.275105 10.012321 44 H 7.095371 8.254103 8.567411 7.791191 6.554820 45 H 5.426159 6.526820 6.825770 6.107346 4.917482 46 H 6.440749 7.428328 7.307563 6.150641 4.920073 47 H 6.779483 7.936258 8.091763 7.127059 5.814712 48 H 7.831979 8.935014 8.935037 7.822234 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446002 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627987 5.616692 6.436708 7.198465 7.208006 33 H 3.174153 3.707422 4.121296 4.109424 3.623701 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043985 5.002089 5.059845 4.106761 36 H 7.302190 8.312496 9.600775 10.033373 9.220648 37 H 8.340763 9.143982 10.514600 11.166471 10.527507 38 H 10.055780 10.629494 12.015086 12.850796 12.390361 39 H 8.144731 8.174146 9.455686 10.593218 10.578454 40 H 5.893488 6.117417 7.455293 8.467897 8.313834 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995524 4.059893 45 H 3.463033 4.490935 5.717383 6.142523 5.438010 46 H 3.324184 3.653431 4.731985 5.436510 5.219835 47 H 4.007343 4.726426 5.637059 5.957002 5.402464 48 H 2.666406 3.192192 3.926361 4.232191 3.842981 31 32 33 34 35 31 C 0.000000 32 H 6.472060 0.000000 33 H 3.117165 4.163173 0.000000 34 H 4.434974 5.040312 4.990433 0.000000 35 H 2.835357 7.123707 4.775684 3.474752 0.000000 36 H 7.860925 8.760480 8.544706 5.216190 5.207827 37 H 9.150421 8.403828 9.278513 5.631693 6.818151 38 H 11.044761 9.155417 10.910930 7.022429 8.942674 39 H 9.441217 7.423476 9.517779 5.019202 8.084082 40 H 7.126845 6.494715 7.597341 2.752221 5.630483 41 H 3.369651 5.280845 4.269603 3.172574 4.523807 42 H 3.390748 7.979722 4.876509 6.933496 6.066636 43 H 2.136503 7.996130 4.120423 6.556915 4.579108 44 H 2.813038 5.156231 2.674052 3.644861 2.556628 45 H 4.109386 4.602895 3.785357 2.558481 3.022899 46 H 4.246920 7.426667 6.270238 2.646017 3.063027 47 H 4.426126 8.601574 6.839896 3.874281 2.512201 48 H 3.062285 7.887495 5.749371 3.741841 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312216 0.000000 38 H 4.712216 2.456519 0.000000 39 H 6.302915 4.960174 4.306913 0.000000 40 H 4.764150 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804212 10.086102 7.324558 5.426000 42 H 11.096124 12.249522 13.922145 11.567799 9.485739 43 H 9.734639 11.177311 13.144233 11.543735 9.235791 44 H 6.030751 7.107330 9.061396 8.306302 6.113497 45 H 4.832547 5.528727 7.345110 6.678565 4.606647 46 H 5.807121 6.876367 8.453255 6.377335 4.041524 47 H 5.372216 6.965020 8.864979 7.545734 5.158397 48 H 6.703002 8.111954 9.924056 8.087245 5.702679 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482148 5.995938 4.538482 0.000000 45 H 4.566547 7.201886 6.089705 1.771813 0.000000 46 H 3.494517 6.390632 6.054385 4.766715 4.410453 47 H 4.896110 6.870050 5.981432 4.905123 4.824662 48 H 3.557311 5.128273 4.538815 4.413943 4.738971 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293475 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695158262 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000031 -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 3.89D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2213 1157. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000116 0.000000734 0.000000276 2 9 0.000000259 0.000001115 0.000000641 3 9 -0.000000454 0.000000369 -0.000000121 4 8 -0.000000153 0.000000024 -0.000000325 5 7 0.000000819 0.000000060 0.000000215 6 7 0.000000863 -0.000000665 0.000000312 7 7 0.000000787 -0.000000455 0.000000183 8 7 -0.000000363 0.000000151 -0.000000030 9 7 -0.000000449 -0.000002032 -0.000001174 10 6 0.000000856 -0.000000982 0.000000369 11 6 0.000000892 -0.000000053 0.000000542 12 6 0.000000517 0.000000020 0.000000371 13 6 0.000000122 0.000000475 0.000000142 14 6 -0.000000197 0.000000604 0.000000205 15 6 -0.000000610 0.000000760 -0.000000015 16 6 0.000000016 0.000000359 0.000000056 17 6 0.000000063 0.000000329 0.000000037 18 6 -0.000000098 -0.000000204 -0.000000029 19 6 -0.000000240 -0.000001800 -0.000000855 20 6 -0.000000204 -0.000000448 -0.000000281 21 6 -0.000000038 -0.000000644 -0.000000428 22 6 -0.000000056 -0.000001027 -0.000000548 23 6 -0.000000428 -0.000001234 -0.000000753 24 6 -0.000000520 -0.000001125 -0.000000874 25 6 -0.000000373 -0.000000751 -0.000000500 26 6 0.000000052 0.000000487 0.000000269 27 6 -0.000000210 0.000000358 0.000000008 28 6 -0.000000271 0.000000503 0.000000156 29 6 -0.000000102 0.000000926 0.000000313 30 6 0.000000096 0.000001098 0.000000482 31 6 0.000000139 0.000000930 0.000000470 32 1 0.000001054 -0.000001103 0.000000124 33 1 0.000000960 0.000000166 0.000000697 34 1 -0.000000234 -0.000000166 -0.000000009 35 1 -0.000000037 0.000000951 0.000000395 36 1 0.000000059 0.000000260 0.000000164 37 1 0.000000120 -0.000000437 -0.000000128 38 1 0.000000034 -0.000001176 -0.000000495 39 1 -0.000000615 -0.000001345 -0.000000926 40 1 -0.000000536 -0.000000625 -0.000000571 41 1 -0.000000324 0.000000063 -0.000000175 42 1 -0.000000146 0.000001040 0.000000380 43 1 0.000000193 0.000001388 0.000000729 44 1 0.000000648 0.000000455 0.000000547 45 1 0.000000523 0.000000087 0.000000388 46 1 -0.000000811 0.000000552 -0.000000252 47 1 -0.000000804 0.000001012 -0.000000026 48 1 -0.000000683 0.000000999 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000051 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 53 DE= 1.23D-11 DEPred=-2.68D-11 R=-4.58D-01 Trust test=-4.58D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00190 0.00265 0.00303 0.00399 0.00475 Eigenvalues --- 0.00801 0.00945 0.01217 0.01396 0.01625 Eigenvalues --- 0.01796 0.01914 0.02043 0.02068 0.02078 Eigenvalues --- 0.02129 0.02140 0.02169 0.02175 0.02184 Eigenvalues --- 0.02189 0.02202 0.02209 0.02221 0.02229 Eigenvalues --- 0.02236 0.02253 0.02265 0.02299 0.02398 Eigenvalues --- 0.02484 0.02496 0.03110 0.04620 0.04627 Eigenvalues --- 0.04902 0.05098 0.05425 0.05539 0.05581 Eigenvalues --- 0.05737 0.06000 0.06539 0.06704 0.07072 Eigenvalues --- 0.07419 0.08532 0.08556 0.09825 0.12588 Eigenvalues --- 0.14926 0.15539 0.15819 0.15883 0.15954 Eigenvalues --- 0.15996 0.15999 0.16001 0.16004 0.16013 Eigenvalues --- 0.16021 0.16100 0.16160 0.16858 0.18444 Eigenvalues --- 0.18864 0.19293 0.20694 0.22019 0.22121 Eigenvalues --- 0.22424 0.22926 0.23091 0.23348 0.23845 Eigenvalues --- 0.24034 0.24627 0.24727 0.24858 0.24967 Eigenvalues --- 0.25077 0.25129 0.25797 0.26005 0.26812 Eigenvalues --- 0.27418 0.29099 0.29391 0.29479 0.31062 Eigenvalues --- 0.32327 0.33498 0.34437 0.34491 0.34529 Eigenvalues --- 0.34606 0.34703 0.34815 0.35207 0.35333 Eigenvalues --- 0.35414 0.35461 0.35468 0.35492 0.35543 Eigenvalues --- 0.35690 0.35931 0.35964 0.36382 0.36777 Eigenvalues --- 0.39721 0.40265 0.40958 0.41768 0.42331 Eigenvalues --- 0.42878 0.44102 0.45366 0.45698 0.46557 Eigenvalues --- 0.46753 0.46815 0.47469 0.47555 0.47776 Eigenvalues --- 0.47988 0.48352 0.49214 0.51073 0.51651 Eigenvalues --- 0.52241 0.53634 0.54247 0.56044 0.59260 Eigenvalues --- 0.63027 0.67532 1.25909 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-3.82733624D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89800038D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 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0.01324 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.326487D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965469 7.979391 6.699118 2 9 0 -1.993587 10.817057 2.790057 3 9 0 2.391081 9.345648 -0.041699 4 8 0 1.083796 8.428312 4.480285 5 7 0 1.110953 11.214349 5.090829 6 7 0 2.125215 10.941052 5.939609 7 7 0 2.681775 12.650530 4.565858 8 7 0 -0.489283 7.380107 6.492277 9 7 0 3.766232 4.199923 11.972470 10 6 0 3.039711 11.827074 5.584910 11 6 0 1.460309 12.231185 4.281566 12 6 0 -0.109733 10.439016 5.114066 13 6 0 -0.053226 9.196319 4.182439 14 6 0 -1.352498 8.344417 4.379583 15 6 0 -1.369604 7.119273 3.455852 16 6 0 -1.475247 7.895611 5.810157 17 6 0 -2.183635 7.277657 8.054229 18 6 0 -0.864001 7.030442 7.772138 19 6 0 2.981161 4.681981 11.262305 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110537 6.363062 10.063674 22 6 0 0.820060 5.787233 10.912891 23 6 0 2.016352 5.273840 10.389999 24 6 0 2.265932 5.345781 9.012362 25 6 0 1.325521 5.921017 8.171985 26 6 0 0.071675 9.646019 2.730612 27 6 0 1.188210 9.284998 1.974456 28 6 0 1.302800 9.709727 0.659452 29 6 0 0.338855 10.493384 0.044094 30 6 0 -0.779689 10.860659 0.785680 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997086 11.884015 6.085697 33 1 0 0.802710 12.631584 3.522670 34 1 0 0.898809 7.980883 5.329979 35 1 0 -2.210899 8.979278 4.143883 36 1 0 -2.733829 7.070002 8.960798 37 1 0 -1.020619 6.776504 10.485655 38 1 0 0.630897 5.740007 11.979866 39 1 0 3.190898 4.948746 8.607952 40 1 0 1.514027 5.969855 7.105425 41 1 0 1.960924 8.672309 2.421531 42 1 0 0.461935 10.806431 -0.986570 43 1 0 -1.566283 11.471867 0.357105 44 1 0 -0.941654 11.087915 4.835976 45 1 0 -0.251921 10.115136 6.146430 46 1 0 -0.489820 6.497029 3.635494 47 1 0 -2.264909 6.519237 3.637491 48 1 0 -1.371359 7.427245 2.407450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927237 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795710 0.000000 5 N 5.446904 3.884527 5.610135 2.852281 0.000000 6 N 5.938296 5.186480 6.196131 3.086753 1.350499 7 N 7.632936 5.326734 5.677704 4.515306 2.192189 8 N 2.556056 5.270862 7.406260 2.760692 4.384771 9 N 9.349247 12.699554 13.141909 9.011524 10.178883 10 C 7.218609 5.845119 6.183601 4.073989 2.083184 11 C 6.596198 4.019173 5.280462 3.826630 1.345701 12 C 4.088689 3.015433 5.833647 2.422627 1.446290 13 C 4.036800 2.886264 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715557 3.808707 5.597532 2.963481 5.059245 16 C 1.737249 4.233737 7.162075 2.932752 4.268476 17 C 1.714649 6.346257 9.526209 4.977267 5.927360 18 C 2.543235 6.358895 8.775636 4.072377 5.347424 19 C 8.188894 11.583015 12.242486 7.976890 9.179141 20 C 3.982879 7.642661 9.472171 4.749098 6.060093 21 C 4.699298 8.734384 10.829242 6.071732 7.053809 22 C 6.073852 9.959728 11.624692 6.958684 7.964586 23 C 6.764698 10.225750 11.204479 6.763510 8.011904 24 C 6.297186 9.316406 9.899020 5.607063 7.152097 25 C 4.981851 7.997052 8.962596 4.469184 6.128534 26 C 5.267916 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035933 4.683779 29 C 7.843983 3.617370 2.352932 4.949672 5.156108 30 C 6.931673 2.343710 3.610207 4.799895 4.715286 31 C 5.611304 1.354449 4.068829 3.688062 3.682867 32 H 8.006219 6.920101 6.824040 4.796508 3.125377 33 H 6.777308 3.412991 5.101473 4.320132 2.136046 34 H 4.099658 4.781322 5.739719 0.977953 3.249231 35 H 2.845765 2.292924 6.231497 3.357343 4.114237 36 H 2.448640 7.257163 10.606046 6.041048 6.850885 37 H 4.423487 8.746140 11.360694 6.574306 7.303576 38 H 6.770154 10.822058 12.673473 7.979712 8.812361 39 H 7.122451 9.755196 9.735959 5.795247 7.480248 40 H 4.926379 7.377067 7.952772 3.622218 5.632565 41 H 6.561039 4.513747 2.589579 2.251079 3.782799 42 H 8.877447 4.504732 2.597744 5.994052 6.125552 43 H 7.374025 2.555508 4.510054 5.769469 5.444451 44 H 4.150910 2.316400 6.159086 3.361913 2.072228 45 H 3.497172 3.845950 6.772777 2.721316 2.044502 46 H 4.208566 4.651744 5.471377 2.630549 5.189757 47 H 3.463581 4.388965 6.572920 3.945718 5.962609 48 H 4.611341 3.467619 4.882065 3.365496 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452119 6.445467 0.000000 9 N 9.194083 11.289229 7.632529 0.000000 10 C 1.321798 1.358184 5.749141 9.975078 0.000000 11 C 2.203554 1.322365 5.676364 11.356428 2.087228 12 C 2.434862 3.603310 3.376454 10.049233 3.473816 13 C 3.298083 4.422535 2.970542 10.011834 4.295819 14 C 4.612015 5.903614 2.477601 10.051376 5.733516 15 C 5.743588 6.945544 3.172203 10.364950 6.792520 16 C 4.717499 6.437264 1.305051 8.894117 5.990992 17 C 6.038068 8.044172 2.306734 7.760539 7.353779 18 C 5.252280 7.378221 1.378667 6.862484 6.559772 19 C 8.260732 10.412963 6.486681 1.163207 9.126258 20 C 5.642883 7.882519 2.462903 5.393134 6.868958 21 C 6.554731 8.806546 3.732655 4.832391 7.735556 22 C 7.280028 9.531824 4.877854 3.510297 8.354275 23 C 7.206602 9.422258 5.089872 2.592218 8.190300 24 C 6.385034 8.561756 4.252119 3.510859 7.372470 25 C 5.551915 7.754349 2.871216 4.833520 6.671800 26 C 4.023904 4.382674 4.427093 11.345556 4.659749 27 C 4.398061 4.502545 5.182017 11.509321 4.788068 28 C 5.483847 5.080344 6.531503 12.822277 5.635615 29 C 6.176454 5.530723 7.208145 13.915484 6.306663 30 C 5.916748 5.429099 6.690577 13.790397 6.209217 31 C 4.909437 4.874147 5.366030 12.572106 5.435011 32 H 2.101052 2.151162 6.370086 9.682595 1.081941 33 H 3.232416 2.149299 6.169751 12.299370 3.147101 34 H 3.261644 5.056525 1.907529 8.163361 4.409267 35 H 5.086755 6.131428 3.322087 10.947835 6.144543 36 H 6.908178 8.932332 3.350784 7.717403 8.207321 37 H 6.921435 9.124467 4.073539 5.635896 8.124767 38 H 8.109781 10.340645 5.835954 3.493170 9.151515 39 H 6.645559 8.712933 4.891965 3.494528 7.514854 40 H 5.142516 7.241854 2.525473 5.647407 6.240728 41 H 4.189399 4.576462 4.923847 10.699617 4.596008 42 H 7.124365 6.257623 8.281163 14.916468 7.132390 43 H 6.713664 6.094985 7.452702 14.704883 6.976482 44 H 3.262708 3.955246 4.086051 10.978987 4.118073 45 H 2.525013 4.187243 2.767008 9.223775 3.752450 46 H 5.647715 6.984995 2.990156 9.638248 6.683351 47 H 6.642694 7.932484 3.470410 10.546362 7.752713 48 H 6.086790 6.954805 4.179245 11.326961 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392791 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901005 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969526 2.522588 1.504339 2.481252 17 C 7.214482 4.789553 4.817745 3.915583 4.672558 18 C 6.680886 4.387783 4.270166 3.670775 4.346705 19 C 10.393949 8.972063 8.928116 8.919972 9.263382 20 C 7.399993 5.369003 5.282847 4.933551 5.478300 21 C 8.386609 6.411866 6.528366 6.146311 6.769078 22 C 9.268706 7.491994 7.594965 7.344611 7.885201 23 C 9.275062 7.683407 7.629076 7.543387 7.934274 24 C 8.392749 6.839702 6.597976 6.599052 6.872931 25 C 7.414294 5.641200 5.342755 5.237077 5.562502 26 C 3.319163 2.518453 1.525002 2.538019 2.997950 27 C 3.751908 3.587975 2.534604 3.622778 3.664329 28 C 4.416137 4.729767 3.809702 4.770121 4.655325 29 C 4.715271 5.090069 4.354538 5.125934 5.093481 30 C 4.372316 4.400176 3.851719 4.424446 4.634198 31 C 3.676386 3.114031 2.564716 3.127938 3.614974 32 H 3.132196 4.460723 5.220261 6.637591 7.643311 33 H 1.081055 2.858750 3.601246 4.874323 5.925284 34 H 4.413561 2.665744 1.923669 2.470586 3.066010 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131655 5.747476 5.877038 4.951741 5.671681 37 H 8.625501 6.564882 6.820695 6.312892 7.046801 38 H 10.103818 8.352749 8.556517 8.275331 8.863587 39 H 8.645604 7.296880 6.939120 7.074753 7.214810 40 H 6.868866 5.155143 4.627116 4.613646 4.791229 41 H 4.046720 3.828657 2.726203 3.862673 3.817611 42 H 5.547966 6.138368 5.438428 6.176510 6.056796 43 H 5.013803 5.081043 4.701132 5.099704 5.346587 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177376 2.732849 4.178950 46 H 6.091055 4.227280 2.788535 2.170420 1.092464 47 H 6.849703 4.710597 3.515007 2.171285 1.092981 48 H 5.882898 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424894 23 C 6.327709 5.206821 4.270279 1.429011 2.800917 24 C 5.545464 4.944573 3.764667 2.452433 2.425319 25 C 4.161918 3.764109 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290605 6.763101 27 C 4.872064 7.236187 6.550398 10.519818 7.365668 28 C 6.126853 8.529532 7.903410 11.853928 8.745429 29 C 6.579276 8.992559 8.553449 12.907456 9.546682 30 C 5.875430 8.224401 7.967952 12.731053 9.097489 31 C 4.534315 6.862765 6.616149 11.491818 7.770046 32 H 6.777147 7.955813 7.073289 8.927410 7.172793 33 H 5.731591 7.623505 7.225559 11.306803 8.092716 34 H 2.423631 4.173431 3.158319 7.100101 3.772272 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829013 2.741458 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187453 5.883539 4.634031 2.675956 3.408612 40 H 3.784444 4.035255 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753096 6.897772 42 H 7.643366 10.059191 9.629702 13.924450 10.616715 43 H 6.521785 8.787391 8.671919 13.627369 9.876297 44 H 3.380023 5.139819 5.009008 9.885452 6.130858 45 H 2.556540 3.927149 3.540184 8.132906 4.485792 46 H 2.766994 4.796207 4.187644 8.573817 5.083993 47 H 2.690436 4.482118 4.395359 9.435812 5.582033 48 H 3.436360 5.706863 5.403216 10.241550 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036468 9.077445 9.031275 7.922574 6.712400 27 C 8.698271 9.605495 9.359304 8.137016 7.052985 28 C 10.081522 10.988722 10.717732 9.473264 8.413857 29 C 10.846820 11.853698 11.708773 10.518615 9.377775 30 C 10.332343 11.439373 11.457457 10.361851 9.131784 31 C 8.978976 10.110004 10.189890 9.146959 7.885060 32 H 7.948446 8.400360 8.132941 7.369583 6.859096 33 H 9.105665 10.072776 10.137531 9.239083 8.180537 34 H 5.103332 5.998935 5.846434 4.729982 3.535836 35 H 6.804413 8.074363 8.403206 7.546284 6.171291 36 H 2.932195 4.252799 5.275702 5.288970 4.291936 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875421 3.411257 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247783 9.040378 8.663091 7.389037 6.406331 42 H 11.923890 12.919666 12.745669 11.534805 10.415958 43 H 11.065107 12.224334 12.325168 11.275117 10.012334 44 H 7.095338 8.254076 8.567405 7.791207 6.554836 45 H 5.426127 6.526794 6.825766 6.107363 4.917502 46 H 6.440753 7.428331 7.307559 6.150629 4.920062 47 H 6.779495 7.936266 8.091759 7.127044 5.814697 48 H 7.831981 8.935015 8.935033 7.822227 6.540012 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627972 5.616670 6.436678 7.198435 7.207982 33 H 3.174172 3.707455 4.121329 4.109447 3.623710 34 H 3.195862 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059845 4.106761 36 H 7.302187 8.312495 9.600774 10.033371 9.220645 37 H 8.340738 9.143958 10.514577 11.166448 10.527482 38 H 10.055762 10.629477 12.015069 12.850779 12.390344 39 H 8.144756 8.174173 9.455712 10.593244 10.578478 40 H 5.893518 6.117448 7.455322 8.467924 8.313860 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995529 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324188 3.653437 4.731991 5.436516 5.219840 47 H 4.007345 4.726430 5.637064 5.957007 5.402467 48 H 2.666409 3.192196 3.926365 4.232196 3.842986 31 32 33 34 35 31 C 0.000000 32 H 6.472043 0.000000 33 H 3.117170 4.163172 0.000000 34 H 4.434974 5.040324 4.990453 0.000000 35 H 2.835357 7.123708 4.775677 3.474752 0.000000 36 H 7.860921 8.760487 8.544679 5.216188 5.207826 37 H 9.150395 8.403788 9.278451 5.631672 6.818141 38 H 11.044743 9.155397 10.910890 7.022414 8.942667 39 H 9.441241 7.423588 9.517854 5.019226 8.084090 40 H 7.126871 6.494821 7.597417 2.752260 5.630492 41 H 3.369651 5.280826 4.269640 3.172574 4.523808 42 H 3.390748 7.979689 4.876531 6.933496 6.066637 43 H 2.136503 7.996106 4.120422 6.556914 4.579107 44 H 2.813042 5.156232 2.674041 3.644858 2.556624 45 H 4.109389 4.602899 3.785351 2.558478 3.022906 46 H 4.246923 7.426670 6.270257 2.646014 3.063027 47 H 4.426129 8.601577 6.839902 3.874279 2.512201 48 H 3.062288 7.887489 5.749386 3.741838 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312233 0.000000 38 H 4.712222 2.456521 0.000000 39 H 6.302905 4.960175 4.306913 0.000000 40 H 4.764139 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804190 10.086086 7.324586 5.426033 42 H 11.096122 12.249498 13.922128 11.567824 9.485765 43 H 9.734635 11.177285 13.144215 11.543758 9.235815 44 H 6.030727 7.107276 9.061357 8.306334 6.113535 45 H 4.832533 5.528673 7.345072 6.678598 4.606690 46 H 5.807128 6.876376 8.453261 6.377319 4.041502 47 H 5.372227 6.965041 8.864993 7.545711 5.158367 48 H 6.703008 8.111959 9.924059 8.087235 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538488 0.000000 45 H 4.566542 7.201887 6.089709 1.771813 0.000000 46 H 3.494523 6.390638 6.054389 4.766712 4.410452 47 H 4.896115 6.870054 5.981434 4.905119 4.824664 48 H 3.557315 5.128277 4.538819 4.413943 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692792770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.22D-15 for 709. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3047. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2213 1157. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000664 0.000000392 2 9 0.000000374 0.000001074 0.000000673 3 9 -0.000000406 0.000000334 -0.000000131 4 8 -0.000000080 -0.000000120 -0.000000090 5 7 0.000000517 -0.000000318 0.000000453 6 7 0.000000728 -0.000000492 0.000000173 7 7 0.000001272 -0.000000573 0.000000546 8 7 -0.000000130 0.000000015 -0.000000227 9 7 -0.000000431 -0.000002047 -0.000001158 10 6 0.000000938 -0.000000631 0.000000090 11 6 0.000000930 -0.000000151 0.000000508 12 6 0.000000514 0.000000208 0.000000330 13 6 -0.000000015 0.000000337 0.000000167 14 6 -0.000000189 0.000000590 0.000000166 15 6 -0.000000653 0.000000877 -0.000000014 16 6 -0.000000171 0.000000518 0.000000146 17 6 -0.000000141 0.000000279 0.000000075 18 6 -0.000000159 0.000000012 -0.000000023 19 6 -0.000000391 -0.000001672 -0.000000994 20 6 -0.000000174 -0.000000498 -0.000000366 21 6 -0.000000070 -0.000000647 -0.000000277 22 6 -0.000000093 -0.000001085 -0.000000521 23 6 -0.000000254 -0.000001339 -0.000000716 24 6 -0.000000434 -0.000001126 -0.000000710 25 6 -0.000000415 -0.000000703 -0.000000591 26 6 -0.000000056 0.000000547 0.000000189 27 6 -0.000000178 0.000000322 0.000000016 28 6 -0.000000311 0.000000573 0.000000070 29 6 -0.000000078 0.000000894 0.000000323 30 6 0.000000087 0.000001082 0.000000572 31 6 0.000000047 0.000000930 0.000000461 32 1 0.000000960 -0.000001140 0.000000095 33 1 0.000000863 0.000000235 0.000000573 34 1 -0.000000152 -0.000000154 -0.000000127 35 1 -0.000000022 0.000000950 0.000000376 36 1 0.000000005 0.000000262 0.000000108 37 1 0.000000127 -0.000000490 -0.000000123 38 1 0.000000002 -0.000001184 -0.000000503 39 1 -0.000000608 -0.000001311 -0.000000956 40 1 -0.000000495 -0.000000593 -0.000000577 41 1 -0.000000339 0.000000056 -0.000000166 42 1 -0.000000148 0.000001047 0.000000367 43 1 0.000000203 0.000001388 0.000000724 44 1 0.000000632 0.000000482 0.000000600 45 1 0.000000524 0.000000044 0.000000331 46 1 -0.000000768 0.000000534 -0.000000232 47 1 -0.000000768 0.000001037 -0.000000024 48 1 -0.000000674 0.000000984 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002047 RMS 0.000000606 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 0.000000041 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 54 DE= 1.50D-11 DEPred=-1.33D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00191 0.00256 0.00307 0.00400 0.00501 Eigenvalues --- 0.00797 0.00940 0.01199 0.01407 0.01623 Eigenvalues --- 0.01797 0.01914 0.02041 0.02068 0.02078 Eigenvalues --- 0.02129 0.02139 0.02169 0.02175 0.02184 Eigenvalues --- 0.02189 0.02202 0.02209 0.02222 0.02229 Eigenvalues --- 0.02236 0.02253 0.02265 0.02299 0.02397 Eigenvalues --- 0.02484 0.02496 0.03103 0.04614 0.04629 Eigenvalues --- 0.04871 0.05094 0.05434 0.05539 0.05579 Eigenvalues --- 0.05757 0.05989 0.06534 0.06706 0.07078 Eigenvalues --- 0.07418 0.08534 0.08560 0.09817 0.12590 Eigenvalues --- 0.14938 0.15535 0.15810 0.15869 0.15953 Eigenvalues --- 0.15996 0.15999 0.16001 0.16004 0.16013 Eigenvalues --- 0.16021 0.16100 0.16163 0.16871 0.18378 Eigenvalues --- 0.18838 0.19300 0.20628 0.22011 0.22084 Eigenvalues --- 0.22370 0.22922 0.23071 0.23362 0.23857 Eigenvalues --- 0.24034 0.24609 0.24726 0.24855 0.24969 Eigenvalues --- 0.25077 0.25135 0.25802 0.26018 0.26771 Eigenvalues --- 0.27406 0.29136 0.29389 0.29472 0.31076 Eigenvalues --- 0.32338 0.33504 0.34420 0.34486 0.34526 Eigenvalues --- 0.34590 0.34703 0.34814 0.35214 0.35332 Eigenvalues --- 0.35414 0.35459 0.35468 0.35492 0.35548 Eigenvalues --- 0.35689 0.35956 0.35965 0.36384 0.36776 Eigenvalues --- 0.39716 0.40252 0.40914 0.41763 0.42328 Eigenvalues --- 0.42863 0.44070 0.45365 0.45694 0.46563 Eigenvalues --- 0.46707 0.46814 0.47449 0.47559 0.47770 Eigenvalues --- 0.47986 0.48384 0.49203 0.51035 0.51619 Eigenvalues --- 0.52198 0.53634 0.54230 0.56059 0.59234 Eigenvalues --- 0.63085 0.67505 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.85848129D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91411233D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91734 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 -0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 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-0.00228 D11 -3.13235 -0.00000 0.00000 -0.00000 -0.00000 -3.13235 D12 -3.11433 0.00000 0.00000 0.00000 0.00000 -3.11433 D13 0.03879 0.00000 0.00000 0.00000 0.00000 0.03879 D14 -1.55500 -0.00000 0.00000 -0.00001 -0.00001 -1.55501 D15 2.58201 -0.00000 0.00000 -0.00001 -0.00001 2.58200 D16 0.54352 -0.00000 0.00000 -0.00001 -0.00001 0.54350 D17 1.55413 -0.00000 0.00000 -0.00002 -0.00002 1.55411 D18 -0.59205 -0.00000 0.00000 -0.00002 -0.00002 -0.59207 D19 -2.63055 -0.00000 0.00000 -0.00002 -0.00002 -2.63056 D20 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D21 3.13369 0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D23 -3.13485 0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00194 -0.00000 0.00000 0.00000 0.00000 0.00194 D25 3.13150 0.00000 0.00000 0.00000 0.00000 3.13150 D26 -0.00847 0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12396 D28 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D29 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0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000025 0.000004 NO Predicted change in Energy=-1.142999D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979385 6.699118 2 9 0 -1.993587 10.817064 2.790059 3 9 0 2.391069 9.345635 -0.041706 4 8 0 1.083792 8.428313 4.480284 5 7 0 1.110961 11.214344 5.090830 6 7 0 2.125211 10.941049 5.939625 7 7 0 2.681805 12.650501 4.565856 8 7 0 -0.489285 7.380115 6.492280 9 7 0 3.766242 4.199941 11.972470 10 6 0 3.039721 11.827056 5.584924 11 6 0 1.460338 12.231164 4.281556 12 6 0 -0.109731 10.439021 5.114063 13 6 0 -0.053229 9.196322 4.182438 14 6 0 -1.352502 8.344424 4.379586 15 6 0 -1.369614 7.119281 3.455855 16 6 0 -1.475250 7.895617 5.810160 17 6 0 -2.183640 7.277649 8.054227 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681996 11.262305 20 6 0 0.123672 6.433773 8.681939 21 6 0 -0.110555 6.363025 10.063670 22 6 0 0.820044 5.787200 10.912886 23 6 0 2.016357 5.273850 10.389999 24 6 0 2.265954 5.345830 9.012367 25 6 0 1.325540 5.921062 8.171991 26 6 0 0.071670 9.646019 2.730610 27 6 0 1.188202 9.284992 1.974452 28 6 0 1.302791 9.709719 0.659447 29 6 0 0.338847 10.493378 0.044091 30 6 0 -0.779694 10.860659 0.785679 31 6 0 -0.892157 10.436135 2.099932 32 1 0 3.997090 11.883993 6.085720 33 1 0 0.802752 12.631560 3.522646 34 1 0 0.898806 7.980887 5.329979 35 1 0 -2.210902 8.979288 4.143889 36 1 0 -2.733836 7.069990 8.960794 37 1 0 -1.020654 6.776432 10.485648 38 1 0 0.630866 5.739943 11.979857 39 1 0 3.190936 4.948829 8.607961 40 1 0 1.514061 5.969929 7.105435 41 1 0 1.960914 8.672301 2.421526 42 1 0 0.461926 10.806423 -0.986574 43 1 0 -1.566287 11.471870 0.357104 44 1 0 -0.941647 11.087927 4.835970 45 1 0 -0.251925 10.115144 6.146428 46 1 0 -0.489831 6.497035 3.635494 47 1 0 -2.264920 6.519247 3.637496 48 1 0 -1.371371 7.427253 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927244 0.000000 3 F 8.717677 5.423025 0.000000 4 O 4.639108 4.246558 4.795711 0.000000 5 N 5.446915 3.884533 5.610140 2.852275 0.000000 6 N 5.938296 5.186486 6.196156 3.086757 1.350499 7 N 7.632948 5.326747 5.677701 4.515289 2.192189 8 N 2.556056 5.270861 7.406258 2.760691 4.384765 9 N 9.349248 12.699551 13.141905 9.011520 10.178867 10 C 7.218613 5.845129 6.183620 4.073983 2.083185 11 C 6.596215 4.019184 5.280448 3.826612 1.345701 12 C 4.088702 3.015431 5.833648 2.422627 1.446290 13 C 4.036804 2.886263 4.882651 1.404054 2.500585 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715550 3.808705 5.597528 2.963482 5.059243 16 C 1.737248 4.233738 7.162074 2.932752 4.268475 17 C 1.714648 6.346263 9.526209 4.977269 5.927368 18 C 2.543235 6.358898 8.775635 4.072377 5.347424 19 C 8.188895 11.583013 12.242483 7.976887 9.179126 20 C 3.982879 7.642662 9.472170 4.749097 6.060089 21 C 4.699297 8.734397 10.829252 6.071744 7.053832 22 C 6.073851 9.959738 11.624701 6.958693 7.964602 23 C 6.764699 10.225749 11.204476 6.763508 8.011892 24 C 6.297188 9.316394 9.899006 5.607047 7.152057 25 C 4.981853 7.997039 8.962581 4.469166 6.128494 26 C 5.267919 2.374904 3.627062 2.359779 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666085 28 C 7.595378 4.078214 1.344813 4.035933 4.683785 29 C 7.843985 3.617370 2.352932 4.949672 5.156115 30 C 6.931677 2.343710 3.610208 4.799896 4.715293 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920111 6.824069 4.796505 3.125377 33 H 6.777332 3.413003 5.101437 4.320109 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231496 3.357343 4.114238 36 H 2.448639 7.257169 10.606046 6.041051 6.850895 37 H 4.423486 8.746165 11.360714 6.574329 7.303623 38 H 6.770153 10.822075 12.673488 7.979728 8.812392 39 H 7.122453 9.755175 9.735934 5.795220 7.480187 40 H 4.926382 7.377044 7.952744 3.622181 5.632496 41 H 6.561039 4.513746 2.589579 2.251080 3.782801 42 H 8.877448 4.504732 2.597744 5.994053 6.125560 43 H 7.374030 2.555509 4.510054 5.769469 5.444459 44 H 4.150931 2.316397 6.159082 3.361913 2.072229 45 H 3.497182 3.845944 6.772780 2.721318 2.044502 46 H 4.208559 4.651741 5.471371 2.630550 5.189754 47 H 3.463570 4.388964 6.572916 3.945719 5.962608 48 H 4.611335 3.467616 4.882061 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452107 6.445454 0.000000 9 N 9.194059 11.289193 7.632529 0.000000 10 C 1.321798 1.358184 5.749126 9.975041 0.000000 11 C 2.203554 1.322366 5.676355 11.356403 2.087228 12 C 2.434862 3.603311 3.376455 10.049230 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295820 14 C 4.612014 5.903611 2.477602 10.051376 5.733514 15 C 5.743590 6.945538 3.172206 10.364955 6.792519 16 C 4.717493 6.437261 1.305051 8.894117 5.990986 17 C 6.038066 8.044180 2.306734 7.760541 7.353778 18 C 5.252271 7.378216 1.378668 6.862484 6.559762 19 C 8.260709 10.412930 6.486681 1.163207 9.126224 20 C 5.642870 7.882506 2.462903 5.393135 6.868941 21 C 6.554746 8.806565 3.732658 4.832391 7.735570 22 C 7.280038 9.531834 4.877857 3.510297 8.354281 23 C 7.206581 9.422231 5.089873 2.592218 8.190270 24 C 6.384984 8.561694 4.252117 3.510859 7.372406 25 C 5.551865 7.754290 2.871212 4.833520 6.671739 26 C 4.023917 4.382675 4.427092 11.345553 4.659759 27 C 4.398080 4.502541 5.182015 11.509318 4.788081 28 C 5.483869 5.080345 6.531502 12.822274 5.635633 29 C 6.176474 5.530731 7.208145 13.915481 6.306683 30 C 5.916764 5.429111 6.690576 13.790394 6.209235 31 C 4.909449 4.874156 5.366030 12.572103 5.435024 32 H 2.101052 2.151162 6.370068 9.682549 1.081941 33 H 3.232416 2.149299 6.169745 12.299349 3.147101 34 H 3.261640 5.056507 1.907528 8.163358 4.409255 35 H 5.086753 6.131431 3.322087 10.947835 6.144543 36 H 6.908176 8.932343 3.350784 7.717407 8.207322 37 H 6.921476 9.124518 4.073546 5.635895 8.124810 38 H 8.109807 10.340676 5.835958 3.493170 9.151541 39 H 6.645486 8.712840 4.891961 3.494529 7.514761 40 H 5.142436 7.241762 2.525466 5.647407 6.240635 41 H 4.189419 4.576451 4.923845 10.699614 4.596018 42 H 7.124386 6.257633 8.281162 14.916465 7.132412 43 H 6.713678 6.095002 7.452702 14.704881 6.976500 44 H 3.262705 3.955250 4.086056 10.978988 4.118074 45 H 2.525007 4.187244 2.767008 9.223777 3.752447 46 H 5.647718 6.984983 2.990160 9.638255 6.683347 47 H 6.642694 7.932479 3.470413 10.546368 7.752711 48 H 6.086796 6.954801 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523879 0.000000 13 C 3.392783 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900997 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214495 4.789565 4.817749 3.915583 4.672553 18 C 6.680887 4.387790 4.270168 3.670775 4.346704 19 C 10.393927 8.972061 8.928114 8.919972 9.263386 20 C 7.399987 5.369007 5.282848 4.933551 5.478301 21 C 8.386633 6.411892 6.528380 6.146315 6.769075 22 C 9.268722 7.492014 7.594976 7.344615 7.885199 23 C 9.275045 7.683407 7.629075 7.543388 7.934278 24 C 8.392700 6.839682 6.597963 6.599049 6.872940 25 C 7.414247 5.641178 5.342740 5.237073 5.562511 26 C 3.319158 2.518453 1.525002 2.538018 2.997947 27 C 3.751895 3.587976 2.534604 3.622777 3.664326 28 C 4.416127 4.729768 3.809702 4.770120 4.655321 29 C 4.715268 5.090069 4.354538 5.125933 5.093477 30 C 4.372320 4.400175 3.851719 4.424445 4.634194 31 C 3.676390 3.114030 2.564716 3.127938 3.614971 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601234 4.874320 5.925273 34 H 4.413544 2.665744 1.923670 2.470586 3.066013 35 H 4.906288 2.736235 2.168904 1.093369 2.154248 36 H 8.131672 5.747490 5.877042 4.951741 5.671674 37 H 8.625554 6.564927 6.820721 6.312901 7.046794 38 H 10.103852 8.352781 8.556534 8.275336 8.863583 39 H 8.645528 7.296844 6.939096 7.074747 7.214823 40 H 6.868788 5.155099 4.627085 4.613639 4.791244 41 H 4.046702 3.828659 2.726203 3.862672 3.817608 42 H 5.547964 6.138367 5.438428 6.176509 6.056792 43 H 5.013812 5.081042 4.701132 5.099704 5.346585 44 H 2.717333 1.091099 2.189648 2.811386 4.223509 45 H 3.299566 1.091280 2.177376 2.732846 4.178948 46 H 6.091042 4.227280 2.788534 2.170420 1.092464 47 H 6.849698 4.710597 3.515006 2.171285 1.092981 48 H 5.882891 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699282 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028544 2.502848 3.717706 1.403228 22 C 5.979266 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764113 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126852 8.529533 7.903410 11.853925 8.745429 29 C 6.579276 8.992561 8.553450 12.907453 9.546682 30 C 5.875430 8.224404 7.967953 12.731050 9.097490 31 C 4.534316 6.862769 6.616151 11.491816 7.770047 32 H 6.777138 7.955806 7.073274 8.927367 7.172770 33 H 5.731594 7.623524 7.225564 11.306785 8.092714 34 H 2.423631 4.173433 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829019 2.741452 2.729871 4.583060 2.163391 38 H 6.866427 5.069176 4.648109 2.675454 3.408065 39 H 6.187450 5.883544 4.634032 2.675957 3.408612 40 H 3.784441 4.035261 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269363 9.753093 6.897771 42 H 7.643366 10.059193 9.629702 13.924447 10.616715 43 H 6.521785 8.787395 8.671921 13.627367 9.876298 44 H 3.380033 5.139839 5.009021 9.885454 6.130867 45 H 2.556541 3.927162 3.540192 8.132908 4.485799 46 H 2.766994 4.796202 4.187643 8.573823 5.083994 47 H 2.690435 4.482109 4.395356 9.435817 5.582033 48 H 3.436360 5.706858 5.403215 10.241555 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036481 9.077455 9.031273 7.922561 6.712386 27 C 8.698282 9.605504 9.359302 8.137002 7.052970 28 C 10.081533 10.988731 10.717730 9.473250 8.413843 29 C 10.846832 11.853708 11.708771 10.518601 9.377761 30 C 10.332356 11.439383 11.457455 10.361839 9.131771 31 C 8.978989 10.110015 10.189889 9.146946 7.885047 32 H 7.948455 8.400360 8.132903 7.369509 6.859028 33 H 9.105694 10.072796 10.137518 9.239040 8.180495 34 H 5.103344 5.998943 5.846432 4.729968 3.535819 35 H 6.804418 8.074367 8.403207 7.546280 6.171287 36 H 2.932190 4.252796 5.275706 5.288978 4.291944 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247794 9.040387 8.663088 7.389022 6.406315 42 H 11.923901 12.919676 12.745667 11.534792 10.415945 43 H 11.065119 12.224344 12.325167 11.275105 10.012322 44 H 7.095369 8.254100 8.567409 7.791191 6.554820 45 H 5.426156 6.526818 6.825769 6.107346 4.917482 46 H 6.440750 7.428329 7.307564 6.150641 4.920073 47 H 6.779484 7.936259 8.091763 7.127059 5.814712 48 H 7.831980 8.935014 8.935037 7.822234 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627985 5.616689 6.436704 7.198461 7.208004 33 H 3.174154 3.707425 4.121299 4.109426 3.623702 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059845 4.106761 36 H 7.302190 8.312496 9.600775 10.033373 9.220648 37 H 8.340762 9.143980 10.514599 11.166470 10.527505 38 H 10.055779 10.629493 12.015085 12.850795 12.390360 39 H 8.144732 8.174148 9.455688 10.593220 10.578456 40 H 5.893489 6.117419 7.455294 8.467898 8.313835 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995524 4.059893 45 H 3.463033 4.490935 5.717382 6.142523 5.438010 46 H 3.324184 3.653431 4.731985 5.436510 5.219835 47 H 4.007343 4.726427 5.637060 5.957003 5.402464 48 H 2.666406 3.192193 3.926362 4.232192 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472058 0.000000 33 H 3.117165 4.163172 0.000000 34 H 4.434974 5.040312 4.990435 0.000000 35 H 2.835357 7.123707 4.775683 3.474752 0.000000 36 H 7.860925 8.760482 8.544704 5.216190 5.207827 37 H 9.150419 8.403827 9.278509 5.631692 6.818151 38 H 11.044760 9.155417 10.910928 7.022428 8.942673 39 H 9.441219 7.423482 9.517784 5.019203 8.084083 40 H 7.126846 6.494721 7.597346 2.752223 5.630484 41 H 3.369651 5.280843 4.269606 3.172574 4.523807 42 H 3.390748 7.979718 4.876511 6.933496 6.066637 43 H 2.136503 7.996127 4.120423 6.556915 4.579108 44 H 2.813038 5.156231 2.674051 3.644860 2.556627 45 H 4.109386 4.602895 3.785356 2.558481 3.022900 46 H 4.246920 7.426668 6.270240 2.646018 3.063027 47 H 4.426127 8.601574 6.839896 3.874281 2.512201 48 H 3.062285 7.887494 5.749372 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312217 0.000000 38 H 4.712216 2.456520 0.000000 39 H 6.302915 4.960174 4.306913 0.000000 40 H 4.764149 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804211 10.086101 7.324559 5.426002 42 H 11.096124 12.249521 13.922144 11.567800 9.485740 43 H 9.734639 11.177309 13.144232 11.543737 9.235792 44 H 6.030749 7.107327 9.061393 8.306303 6.113499 45 H 4.832547 5.528723 7.345107 6.678566 4.606648 46 H 5.807121 6.876369 8.453256 6.377335 4.041523 47 H 5.372216 6.965022 8.864980 7.545733 5.158396 48 H 6.703002 8.111955 9.924056 8.087245 5.702679 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995938 4.538483 0.000000 45 H 4.566546 7.201886 6.089706 1.771813 0.000000 46 H 3.494518 6.390632 6.054385 4.766714 4.410454 47 H 4.896111 6.870050 5.981432 4.905123 4.824662 48 H 3.557312 5.128273 4.538815 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293475 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1694949020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000021 -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 730. 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 3.55D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3119 1485. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000081 0.000000731 0.000000285 2 9 0.000000271 0.000001108 0.000000653 3 9 -0.000000455 0.000000364 -0.000000114 4 8 -0.000000152 0.000000016 -0.000000266 5 7 0.000000806 0.000000032 0.000000218 6 7 0.000000843 -0.000000682 0.000000325 7 7 0.000000796 -0.000000497 0.000000240 8 7 -0.000000285 0.000000127 -0.000000036 9 7 -0.000000430 -0.000002043 -0.000001157 10 6 0.000000878 -0.000000910 0.000000312 11 6 0.000000910 -0.000000026 0.000000503 12 6 0.000000493 0.000000065 0.000000370 13 6 0.000000094 0.000000416 0.000000154 14 6 -0.000000183 0.000000621 0.000000195 15 6 -0.000000621 0.000000771 -0.000000022 16 6 -0.000000056 0.000000380 0.000000082 17 6 0.000000043 0.000000315 0.000000046 18 6 -0.000000120 -0.000000167 -0.000000058 19 6 -0.000000298 -0.000001762 -0.000000905 20 6 -0.000000200 -0.000000455 -0.000000303 21 6 -0.000000030 -0.000000650 -0.000000378 22 6 -0.000000062 -0.000001037 -0.000000544 23 6 -0.000000399 -0.000001247 -0.000000762 24 6 -0.000000504 -0.000001128 -0.000000830 25 6 -0.000000367 -0.000000755 -0.000000510 26 6 0.000000031 0.000000503 0.000000264 27 6 -0.000000207 0.000000354 0.000000012 28 6 -0.000000258 0.000000514 0.000000126 29 6 -0.000000107 0.000000919 0.000000323 30 6 0.000000096 0.000001098 0.000000489 31 6 0.000000139 0.000000923 0.000000468 32 1 0.000001057 -0.000001116 0.000000138 33 1 0.000000951 0.000000164 0.000000692 34 1 -0.000000220 -0.000000158 -0.000000056 35 1 -0.000000039 0.000000944 0.000000392 36 1 0.000000045 0.000000264 0.000000155 37 1 0.000000118 -0.000000443 -0.000000126 38 1 0.000000029 -0.000001174 -0.000000502 39 1 -0.000000620 -0.000001340 -0.000000933 40 1 -0.000000529 -0.000000622 -0.000000572 41 1 -0.000000326 0.000000060 -0.000000173 42 1 -0.000000146 0.000001042 0.000000376 43 1 0.000000196 0.000001387 0.000000729 44 1 0.000000648 0.000000456 0.000000561 45 1 0.000000529 0.000000074 0.000000373 46 1 -0.000000802 0.000000547 -0.000000247 47 1 -0.000000796 0.000001019 -0.000000023 48 1 -0.000000681 0.000000997 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 RMS 0.000000607 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 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= -4.23D-11 DEPred=-1.14D-11 R= 3.70D+00 Trust test= 3.70D+00 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00190 0.00264 0.00304 0.00399 0.00478 Eigenvalues --- 0.00801 0.00944 0.01216 0.01399 0.01625 Eigenvalues --- 0.01796 0.01915 0.02042 0.02068 0.02078 Eigenvalues --- 0.02129 0.02140 0.02169 0.02175 0.02185 Eigenvalues --- 0.02189 0.02202 0.02209 0.02222 0.02229 Eigenvalues --- 0.02236 0.02253 0.02265 0.02299 0.02398 Eigenvalues --- 0.02484 0.02495 0.03110 0.04622 0.04627 Eigenvalues --- 0.04898 0.05099 0.05429 0.05539 0.05581 Eigenvalues --- 0.05740 0.05999 0.06543 0.06708 0.07075 Eigenvalues --- 0.07416 0.08532 0.08557 0.09830 0.12589 Eigenvalues --- 0.14935 0.15539 0.15820 0.15875 0.15954 Eigenvalues --- 0.15996 0.15999 0.16001 0.16004 0.16013 Eigenvalues --- 0.16021 0.16103 0.16159 0.16862 0.18434 Eigenvalues --- 0.18866 0.19292 0.20689 0.22017 0.22119 Eigenvalues --- 0.22393 0.22928 0.23082 0.23350 0.23844 Eigenvalues --- 0.24027 0.24630 0.24727 0.24856 0.24967 Eigenvalues --- 0.25078 0.25127 0.25800 0.26019 0.26790 Eigenvalues --- 0.27411 0.29120 0.29391 0.29479 0.31071 Eigenvalues --- 0.32353 0.33494 0.34438 0.34491 0.34528 Eigenvalues --- 0.34606 0.34700 0.34815 0.35225 0.35334 Eigenvalues --- 0.35414 0.35459 0.35468 0.35492 0.35550 Eigenvalues --- 0.35691 0.35943 0.35964 0.36383 0.36783 Eigenvalues --- 0.39721 0.40269 0.40939 0.41763 0.42332 Eigenvalues --- 0.42876 0.44106 0.45366 0.45720 0.46560 Eigenvalues --- 0.46749 0.46816 0.47465 0.47553 0.47790 Eigenvalues --- 0.47988 0.48369 0.49218 0.51007 0.51624 Eigenvalues --- 0.52261 0.53649 0.54225 0.56048 0.59259 Eigenvalues --- 0.63071 0.67542 1.25913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.36909412D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89779993D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.638819D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979390 6.699118 2 9 0 -1.993587 10.817058 2.790058 3 9 0 2.391080 9.345646 -0.041699 4 8 0 1.083796 8.428311 4.480285 5 7 0 1.110954 11.214349 5.090828 6 7 0 2.125216 10.941051 5.939610 7 7 0 2.681778 12.650527 4.565856 8 7 0 -0.489283 7.380109 6.492277 9 7 0 3.766233 4.199925 11.972470 10 6 0 3.039713 11.827072 5.584910 11 6 0 1.460312 12.231183 4.281564 12 6 0 -0.109732 10.439016 5.114066 13 6 0 -0.053227 9.196319 4.182439 14 6 0 -1.352499 8.344418 4.379584 15 6 0 -1.369605 7.119274 3.455853 16 6 0 -1.475248 7.895612 5.810157 17 6 0 -2.183636 7.277656 8.054229 18 6 0 -0.864002 7.030442 7.772138 19 6 0 2.981162 4.681983 11.262305 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110540 6.363056 10.063674 22 6 0 0.820057 5.787228 10.912891 23 6 0 2.016352 5.273841 10.389999 24 6 0 2.265935 5.345788 9.012363 25 6 0 1.325524 5.921024 8.171986 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188209 9.284997 1.974455 28 6 0 1.302799 9.709726 0.659452 29 6 0 0.338854 10.493383 0.044094 30 6 0 -0.779689 10.860659 0.785680 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997087 11.884012 6.085697 33 1 0 0.802713 12.631582 3.522667 34 1 0 0.898809 7.980883 5.329979 35 1 0 -2.210900 8.979280 4.143884 36 1 0 -2.733830 7.070000 8.960798 37 1 0 -1.020624 6.776493 10.485654 38 1 0 0.630892 5.739997 11.979864 39 1 0 3.190903 4.948758 8.607953 40 1 0 1.514032 5.969866 7.105427 41 1 0 1.960923 8.672308 2.421530 42 1 0 0.461934 10.806430 -0.986570 43 1 0 -1.566284 11.471868 0.357105 44 1 0 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6.346258 9.526209 4.977268 5.927361 18 C 2.543235 6.358895 8.775636 4.072377 5.347425 19 C 8.188894 11.583015 12.242486 7.976889 9.179139 20 C 3.982879 7.642661 9.472171 4.749098 6.060093 21 C 4.699298 8.734386 10.829244 6.071734 7.053813 22 C 6.073852 9.959729 11.624693 6.958685 7.964589 23 C 6.764698 10.225750 11.204479 6.763510 8.011903 24 C 6.297186 9.316405 9.899018 5.607061 7.152092 25 C 4.981851 7.997050 8.962594 4.469182 6.128529 26 C 5.267916 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595378 4.078214 1.344813 4.035933 4.683780 29 C 7.843983 3.617370 2.352932 4.949672 5.156109 30 C 6.931674 2.343710 3.610207 4.799895 4.715286 31 C 5.611304 1.354449 4.068829 3.688062 3.682868 32 H 8.006221 6.920101 6.824041 4.796507 3.125377 33 H 6.777311 3.412991 5.101470 4.320130 2.136046 34 H 4.099658 4.781322 5.739719 0.977953 3.249230 35 H 2.845765 2.292924 6.231497 3.357343 4.114237 36 H 2.448640 7.257164 10.606046 6.041049 6.850887 37 H 4.423487 8.746143 11.360697 6.574309 7.303583 38 H 6.770154 10.822060 12.673475 7.979715 8.812367 39 H 7.122451 9.755193 9.735956 5.795243 7.480240 40 H 4.926379 7.377064 7.952768 3.622213 5.632555 41 H 6.561040 4.513747 2.589579 2.251079 3.782799 42 H 8.877447 4.504732 2.597744 5.994052 6.125553 43 H 7.374026 2.555508 4.510054 5.769469 5.444451 44 H 4.150912 2.316400 6.159085 3.361913 2.072228 45 H 3.497175 3.845950 6.772778 2.721316 2.044502 46 H 4.208565 4.651743 5.471376 2.630549 5.189757 47 H 3.463580 4.388965 6.572920 3.945718 5.962609 48 H 4.611340 3.467618 4.882064 3.365496 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452119 6.445466 0.000000 9 N 9.194081 11.289226 7.632529 0.000000 10 C 1.321798 1.358184 5.749140 9.975075 0.000000 11 C 2.203554 1.322365 5.676363 11.356425 2.087228 12 C 2.434862 3.603310 3.376454 10.049232 3.473816 13 C 3.298083 4.422534 2.970542 10.011833 4.295819 14 C 4.612015 5.903614 2.477602 10.051376 5.733516 15 C 5.743588 6.945543 3.172204 10.364950 6.792520 16 C 4.717499 6.437264 1.305051 8.894117 5.990992 17 C 6.038069 8.044174 2.306734 7.760540 7.353781 18 C 5.252280 7.378222 1.378668 6.862484 6.559773 19 C 8.260730 10.412960 6.486681 1.163207 9.126256 20 C 5.642883 7.882519 2.462903 5.393134 6.868958 21 C 6.554735 8.806550 3.732655 4.832391 7.735560 22 C 7.280032 9.531827 4.877854 3.510297 8.354279 23 C 7.206600 9.422257 5.089872 2.592218 8.190298 24 C 6.385028 8.561749 4.252119 3.510859 7.372463 25 C 5.551909 7.754342 2.871215 4.833520 6.671793 26 C 4.023904 4.382674 4.427093 11.345556 4.659749 27 C 4.398062 4.502544 5.182016 11.509320 4.788068 28 C 5.483849 5.080343 6.531503 12.822277 5.635615 29 C 6.176455 5.530723 7.208145 13.915484 6.306663 30 C 5.916749 5.429099 6.690577 13.790397 6.209218 31 C 4.909438 4.874147 5.366030 12.572106 5.435011 32 H 2.101052 2.151162 6.370085 9.682592 1.081941 33 H 3.232416 2.149299 6.169750 12.299368 3.147101 34 H 3.261643 5.056524 1.907529 8.163360 4.409266 35 H 5.086755 6.131428 3.322087 10.947835 6.144543 36 H 6.908179 8.932335 3.350784 7.717404 8.207323 37 H 6.921443 9.124476 4.073540 5.635896 8.124775 38 H 8.109787 10.340652 5.835955 3.493170 9.151522 39 H 6.645550 8.712921 4.891965 3.494528 7.514842 40 H 5.142505 7.241842 2.525472 5.647407 6.240716 41 H 4.189400 4.576461 4.923847 10.699617 4.596008 42 H 7.124366 6.257622 8.281163 14.916468 7.132391 43 H 6.713664 6.094986 7.452702 14.704883 6.976483 44 H 3.262707 3.955246 4.086051 10.978987 4.118073 45 H 2.525012 4.187243 2.767007 9.223775 3.752450 46 H 5.647716 6.984994 2.990157 9.638249 6.683351 47 H 6.642694 7.932483 3.470411 10.546363 7.752713 48 H 6.086790 6.954804 4.179246 11.326962 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901004 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969526 2.522589 1.504339 2.481252 17 C 7.214484 4.789555 4.817745 3.915583 4.672557 18 C 6.680887 4.387784 4.270167 3.670775 4.346705 19 C 10.393947 8.972062 8.928115 8.919972 9.263382 20 C 7.399993 5.369003 5.282847 4.933551 5.478300 21 C 8.386613 6.411870 6.528368 6.146311 6.769078 22 C 9.268710 7.491997 7.594966 7.344612 7.885200 23 C 9.275061 7.683407 7.629075 7.543387 7.934274 24 C 8.392743 6.839699 6.597974 6.599052 6.872933 25 C 7.414288 5.641196 5.342753 5.237076 5.562503 26 C 3.319163 2.518453 1.525002 2.538019 2.997950 27 C 3.751907 3.587975 2.534604 3.622778 3.664329 28 C 4.416136 4.729767 3.809702 4.770121 4.655325 29 C 4.715270 5.090069 4.354538 5.125934 5.093481 30 C 4.372316 4.400176 3.851719 4.424446 4.634197 31 C 3.676386 3.114031 2.564716 3.127938 3.614973 32 H 3.132196 4.460723 5.220261 6.637591 7.643311 33 H 1.081055 2.858750 3.601245 4.874322 5.925283 34 H 4.413559 2.665744 1.923669 2.470586 3.066011 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131658 5.747478 5.877038 4.951741 5.671680 37 H 8.625510 6.564888 6.820699 6.312893 7.046800 38 H 10.103824 8.352754 8.556520 8.275332 8.863587 39 H 8.645594 7.296874 6.939116 7.074752 7.214812 40 H 6.868855 5.155136 4.627111 4.613645 4.791231 41 H 4.046718 3.828657 2.726203 3.862673 3.817611 42 H 5.547965 6.138368 5.438428 6.176510 6.056796 43 H 5.013803 5.081043 4.701132 5.099704 5.346587 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178950 46 H 6.091054 4.227280 2.788534 2.170420 1.092464 47 H 6.849702 4.710597 3.515007 2.171285 1.092981 48 H 5.882897 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229928 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327709 5.206822 4.270279 1.429011 2.800917 24 C 5.545463 4.944574 3.764667 2.452433 2.425319 25 C 4.161917 3.764109 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756190 10.290605 6.763101 27 C 4.872064 7.236187 6.550398 10.519818 7.365668 28 C 6.126853 8.529532 7.903410 11.853927 8.745429 29 C 6.579276 8.992559 8.553449 12.907456 9.546682 30 C 5.875430 8.224401 7.967952 12.731052 9.097489 31 C 4.534315 6.862765 6.616150 11.491818 7.770046 32 H 6.777147 7.955814 7.073289 8.927407 7.172793 33 H 5.731591 7.623507 7.225560 11.306801 8.092716 34 H 2.423631 4.173432 3.158320 7.100100 3.772272 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829014 2.741457 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187453 5.883540 4.634031 2.675956 3.408612 40 H 3.784444 4.035256 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753096 6.897772 42 H 7.643366 10.059191 9.629702 13.924449 10.616715 43 H 6.521785 8.787392 8.671919 13.627369 9.876297 44 H 3.380024 5.139821 5.009010 9.885452 6.130859 45 H 2.556541 3.927151 3.540185 8.132906 4.485793 46 H 2.766994 4.796207 4.187644 8.573818 5.083993 47 H 2.690436 4.482117 4.395358 9.435812 5.582033 48 H 3.436360 5.706862 5.403216 10.241551 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036470 9.077446 9.031274 7.922572 6.712398 27 C 8.698272 9.605496 9.359304 8.137014 7.052983 28 C 10.081524 10.988723 10.717732 9.473262 8.413855 29 C 10.846822 11.853700 11.708773 10.518613 9.377773 30 C 10.332345 11.439374 11.457457 10.361849 9.131782 31 C 8.978978 10.110006 10.189890 9.146957 7.885058 32 H 7.948450 8.400363 8.132939 7.369575 6.859088 33 H 9.105670 10.072780 10.137530 9.239078 8.180532 34 H 5.103334 5.998936 5.846433 4.729980 3.535833 35 H 6.804414 8.074363 8.403206 7.546283 6.171291 36 H 2.932194 4.252798 5.275703 5.288971 4.291938 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247785 9.040380 8.663091 7.389035 6.406328 42 H 11.923892 12.919668 12.745669 11.534803 10.415956 43 H 11.065109 12.224335 12.325168 11.275116 10.012332 44 H 7.095342 8.254079 8.567405 7.791204 6.554833 45 H 5.426131 6.526797 6.825766 6.107360 4.917499 46 H 6.440753 7.428331 7.307560 6.150631 4.920063 47 H 6.779493 7.936265 8.091760 7.127046 5.814699 48 H 7.831981 8.935015 8.935034 7.822228 6.540013 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627973 5.616670 6.436679 7.198436 7.207983 33 H 3.174170 3.707452 4.121326 4.109445 3.623709 34 H 3.195862 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059845 4.106761 36 H 7.302187 8.312495 9.600775 10.033371 9.220645 37 H 8.340741 9.143962 10.514580 11.166451 10.527485 38 H 10.055765 10.629480 12.015072 12.850781 12.390346 39 H 8.144752 8.174170 9.455709 10.593240 10.578475 40 H 5.893513 6.117444 7.455318 8.467920 8.313856 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995528 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324187 3.653436 4.731990 5.436515 5.219839 47 H 4.007345 4.726430 5.637064 5.957006 5.402466 48 H 2.666408 3.192196 3.926365 4.232196 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472043 0.000000 33 H 3.117169 4.163172 0.000000 34 H 4.434974 5.040323 4.990452 0.000000 35 H 2.835357 7.123707 4.775676 3.474752 0.000000 36 H 7.860921 8.760489 8.544682 5.216188 5.207827 37 H 9.150398 8.403797 9.278459 5.631675 6.818142 38 H 11.044746 9.155403 10.910896 7.022416 8.942668 39 H 9.441237 7.423575 9.517845 5.019223 8.084089 40 H 7.126867 6.494809 7.597408 2.752255 5.630490 41 H 3.369651 5.280826 4.269637 3.172574 4.523808 42 H 3.390748 7.979690 4.876529 6.933496 6.066637 43 H 2.136503 7.996107 4.120421 6.556914 4.579107 44 H 2.813042 5.156232 2.674042 3.644858 2.556624 45 H 4.109389 4.602899 3.785351 2.558478 3.022906 46 H 4.246923 7.426670 6.270256 2.646015 3.063027 47 H 4.426128 8.601577 6.839901 3.874279 2.512201 48 H 3.062287 7.887489 5.749384 3.741839 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312230 0.000000 38 H 4.712221 2.456521 0.000000 39 H 6.302907 4.960175 4.306913 0.000000 40 H 4.764140 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804193 10.086088 7.324582 5.426029 42 H 11.096123 12.249502 13.922130 11.567820 9.485762 43 H 9.734635 11.177289 13.144218 11.543755 9.235811 44 H 6.030730 7.107283 9.061362 8.306329 6.113529 45 H 4.832535 5.528680 7.345077 6.678593 4.606683 46 H 5.807127 6.876375 8.453260 6.377321 4.041505 47 H 5.372226 6.965038 8.864991 7.545714 5.158371 48 H 6.703007 8.111958 9.924058 8.087236 5.702669 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995943 4.538487 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494523 6.390637 6.054388 4.766712 4.410453 47 H 4.896114 6.870054 5.981434 4.905119 4.824664 48 H 3.557315 5.128277 4.538818 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692987995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000018 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2580. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3171 1679. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3643 726. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000056 0.000000679 0.000000366 2 9 0.000000367 0.000001079 0.000000670 3 9 -0.000000409 0.000000336 -0.000000129 4 8 -0.000000106 -0.000000108 -0.000000063 5 7 0.000000588 -0.000000297 0.000000467 6 7 0.000000674 -0.000000480 0.000000106 7 7 0.000001276 -0.000000510 0.000000509 8 7 -0.000000154 0.000000016 -0.000000184 9 7 -0.000000424 -0.000002051 -0.000001151 10 6 0.000000944 -0.000000692 0.000000154 11 6 0.000000864 -0.000000208 0.000000519 12 6 0.000000530 0.000000232 0.000000349 13 6 -0.000000012 0.000000330 0.000000157 14 6 -0.000000185 0.000000618 0.000000161 15 6 -0.000000650 0.000000861 -0.000000020 16 6 -0.000000154 0.000000496 0.000000149 17 6 -0.000000108 0.000000264 0.000000092 18 6 -0.000000143 0.000000012 -0.000000069 19 6 -0.000000393 -0.000001677 -0.000000994 20 6 -0.000000181 -0.000000494 -0.000000358 21 6 -0.000000064 -0.000000646 -0.000000283 22 6 -0.000000103 -0.000001074 -0.000000513 23 6 -0.000000254 -0.000001336 -0.000000721 24 6 -0.000000434 -0.000001131 -0.000000725 25 6 -0.000000419 -0.000000707 -0.000000587 26 6 -0.000000051 0.000000545 0.000000185 27 6 -0.000000200 0.000000332 0.000000030 28 6 -0.000000292 0.000000560 0.000000074 29 6 -0.000000088 0.000000899 0.000000320 30 6 0.000000078 0.000001087 0.000000570 31 6 0.000000077 0.000000912 0.000000473 32 1 0.000000979 -0.000001131 0.000000099 33 1 0.000000874 0.000000234 0.000000579 34 1 -0.000000146 -0.000000143 -0.000000156 35 1 -0.000000024 0.000000942 0.000000379 36 1 0.000000004 0.000000265 0.000000113 37 1 0.000000126 -0.000000486 -0.000000125 38 1 0.000000004 -0.000001182 -0.000000503 39 1 -0.000000609 -0.000001314 -0.000000955 40 1 -0.000000498 -0.000000595 -0.000000572 41 1 -0.000000337 0.000000057 -0.000000170 42 1 -0.000000148 0.000001049 0.000000363 43 1 0.000000203 0.000001389 0.000000722 44 1 0.000000636 0.000000472 0.000000600 45 1 0.000000523 0.000000042 0.000000320 46 1 -0.000000774 0.000000534 -0.000000234 47 1 -0.000000771 0.000001035 -0.000000022 48 1 -0.000000675 0.000000984 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002051 RMS 0.000000605 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 0.000000033 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 56 DE= 5.55D-11 DEPred=-8.64D-12 R=-6.42D+00 Trust test=-6.42D+00 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00191 0.00256 0.00306 0.00400 0.00498 Eigenvalues --- 0.00797 0.00941 0.01202 0.01406 0.01624 Eigenvalues --- 0.01797 0.01914 0.02041 0.02068 0.02078 Eigenvalues --- 0.02129 0.02139 0.02168 0.02175 0.02184 Eigenvalues --- 0.02190 0.02202 0.02209 0.02222 0.02229 Eigenvalues --- 0.02236 0.02253 0.02265 0.02299 0.02397 Eigenvalues --- 0.02484 0.02496 0.03104 0.04617 0.04629 Eigenvalues --- 0.04874 0.05095 0.05435 0.05539 0.05579 Eigenvalues --- 0.05756 0.05989 0.06538 0.06710 0.07080 Eigenvalues --- 0.07415 0.08535 0.08561 0.09823 0.12590 Eigenvalues --- 0.14942 0.15537 0.15812 0.15867 0.15953 Eigenvalues --- 0.15996 0.15999 0.16001 0.16004 0.16013 Eigenvalues --- 0.16021 0.16102 0.16162 0.16871 0.18380 Eigenvalues --- 0.18845 0.19296 0.20641 0.22011 0.22090 Eigenvalues --- 0.22356 0.22925 0.23061 0.23361 0.23857 Eigenvalues --- 0.24028 0.24614 0.24727 0.24852 0.24968 Eigenvalues --- 0.25077 0.25131 0.25804 0.26030 0.26757 Eigenvalues --- 0.27402 0.29149 0.29389 0.29474 0.31082 Eigenvalues --- 0.32358 0.33498 0.34422 0.34486 0.34525 Eigenvalues --- 0.34588 0.34701 0.34814 0.35231 0.35334 Eigenvalues --- 0.35414 0.35458 0.35468 0.35492 0.35554 Eigenvalues --- 0.35690 0.35963 0.35966 0.36377 0.36782 Eigenvalues --- 0.39719 0.40263 0.40908 0.41760 0.42330 Eigenvalues --- 0.42868 0.44078 0.45366 0.45709 0.46563 Eigenvalues --- 0.46722 0.46814 0.47452 0.47555 0.47784 Eigenvalues --- 0.47986 0.48391 0.49211 0.50974 0.51594 Eigenvalues --- 0.52210 0.53645 0.54211 0.56060 0.59239 Eigenvalues --- 0.63124 0.67510 1.25900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.83205761D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91210703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 0.00000 0.00000 -0.00000 -0.00000 2.11967 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11911 -0.00000 0.00000 -0.00000 -0.00000 2.11911 A80 2.08132 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08307 -0.00000 0.00000 -0.00000 -0.00000 2.08307 A82 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 A83 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14198 0.00000 0.00000 0.00000 0.00000 3.14198 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11675 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11245 0.00000 0.00000 -0.00000 -0.00000 -3.11245 D5 1.28153 0.00000 0.00000 0.00000 0.00000 1.28153 D6 -0.82131 -0.00000 0.00000 -0.00000 -0.00000 -0.82131 D7 -2.92051 0.00000 0.00000 -0.00000 -0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11642 -0.00000 0.00000 -0.00000 -0.00000 3.11642 D10 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 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0.00684 D84 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D85 0.00630 0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11695 0.00000 0.00000 -0.00000 -0.00000 -3.11695 D88 0.01525 -0.00000 0.00000 -0.00000 -0.00000 0.01525 D89 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D91 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D92 -3.13162 -0.00000 0.00000 -0.00000 -0.00000 -3.13162 D93 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D94 0.00358 -0.00000 0.00000 -0.00000 -0.00000 0.00358 D95 -0.00368 -0.00000 0.00000 0.00000 0.00000 -0.00368 D96 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13291 -0.00000 0.00000 0.00000 0.00000 -3.13291 D99 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D100 0.00489 -0.00000 0.00000 0.00000 0.00000 0.00489 D101 -3.12897 -0.00000 0.00000 0.00000 0.00000 -3.12897 D102 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D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.326605D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979385 6.699118 2 9 0 -1.993587 10.817064 2.790059 3 9 0 2.391070 9.345636 -0.041705 4 8 0 1.083793 8.428313 4.480284 5 7 0 1.110961 11.214344 5.090830 6 7 0 2.125212 10.941048 5.939624 7 7 0 2.681804 12.650502 4.565856 8 7 0 -0.489285 7.380115 6.492279 9 7 0 3.766241 4.199941 11.972470 10 6 0 3.039720 11.827056 5.584923 11 6 0 1.460336 12.231166 4.281557 12 6 0 -0.109731 10.439021 5.114064 13 6 0 -0.053229 9.196322 4.182438 14 6 0 -1.352502 8.344424 4.379586 15 6 0 -1.369614 7.119280 3.455854 16 6 0 -1.475250 7.895616 5.810159 17 6 0 -2.183640 7.277649 8.054227 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681996 11.262305 20 6 0 0.123672 6.433773 8.681939 21 6 0 -0.110554 6.363027 10.063670 22 6 0 0.820045 5.787202 10.912887 23 6 0 2.016356 5.273850 10.389999 24 6 0 2.265953 5.345828 9.012367 25 6 0 1.325539 5.921059 8.171991 26 6 0 0.071670 9.646019 2.730611 27 6 0 1.188202 9.284992 1.974452 28 6 0 1.302791 9.709720 0.659448 29 6 0 0.338848 10.493379 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997091 11.883994 6.085719 33 1 0 0.802749 12.631562 3.522649 34 1 0 0.898806 7.980887 5.329979 35 1 0 -2.210902 8.979288 4.143888 36 1 0 -2.733836 7.069990 8.960794 37 1 0 -1.020652 6.776436 10.485648 38 1 0 0.630868 5.739947 11.979857 39 1 0 3.190933 4.948824 8.607960 40 1 0 1.514059 5.969925 7.105434 41 1 0 1.960915 8.672302 2.421526 42 1 0 0.461926 10.806424 -0.986574 43 1 0 -1.566287 11.471870 0.357105 44 1 0 -0.941647 11.087926 4.835970 45 1 0 -0.251925 10.115143 6.146428 46 1 0 -0.489830 6.497035 3.635494 47 1 0 -2.264919 6.519246 3.637495 48 1 0 -1.371371 7.427253 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927244 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639108 4.246559 4.795711 0.000000 5 N 5.446915 3.884532 5.610139 2.852276 0.000000 6 N 5.938297 5.186486 6.196154 3.086757 1.350499 7 N 7.632948 5.326746 5.677701 4.515290 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349248 12.699551 13.141905 9.011520 10.178867 10 C 7.218613 5.845129 6.183619 4.073983 2.083185 11 C 6.596214 4.019183 5.280449 3.826613 1.345701 12 C 4.088701 3.015431 5.833648 2.422627 1.446290 13 C 4.036804 2.886263 4.882651 1.404054 2.500586 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715550 3.808705 5.597528 2.963482 5.059243 16 C 1.737249 4.233738 7.162074 2.932752 4.268475 17 C 1.714649 6.346262 9.526209 4.977269 5.927368 18 C 2.543235 6.358897 8.775635 4.072377 5.347424 19 C 8.188895 11.583013 12.242483 7.976887 9.179126 20 C 3.982879 7.642662 9.472170 4.749097 6.060089 21 C 4.699297 8.734396 10.829251 6.071743 7.053830 22 C 6.073851 9.959737 11.624700 6.958692 7.964600 23 C 6.764699 10.225749 11.204477 6.763508 8.011892 24 C 6.297188 9.316395 9.899007 5.607048 7.152059 25 C 4.981853 7.997040 8.962582 4.469167 6.128496 26 C 5.267919 2.374904 3.627062 2.359779 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683785 29 C 7.843985 3.617370 2.352932 4.949672 5.156115 30 C 6.931676 2.343710 3.610208 4.799895 4.715293 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006219 6.920110 6.824067 4.796505 3.125377 33 H 6.777331 3.413002 5.101440 4.320111 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231496 3.357343 4.114237 36 H 2.448639 7.257169 10.606046 6.041051 6.850895 37 H 4.423486 8.746163 11.360713 6.574327 7.303620 38 H 6.770153 10.822073 12.673487 7.979727 8.812390 39 H 7.122453 9.755176 9.735936 5.795221 7.480190 40 H 4.926382 7.377045 7.952746 3.622183 5.632500 41 H 6.561039 4.513746 2.589579 2.251080 3.782801 42 H 8.877448 4.504732 2.597744 5.994053 6.125559 43 H 7.374030 2.555509 4.510054 5.769469 5.444458 44 H 4.150930 2.316397 6.159082 3.361913 2.072229 45 H 3.497182 3.845945 6.772780 2.721318 2.044502 46 H 4.208559 4.651741 5.471371 2.630550 5.189754 47 H 3.463570 4.388964 6.572916 3.945719 5.962608 48 H 4.611335 3.467616 4.882061 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452108 6.445455 0.000000 9 N 9.194060 11.289195 7.632529 0.000000 10 C 1.321798 1.358184 5.749127 9.975043 0.000000 11 C 2.203554 1.322366 5.676355 11.356404 2.087228 12 C 2.434862 3.603310 3.376455 10.049229 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733514 15 C 5.743590 6.945538 3.172206 10.364955 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038066 8.044179 2.306734 7.760541 7.353779 18 C 5.252272 7.378216 1.378668 6.862484 6.559762 19 C 8.260710 10.412931 6.486681 1.163207 9.126225 20 C 5.642870 7.882506 2.462903 5.393135 6.868942 21 C 6.554745 8.806564 3.732658 4.832391 7.735569 22 C 7.280036 9.531832 4.877857 3.510297 8.354280 23 C 7.206582 9.422232 5.089873 2.592218 8.190271 24 C 6.384986 8.561697 4.252117 3.510859 7.372409 25 C 5.551867 7.754293 2.871212 4.833520 6.671742 26 C 4.023916 4.382675 4.427092 11.345554 4.659758 27 C 4.398079 4.502541 5.182016 11.509318 4.788080 28 C 5.483868 5.080345 6.531502 12.822274 5.635631 29 C 6.176473 5.530731 7.208145 13.915481 6.306681 30 C 5.916763 5.429110 6.690576 13.790394 6.209234 31 C 4.909448 4.874155 5.366030 12.572103 5.435023 32 H 2.101052 2.151162 6.370069 9.682551 1.081941 33 H 3.232416 2.149299 6.169745 12.299349 3.147101 34 H 3.261640 5.056508 1.907528 8.163358 4.409255 35 H 5.086753 6.131431 3.322087 10.947835 6.144543 36 H 6.908177 8.932343 3.350784 7.717407 8.207322 37 H 6.921473 9.124514 4.073546 5.635895 8.124807 38 H 8.109805 10.340673 5.835958 3.493170 9.151538 39 H 6.645489 8.712845 4.891961 3.494529 7.514766 40 H 5.142440 7.241768 2.525466 5.647407 6.240640 41 H 4.189417 4.576452 4.923846 10.699614 4.596017 42 H 7.124385 6.257632 8.281162 14.916465 7.132411 43 H 6.713677 6.095001 7.452702 14.704881 6.976499 44 H 3.262705 3.955250 4.086056 10.978988 4.118073 45 H 2.525008 4.187244 2.767008 9.223776 3.752447 46 H 5.647718 6.984984 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470413 10.546368 7.752711 48 H 6.086796 6.954801 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214494 4.789565 4.817749 3.915583 4.672553 18 C 6.680886 4.387790 4.270168 3.670775 4.346705 19 C 10.393928 8.972060 8.928114 8.919972 9.263386 20 C 7.399987 5.369006 5.282848 4.933551 5.478301 21 C 8.386631 6.411890 6.528379 6.146315 6.769075 22 C 9.268720 7.492012 7.594975 7.344615 7.885199 23 C 9.275045 7.683406 7.629074 7.543388 7.934278 24 C 8.392703 6.839683 6.597963 6.599050 6.872940 25 C 7.414249 5.641179 5.342741 5.237074 5.562511 26 C 3.319158 2.518453 1.525002 2.538018 2.997947 27 C 3.751896 3.587976 2.534604 3.622777 3.664326 28 C 4.416128 4.729768 3.809702 4.770120 4.655321 29 C 4.715269 5.090069 4.354538 5.125933 5.093477 30 C 4.372320 4.400175 3.851719 4.424445 4.634194 31 C 3.676390 3.114030 2.564716 3.127938 3.614971 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601235 4.874321 5.925274 34 H 4.413545 2.665744 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131671 5.747489 5.877042 4.951741 5.671675 37 H 8.625551 6.564924 6.820719 6.312900 7.046795 38 H 10.103849 8.352778 8.556533 8.275336 8.863584 39 H 8.645532 7.296846 6.939097 7.074748 7.214823 40 H 6.868792 5.155101 4.627087 4.613639 4.791244 41 H 4.046703 3.828659 2.726203 3.862672 3.817608 42 H 5.547965 6.138367 5.438428 6.176509 6.056793 43 H 5.013811 5.081042 4.701132 5.099703 5.346585 44 H 2.717333 1.091099 2.189647 2.811386 4.223508 45 H 3.299566 1.091280 2.177376 2.732846 4.178948 46 H 6.091043 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699282 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979266 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944577 3.764667 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126852 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907453 9.546682 30 C 5.875430 8.224404 7.967953 12.731050 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777138 7.955807 7.073275 8.927369 7.172771 33 H 5.731594 7.623523 7.225564 11.306785 8.092714 34 H 2.423631 4.173433 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741453 2.729871 4.583060 2.163391 38 H 6.866427 5.069177 4.648109 2.675454 3.408065 39 H 6.187450 5.883543 4.634032 2.675957 3.408612 40 H 3.784441 4.035260 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629702 13.924447 10.616715 43 H 6.521785 8.787395 8.671920 13.627367 9.876298 44 H 3.380032 5.139838 5.009020 9.885453 6.130866 45 H 2.556541 3.927161 3.540192 8.132907 4.485798 46 H 2.766994 4.796202 4.187644 8.573823 5.083995 47 H 2.690435 4.482109 4.395357 9.435817 5.582033 48 H 3.436360 5.706858 5.403215 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036480 9.077454 9.031273 7.922562 6.712387 27 C 8.698281 9.605503 9.359302 8.137003 7.052971 28 C 10.081532 10.988731 10.717730 9.473251 8.413844 29 C 10.846831 11.853707 11.708771 10.518602 9.377762 30 C 10.332355 11.439382 11.457455 10.361839 9.131772 31 C 8.978988 10.110014 10.189889 9.146947 7.885048 32 H 7.948454 8.400360 8.132905 7.369513 6.859031 33 H 9.105691 10.072794 10.137518 9.239042 8.180498 34 H 5.103343 5.998942 5.846432 4.729969 3.535820 35 H 6.804418 8.074366 8.403206 7.546280 6.171287 36 H 2.932190 4.252796 5.275706 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247793 9.040386 8.663089 7.389023 6.406316 42 H 11.923900 12.919675 12.745667 11.534793 10.415946 43 H 11.065118 12.224343 12.325167 11.275106 10.012323 44 H 7.095366 8.254098 8.567409 7.791192 6.554821 45 H 5.426154 6.526816 6.825768 6.107347 4.917483 46 H 6.440750 7.428330 7.307564 6.150641 4.920073 47 H 6.779485 7.936260 8.091764 7.127058 5.814712 48 H 7.831980 8.935015 8.935037 7.822234 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627984 5.616687 6.436702 7.198459 7.208002 33 H 3.174156 3.707427 4.121301 4.109428 3.623703 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059845 4.106761 36 H 7.302190 8.312496 9.600775 10.033373 9.220648 37 H 8.340760 9.143979 10.514597 11.166468 10.527504 38 H 10.055778 10.629492 12.015084 12.850794 12.390359 39 H 8.144734 8.174150 9.455689 10.593221 10.578457 40 H 5.893491 6.117421 7.455296 8.467900 8.313837 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995524 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438010 46 H 3.324184 3.653431 4.731986 5.436511 5.219835 47 H 4.007343 4.726427 5.637060 5.957003 5.402464 48 H 2.666406 3.192193 3.926362 4.232192 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472057 0.000000 33 H 3.117166 4.163172 0.000000 34 H 4.434974 5.040313 4.990436 0.000000 35 H 2.835357 7.123707 4.775682 3.474752 0.000000 36 H 7.860925 8.760483 8.544703 5.216190 5.207827 37 H 9.150417 8.403824 9.278505 5.631691 6.818150 38 H 11.044759 9.155416 10.910925 7.022427 8.942673 39 H 9.441220 7.423488 9.517788 5.019204 8.084083 40 H 7.126848 6.494727 7.597350 2.752225 5.630484 41 H 3.369651 5.280841 4.269609 3.172575 4.523807 42 H 3.390748 7.979716 4.876512 6.933496 6.066637 43 H 2.136503 7.996126 4.120423 6.556915 4.579108 44 H 2.813038 5.156231 2.674050 3.644860 2.556627 45 H 4.109386 4.602896 3.785356 2.558480 3.022900 46 H 4.246920 7.426668 6.270241 2.646018 3.063027 47 H 4.426127 8.601575 6.839896 3.874281 2.512202 48 H 3.062285 7.887494 5.749373 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312218 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764149 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804210 10.086100 7.324561 5.426004 42 H 11.096124 12.249519 13.922143 11.567802 9.485742 43 H 9.734639 11.177308 13.144231 11.543738 9.235793 44 H 6.030748 7.107323 9.061390 8.306305 6.113501 45 H 4.832546 5.528719 7.345105 6.678568 4.606650 46 H 5.807122 6.876369 8.453257 6.377335 4.041523 47 H 5.372217 6.965023 8.864982 7.545733 5.158394 48 H 6.703002 8.111955 9.924057 8.087245 5.702679 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538483 0.000000 45 H 4.566546 7.201886 6.089706 1.771813 0.000000 46 H 3.494518 6.390633 6.054385 4.766714 4.410454 47 H 4.896111 6.870051 5.981432 4.905122 4.824662 48 H 3.557313 5.128273 4.538815 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293475 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1694900599 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 4.00D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2379 2270. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1618 1399. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000024 0.000000723 0.000000294 2 9 0.000000276 0.000001106 0.000000656 3 9 -0.000000455 0.000000362 -0.000000110 4 8 -0.000000136 0.000000001 -0.000000237 5 7 0.000000734 -0.000000029 0.000000233 6 7 0.000000862 -0.000000692 0.000000339 7 7 0.000000848 -0.000000559 0.000000349 8 7 -0.000000231 0.000000122 -0.000000097 9 7 -0.000000386 -0.000002068 -0.000001118 10 6 0.000000910 -0.000000799 0.000000217 11 6 0.000000951 0.000000015 0.000000477 12 6 0.000000467 0.000000084 0.000000366 13 6 0.000000070 0.000000374 0.000000157 14 6 -0.000000188 0.000000621 0.000000203 15 6 -0.000000627 0.000000785 -0.000000019 16 6 -0.000000116 0.000000413 0.000000059 17 6 -0.000000017 0.000000320 0.000000057 18 6 -0.000000154 -0.000000152 -0.000000023 19 6 -0.000000542 -0.000001613 -0.000001124 20 6 -0.000000186 -0.000000466 -0.000000307 21 6 -0.000000031 -0.000000654 -0.000000304 22 6 0.000000071 -0.000001100 -0.000000584 23 6 -0.000000291 -0.000001312 -0.000000685 24 6 -0.000000507 -0.000001150 -0.000000654 25 6 -0.000000325 -0.000000775 -0.000000527 26 6 0.000000024 0.000000514 0.000000254 27 6 -0.000000197 0.000000351 0.000000004 28 6 -0.000000261 0.000000525 0.000000113 29 6 -0.000000105 0.000000913 0.000000333 30 6 0.000000101 0.000001095 0.000000492 31 6 0.000000126 0.000000929 0.000000465 32 1 0.000001023 -0.000001132 0.000000126 33 1 0.000000931 0.000000169 0.000000681 34 1 -0.000000211 -0.000000152 -0.000000079 35 1 -0.000000034 0.000000938 0.000000393 36 1 0.000000045 0.000000266 0.000000150 37 1 0.000000115 -0.000000430 -0.000000129 38 1 0.000000016 -0.000001152 -0.000000526 39 1 -0.000000650 -0.000001335 -0.000000951 40 1 -0.000000536 -0.000000624 -0.000000591 41 1 -0.000000324 0.000000058 -0.000000170 42 1 -0.000000147 0.000001042 0.000000377 43 1 0.000000197 0.000001385 0.000000730 44 1 0.000000648 0.000000456 0.000000566 45 1 0.000000530 0.000000065 0.000000382 46 1 -0.000000796 0.000000542 -0.000000246 47 1 -0.000000788 0.000001025 -0.000000023 48 1 -0.000000679 0.000000995 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000607 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 0.000000045 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= -5.73D-11 DEPred=-7.33D-12 R= 7.82D+00 Trust test= 7.82D+00 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00189 0.00268 0.00302 0.00399 0.00468 Eigenvalues --- 0.00803 0.00947 0.01224 0.01400 0.01625 Eigenvalues --- 0.01796 0.01916 0.02043 0.02068 0.02079 Eigenvalues --- 0.02128 0.02141 0.02168 0.02175 0.02185 Eigenvalues --- 0.02189 0.02202 0.02209 0.02222 0.02229 Eigenvalues --- 0.02236 0.02253 0.02265 0.02300 0.02399 Eigenvalues --- 0.02484 0.02496 0.03112 0.04623 0.04627 Eigenvalues --- 0.04910 0.05100 0.05427 0.05539 0.05581 Eigenvalues --- 0.05732 0.06008 0.06556 0.06712 0.07075 Eigenvalues --- 0.07412 0.08530 0.08557 0.09840 0.12586 Eigenvalues --- 0.14933 0.15540 0.15818 0.15867 0.15955 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16021 0.16105 0.16158 0.16860 0.18461 Eigenvalues --- 0.18861 0.19290 0.20679 0.22018 0.22128 Eigenvalues --- 0.22420 0.22930 0.23073 0.23350 0.23847 Eigenvalues --- 0.24022 0.24632 0.24728 0.24852 0.24968 Eigenvalues --- 0.25078 0.25125 0.25801 0.26032 0.26759 Eigenvalues --- 0.27409 0.29131 0.29393 0.29477 0.31078 Eigenvalues --- 0.32370 0.33492 0.34437 0.34490 0.34527 Eigenvalues --- 0.34606 0.34698 0.34814 0.35235 0.35335 Eigenvalues --- 0.35414 0.35457 0.35468 0.35492 0.35557 Eigenvalues --- 0.35692 0.35956 0.35964 0.36383 0.36784 Eigenvalues --- 0.39725 0.40284 0.40849 0.41753 0.42338 Eigenvalues --- 0.42878 0.44124 0.45363 0.45802 0.46570 Eigenvalues --- 0.46734 0.46816 0.47457 0.47552 0.47805 Eigenvalues --- 0.47988 0.48384 0.49222 0.50954 0.51604 Eigenvalues --- 0.52282 0.53660 0.54206 0.56048 0.59246 Eigenvalues --- 0.63110 0.67534 1.25902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-3.80720031D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89431305D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 -0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 -0.00000 0.00000 0.00000 0.00000 2.14388 A41 2.15705 0.00000 0.00000 -0.00000 -0.00000 2.15705 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 0.00000 -0.00000 -0.00000 2.24930 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11524 -0.00000 0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07542 0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09904 -0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 -0.00000 0.00000 -0.00000 -0.00000 2.09545 A59 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A60 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A66 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 -0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 A73 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A74 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A75 2.06190 0.00000 0.00000 -0.00000 -0.00000 2.06190 A76 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A77 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A78 2.08275 0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11911 0.00000 0.00000 0.00000 0.00000 2.11911 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08132 A81 2.08307 0.00000 0.00000 0.00000 0.00000 2.08307 A82 2.05228 -0.00000 0.00000 -0.00000 -0.00000 2.05228 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14198 -0.00000 0.00000 -0.00000 -0.00000 3.14198 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00001 0.00001 3.11675 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11245 -0.00000 0.00000 0.00000 0.00000 -3.11245 D5 1.28153 -0.00000 0.00000 0.00000 0.00000 1.28153 D6 -0.82131 0.00000 0.00000 0.00000 0.00000 -0.82130 D7 -2.92051 -0.00000 0.00000 0.00000 0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11642 0.00000 0.00000 0.00000 0.00000 3.11642 D10 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D11 -3.13235 0.00000 0.00000 0.00000 0.00000 -3.13235 D12 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D13 0.03879 -0.00000 0.00000 -0.00000 -0.00000 0.03879 D14 -1.55501 0.00000 0.00000 0.00001 0.00001 -1.55499 D15 2.58200 0.00000 0.00000 0.00002 0.00002 2.58201 D16 0.54350 0.00000 0.00000 0.00001 0.00001 0.54352 D17 1.55411 0.00000 0.00000 0.00002 0.00002 1.55413 D18 -0.59207 0.00000 0.00000 0.00002 0.00002 -0.59205 D19 -2.63056 0.00000 0.00000 0.00002 0.00002 -2.63054 D20 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00194 -0.00000 0.00000 -0.00000 -0.00000 0.00194 D25 3.13150 -0.00000 0.00000 0.00000 0.00000 3.13150 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12396 -0.00000 0.00000 -0.00001 -0.00001 -3.12396 D28 0.01391 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D30 0.92915 0.00000 0.00000 0.00001 0.00001 0.92916 D31 3.04369 0.00000 0.00000 0.00001 0.00001 3.04370 D32 -1.12534 0.00000 0.00000 0.00001 0.00001 -1.12533 D33 3.05757 0.00000 0.00000 0.00001 0.00001 3.05758 D34 -1.11107 -0.00000 0.00000 0.00001 0.00001 -1.11106 D35 1.00308 0.00000 0.00000 0.00001 0.00001 1.00309 D36 -1.13879 0.00000 0.00000 0.00001 0.00001 -1.13878 D37 0.97575 -0.00000 0.00000 0.00001 0.00001 0.97576 D38 3.08990 0.00000 0.00000 0.00001 0.00001 3.08991 D39 -1.05793 -0.00000 0.00000 0.00000 0.00000 -1.05793 D40 1.07178 0.00000 0.00000 0.00000 0.00000 1.07178 D41 3.13584 -0.00000 0.00000 0.00000 0.00000 3.13584 D42 3.11586 0.00000 0.00000 0.00000 0.00000 3.11586 D43 -1.03762 0.00000 0.00000 0.00000 0.00000 -1.03761 D44 1.02644 -0.00000 0.00000 0.00000 0.00000 1.02645 D45 1.00841 0.00000 0.00000 0.00000 0.00000 1.00841 D46 3.13812 0.00000 0.00000 0.00000 0.00000 3.13812 D47 -1.08101 -0.00000 0.00000 0.00000 0.00000 -1.08100 D48 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0.00000 0.00000 3.13969 D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11695 0.00000 0.00000 0.00000 0.00000 -3.11695 D88 0.01525 0.00000 0.00000 0.00000 0.00000 0.01525 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D94 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D95 -0.00368 0.00000 0.00000 -0.00000 -0.00000 -0.00368 D96 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13291 0.00000 0.00000 -0.00000 -0.00000 -3.13291 D99 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D100 0.00489 0.00000 0.00000 -0.00000 -0.00000 0.00489 D101 -3.12897 0.00000 0.00000 -0.00000 -0.00000 -3.12897 D102 0.01324 0.00000 0.00000 0.00000 0.00000 0.01324 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000190 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.585956D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965468 7.979394 6.699119 2 9 0 -1.993587 10.817055 2.790057 3 9 0 2.391085 9.345651 -0.041697 4 8 0 1.083798 8.428312 4.480286 5 7 0 1.110950 11.214351 5.090828 6 7 0 2.125215 10.941054 5.939606 7 7 0 2.681767 12.650538 4.565859 8 7 0 -0.489282 7.380105 6.492276 9 7 0 3.766229 4.199917 11.972468 10 6 0 3.039707 11.827080 5.584908 11 6 0 1.460302 12.231190 4.281568 12 6 0 -0.109734 10.439015 5.114066 13 6 0 -0.053226 9.196318 4.182439 14 6 0 -1.352497 8.344415 4.379582 15 6 0 -1.369601 7.119271 3.455852 16 6 0 -1.475246 7.895610 5.810156 17 6 0 -2.183633 7.277660 8.054230 18 6 0 -0.864001 7.030442 7.772138 19 6 0 2.981159 4.681976 11.262304 20 6 0 0.123674 6.433769 8.681939 21 6 0 -0.110531 6.363071 10.063676 22 6 0 0.820065 5.787241 10.912892 23 6 0 2.016350 5.273836 10.389998 24 6 0 2.265926 5.345768 9.012360 25 6 0 1.325516 5.921005 8.171984 26 6 0 0.071676 9.646019 2.730612 27 6 0 1.188212 9.284999 1.974457 28 6 0 1.302803 9.709729 0.659453 29 6 0 0.338857 10.493384 0.044095 30 6 0 -0.779688 10.860658 0.785680 31 6 0 -0.892153 10.436132 2.099933 32 1 0 3.997083 11.884022 6.085692 33 1 0 0.802700 12.631590 3.522674 34 1 0 0.898810 7.980882 5.329979 35 1 0 -2.210898 8.979276 4.143882 36 1 0 -2.733827 7.070008 8.960800 37 1 0 -1.020609 6.776523 10.485657 38 1 0 0.630905 5.740023 11.979868 39 1 0 3.190887 4.948723 8.607949 40 1 0 1.514018 5.969836 7.105422 41 1 0 1.960926 8.672311 2.421532 42 1 0 0.461938 10.806432 -0.986569 43 1 0 -1.566283 11.471866 0.357105 44 1 0 -0.941657 11.087913 4.835977 45 1 0 -0.251921 10.115134 6.146431 46 1 0 -0.489816 6.497028 3.635495 47 1 0 -2.264905 6.519234 3.637490 48 1 0 -1.371354 7.427243 2.407450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927235 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639105 4.246559 4.795710 0.000000 5 N 5.446901 3.884526 5.610133 2.852282 0.000000 6 N 5.938294 5.186479 6.196126 3.086752 1.350499 7 N 7.632932 5.326731 5.677705 4.515310 2.192189 8 N 2.556056 5.270862 7.406260 2.760693 4.384774 9 N 9.349246 12.699554 13.141909 9.011524 10.178888 10 C 7.218607 5.845117 6.183597 4.073991 2.083184 11 C 6.596193 4.019171 5.280465 3.826634 1.345701 12 C 4.088685 3.015433 5.833647 2.422627 1.446290 13 C 4.036798 2.886264 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715559 3.808707 5.597533 2.963480 5.059245 16 C 1.737249 4.233736 7.162075 2.932752 4.268476 17 C 1.714649 6.346255 9.526209 4.977267 5.927357 18 C 2.543235 6.358894 8.775636 4.072376 5.347424 19 C 8.188894 11.583016 12.242486 7.976890 9.179145 20 C 3.982879 7.642661 9.472172 4.749098 6.060095 21 C 4.699298 8.734381 10.829239 6.071729 7.053804 22 C 6.073852 9.959725 11.624690 6.958681 7.964582 23 C 6.764698 10.225751 11.204479 6.763510 8.011908 24 C 6.297185 9.316410 9.899024 5.607067 7.152108 25 C 4.981851 7.997055 8.962599 4.469189 6.128545 26 C 5.267914 2.374904 3.627062 2.359779 3.018340 27 C 6.424958 3.624395 2.348501 2.650282 3.666080 28 C 7.595377 4.078214 1.344813 4.035933 4.683778 29 C 7.843982 3.617370 2.352932 4.949672 5.156107 30 C 6.931672 2.343710 3.610207 4.799895 4.715284 31 C 5.611302 1.354449 4.068829 3.688062 3.682866 32 H 8.006218 6.920098 6.824035 4.796509 3.125377 33 H 6.777302 3.412988 5.101480 4.320137 2.136046 34 H 4.099657 4.781322 5.739719 0.977953 3.249233 35 H 2.845764 2.292924 6.231497 3.357343 4.114237 36 H 2.448641 7.257161 10.606047 6.041048 6.850881 37 H 4.423488 8.746134 11.360689 6.574300 7.303564 38 H 6.770154 10.822053 12.673468 7.979708 8.812354 39 H 7.122450 9.755201 9.735966 5.795253 7.480265 40 H 4.926378 7.377073 7.952779 3.622228 5.632583 41 H 6.561039 4.513747 2.589579 2.251079 3.782799 42 H 8.877446 4.504732 2.597744 5.994052 6.125550 43 H 7.374024 2.555508 4.510054 5.769469 5.444449 44 H 4.150903 2.316401 6.159086 3.361913 2.072228 45 H 3.497169 3.845951 6.772777 2.721315 2.044503 46 H 4.208568 4.651745 5.471379 2.630549 5.189758 47 H 3.463585 4.388966 6.572921 3.945718 5.962609 48 H 4.611344 3.467620 4.882065 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452123 6.445471 0.000000 9 N 9.194090 11.289239 7.632528 0.000000 10 C 1.321798 1.358184 5.749145 9.975088 0.000000 11 C 2.203554 1.322365 5.676367 11.356434 2.087228 12 C 2.434862 3.603310 3.376455 10.049234 3.473816 13 C 3.298082 4.422537 2.970543 10.011834 4.295819 14 C 4.612015 5.903615 2.477601 10.051375 5.733517 15 C 5.743587 6.945546 3.172202 10.364947 6.792521 16 C 4.717501 6.437265 1.305051 8.894116 5.990994 17 C 6.038068 8.044170 2.306734 7.760539 7.353779 18 C 5.252282 7.378223 1.378668 6.862483 6.559775 19 C 8.260739 10.412972 6.486680 1.163207 9.126268 20 C 5.642887 7.882523 2.462903 5.393134 6.868964 21 C 6.554727 8.806541 3.732654 4.832390 7.735552 22 C 7.280027 9.531821 4.877854 3.510297 8.354274 23 C 7.206608 9.422266 5.089872 2.592217 8.190309 24 C 6.385049 8.561773 4.252120 3.510859 7.372488 25 C 5.551930 7.754364 2.871216 4.833519 6.671817 26 C 4.023901 4.382675 4.427093 11.345557 4.659747 27 C 4.398057 4.502547 5.182017 11.509321 4.788065 28 C 5.483843 5.080345 6.531503 12.822278 5.635611 29 C 6.176450 5.530722 7.208146 13.915484 6.306658 30 C 5.916745 5.429096 6.690577 13.790397 6.209213 31 C 4.909434 4.874145 5.366030 12.572106 5.435008 32 H 2.101052 2.151162 6.370091 9.682608 1.081941 33 H 3.232416 2.149299 6.169753 12.299376 3.147101 34 H 3.261645 5.056530 1.907530 8.163361 4.409271 35 H 5.086755 6.131428 3.322087 10.947835 6.144543 36 H 6.908177 8.932328 3.350784 7.717403 8.207319 37 H 6.921424 9.124454 4.073538 5.635896 8.124755 38 H 8.109775 10.340637 5.835953 3.493170 9.151508 39 H 6.645580 8.712958 4.891966 3.494528 7.514880 40 H 5.142539 7.241879 2.525474 5.647407 6.240754 41 H 4.189395 4.576466 4.923848 10.699617 4.596007 42 H 7.124360 6.257621 8.281163 14.916468 7.132385 43 H 6.713660 6.094982 7.452702 14.704884 6.976478 44 H 3.262708 3.955245 4.086050 10.978988 4.118073 45 H 2.525014 4.187243 2.767008 9.223776 3.752450 46 H 5.647715 6.984999 2.990154 9.638245 6.683353 47 H 6.642694 7.932485 3.470409 10.546359 7.752714 48 H 6.086788 6.954807 4.179244 11.326958 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392793 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901007 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969524 2.522588 1.504339 2.481252 17 C 7.214479 4.789549 4.817744 3.915583 4.672560 18 C 6.680887 4.387782 4.270166 3.670775 4.346705 19 C 10.393955 8.972064 8.928116 8.919971 9.263379 20 C 7.399996 5.369002 5.282847 4.933550 5.478299 21 C 8.386603 6.411860 6.528363 6.146310 6.769079 22 C 9.268703 7.491990 7.594962 7.344611 7.885200 23 C 9.275068 7.683408 7.629076 7.543387 7.934272 24 C 8.392763 6.839709 6.597980 6.599053 6.872928 25 C 7.414307 5.641207 5.342759 5.237077 5.562499 26 C 3.319165 2.518453 1.525002 2.538019 2.997950 27 C 3.751912 3.587975 2.534604 3.622779 3.664330 28 C 4.416139 4.729767 3.809702 4.770121 4.655326 29 C 4.715271 5.090069 4.354538 5.125934 5.093482 30 C 4.372315 4.400176 3.851719 4.424446 4.634199 31 C 3.676386 3.114031 2.564716 3.127938 3.614975 32 H 3.132196 4.460723 5.220261 6.637592 7.643311 33 H 1.081055 2.858750 3.601249 4.874324 5.925287 34 H 4.413565 2.665745 1.923670 2.470586 3.066009 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131651 5.747472 5.877036 4.951741 5.671683 37 H 8.625488 6.564871 6.820689 6.312890 7.046803 38 H 10.103810 8.352742 8.556513 8.275330 8.863588 39 H 8.645624 7.296890 6.939126 7.074754 7.214805 40 H 6.868887 5.155156 4.627124 4.613647 4.791223 41 H 4.046725 3.828657 2.726203 3.862674 3.817612 42 H 5.547966 6.138367 5.438428 6.176510 6.056797 43 H 5.013801 5.081043 4.701132 5.099704 5.346588 44 H 2.717326 1.091099 2.189647 2.811381 4.223506 45 H 3.299563 1.091280 2.177376 2.732849 4.178950 46 H 6.091059 4.227280 2.788535 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882900 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610929 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722663 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452351 2.424894 23 C 6.327708 5.206821 4.270278 1.429010 2.800917 24 C 5.545464 4.944573 3.764667 2.452432 2.425318 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247915 5.756189 10.290606 6.763101 27 C 4.872064 7.236186 6.550398 10.519818 7.365669 28 C 6.126853 8.529532 7.903410 11.853928 8.745429 29 C 6.579276 8.992558 8.553449 12.907456 9.546682 30 C 5.875430 8.224400 7.967952 12.731053 9.097489 31 C 4.534315 6.862763 6.616149 11.491818 7.770046 32 H 6.777149 7.955813 7.073293 8.927422 7.172800 33 H 5.731590 7.623500 7.225558 11.306808 8.092717 34 H 2.423631 4.173431 3.158319 7.100101 3.772272 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607623 2.940727 37 H 4.829012 2.741460 2.729870 4.583061 2.163391 38 H 6.866423 5.069180 4.648109 2.675454 3.408064 39 H 6.187454 5.883538 4.634031 2.675956 3.408612 40 H 3.784445 4.035253 2.687818 4.592466 2.152602 41 H 4.888080 7.130898 6.269364 9.753096 6.897772 42 H 7.643366 10.059191 9.629702 13.924450 10.616715 43 H 6.521784 8.787390 8.671918 13.627369 9.876297 44 H 3.380021 5.139813 5.009006 9.885452 6.130856 45 H 2.556540 3.927145 3.540182 8.132906 4.485791 46 H 2.766994 4.796209 4.187643 8.573814 5.083991 47 H 2.690437 4.482121 4.395359 9.435809 5.582032 48 H 3.436360 5.706864 5.403215 10.241547 6.526202 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036465 9.077442 9.031275 7.922578 6.712404 27 C 8.698268 9.605492 9.359304 8.137020 7.052989 28 C 10.081519 10.988720 10.717732 9.473268 8.413861 29 C 10.846817 11.853696 11.708773 10.518618 9.377778 30 C 10.332341 11.439370 11.457457 10.361855 9.131787 31 C 8.978973 10.110002 10.189890 9.146962 7.885063 32 H 7.948443 8.400360 8.132952 7.369604 6.859115 33 H 9.105659 10.072772 10.137535 9.239096 8.180548 34 H 5.103330 5.998932 5.846434 4.729986 3.535840 35 H 6.804412 8.074362 8.403206 7.546285 6.171292 36 H 2.932197 4.252800 5.275702 5.288969 4.291935 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084641 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247781 9.040376 8.663091 7.389041 6.406335 42 H 11.923887 12.919664 12.745669 11.534808 10.415961 43 H 11.065104 12.224331 12.325168 11.275120 10.012337 44 H 7.095331 8.254070 8.567405 7.791212 6.554841 45 H 5.426120 6.526789 6.825766 6.107369 4.917509 46 H 6.440753 7.428330 7.307556 6.150625 4.920057 47 H 6.779497 7.936267 8.091757 7.127039 5.814692 48 H 7.831981 8.935014 8.935031 7.822223 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627970 5.616666 6.436673 7.198430 7.207977 33 H 3.174176 3.707462 4.121336 4.109451 3.623712 34 H 3.195862 3.611648 4.996591 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059845 4.106760 36 H 7.302186 8.312495 9.600774 10.033371 9.220644 37 H 8.340732 9.143953 10.514572 11.166442 10.527476 38 H 10.055758 10.629473 12.015065 12.850775 12.390339 39 H 8.144762 8.174179 9.455718 10.593249 10.578484 40 H 5.893525 6.117456 7.455329 8.467930 8.313866 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745626 3.996891 4.937645 4.995530 4.059899 45 H 3.463033 4.490933 5.717380 6.142523 5.438013 46 H 3.324189 3.653438 4.731993 5.436518 5.219841 47 H 4.007346 4.726431 5.637065 5.957007 5.402467 48 H 2.666409 3.192196 3.926366 4.232197 3.842987 31 32 33 34 35 31 C 0.000000 32 H 6.472039 0.000000 33 H 3.117171 4.163172 0.000000 34 H 4.434974 5.040327 4.990458 0.000000 35 H 2.835357 7.123708 4.775675 3.474752 0.000000 36 H 7.860919 8.760487 8.544673 5.216187 5.207827 37 H 9.150389 8.403777 9.278437 5.631667 6.818139 38 H 11.044739 9.155391 10.910881 7.022410 8.942666 39 H 9.441246 7.423617 9.517872 5.019232 8.084091 40 H 7.126878 6.494849 7.597436 2.752270 5.630493 41 H 3.369651 5.280823 4.269648 3.172574 4.523808 42 H 3.390748 7.979682 4.876535 6.933496 6.066636 43 H 2.136503 7.996101 4.120421 6.556914 4.579107 44 H 2.813043 5.156232 2.674039 3.644859 2.556623 45 H 4.109390 4.602900 3.785350 2.558478 3.022908 46 H 4.246924 7.426671 6.270262 2.646012 3.063027 47 H 4.426129 8.601578 6.839903 3.874278 2.512201 48 H 3.062289 7.887488 5.749389 3.741836 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312237 0.000000 38 H 4.712224 2.456521 0.000000 39 H 6.302903 4.960175 4.306913 0.000000 40 H 4.764136 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804185 10.086082 7.324593 5.426042 42 H 11.096122 12.249493 13.922124 11.567830 9.485771 43 H 9.734633 11.177280 13.144211 11.543764 9.235821 44 H 6.030721 7.107264 9.061349 8.306343 6.113545 45 H 4.832528 5.528661 7.345064 6.678607 4.606702 46 H 5.807130 6.876378 8.453261 6.377312 4.041494 47 H 5.372231 6.965046 8.864996 7.545703 5.158358 48 H 6.703010 8.111960 9.924059 8.087230 5.702662 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482150 5.995945 4.538489 0.000000 45 H 4.566542 7.201887 6.089710 1.771813 0.000000 46 H 3.494525 6.390640 6.054390 4.766712 4.410452 47 H 4.896115 6.870055 5.981435 4.905118 4.824665 48 H 3.557314 5.128279 4.538820 4.413943 4.738974 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722071 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692271560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000023 0.000008 -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 4.22D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2441 612. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000029 0.000000670 0.000000398 2 9 0.000000391 0.000001065 0.000000656 3 9 -0.000000386 0.000000327 -0.000000148 4 8 -0.000000098 -0.000000111 -0.000000112 5 7 0.000000683 -0.000000238 0.000000496 6 7 0.000000606 -0.000000464 0.000000096 7 7 0.000001289 -0.000000448 0.000000395 8 7 -0.000000158 0.000000015 -0.000000150 9 7 -0.000000441 -0.000002047 -0.000001167 10 6 0.000000898 -0.000000796 0.000000223 11 6 0.000000742 -0.000000292 0.000000544 12 6 0.000000614 0.000000229 0.000000318 13 6 0.000000001 0.000000407 0.000000159 14 6 -0.000000185 0.000000546 0.000000142 15 6 -0.000000658 0.000000885 -0.000000013 16 6 -0.000000153 0.000000493 0.000000195 17 6 -0.000000070 0.000000291 0.000000044 18 6 -0.000000118 -0.000000012 -0.000000064 19 6 -0.000000262 -0.000001740 -0.000000879 20 6 -0.000000193 -0.000000475 -0.000000408 21 6 -0.000000069 -0.000000637 -0.000000313 22 6 -0.000000182 -0.000001040 -0.000000498 23 6 -0.000000285 -0.000001324 -0.000000737 24 6 -0.000000446 -0.000001103 -0.000000827 25 6 -0.000000442 -0.000000693 -0.000000589 26 6 -0.000000029 0.000000525 0.000000185 27 6 -0.000000199 0.000000321 0.000000046 28 6 -0.000000333 0.000000576 0.000000087 29 6 -0.000000065 0.000000893 0.000000301 30 6 0.000000068 0.000001084 0.000000603 31 6 0.000000041 0.000000933 0.000000467 32 1 0.000001021 -0.000001119 0.000000116 33 1 0.000000900 0.000000251 0.000000588 34 1 -0.000000158 -0.000000159 -0.000000108 35 1 -0.000000027 0.000000959 0.000000377 36 1 -0.000000009 0.000000257 0.000000117 37 1 0.000000123 -0.000000503 -0.000000121 38 1 -0.000000001 -0.000001195 -0.000000492 39 1 -0.000000594 -0.000001311 -0.000000953 40 1 -0.000000489 -0.000000594 -0.000000555 41 1 -0.000000349 0.000000061 -0.000000168 42 1 -0.000000149 0.000001049 0.000000362 43 1 0.000000202 0.000001391 0.000000718 44 1 0.000000637 0.000000471 0.000000611 45 1 0.000000518 0.000000055 0.000000306 46 1 -0.000000770 0.000000540 -0.000000231 47 1 -0.000000773 0.000001027 -0.000000027 48 1 -0.000000675 0.000000981 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002047 RMS 0.000000606 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 0.000000046 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= 6.82D-12 DEPred=-1.59D-11 R=-4.30D-01 Trust test=-4.30D-01 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00191 0.00256 0.00307 0.00400 0.00499 Eigenvalues --- 0.00796 0.00941 0.01199 0.01411 0.01623 Eigenvalues --- 0.01797 0.01915 0.02041 0.02068 0.02078 Eigenvalues --- 0.02129 0.02140 0.02167 0.02175 0.02184 Eigenvalues --- 0.02190 0.02202 0.02209 0.02223 0.02229 Eigenvalues --- 0.02236 0.02253 0.02265 0.02300 0.02397 Eigenvalues --- 0.02484 0.02496 0.03104 0.04616 0.04629 Eigenvalues --- 0.04873 0.05095 0.05436 0.05539 0.05579 Eigenvalues --- 0.05758 0.05993 0.06539 0.06714 0.07082 Eigenvalues --- 0.07413 0.08532 0.08563 0.09823 0.12590 Eigenvalues --- 0.14940 0.15535 0.15805 0.15861 0.15954 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16021 0.16104 0.16164 0.16872 0.18387 Eigenvalues --- 0.18839 0.19296 0.20618 0.22009 0.22081 Eigenvalues --- 0.22355 0.22927 0.23058 0.23360 0.23852 Eigenvalues --- 0.24023 0.24616 0.24726 0.24848 0.24970 Eigenvalues --- 0.25077 0.25130 0.25806 0.26036 0.26738 Eigenvalues --- 0.27398 0.29166 0.29386 0.29477 0.31090 Eigenvalues --- 0.32356 0.33501 0.34420 0.34484 0.34523 Eigenvalues --- 0.34586 0.34699 0.34813 0.35244 0.35335 Eigenvalues --- 0.35414 0.35454 0.35468 0.35491 0.35561 Eigenvalues --- 0.35691 0.35964 0.35970 0.36369 0.36785 Eigenvalues --- 0.39718 0.40276 0.40879 0.41758 0.42329 Eigenvalues --- 0.42864 0.44080 0.45366 0.45685 0.46562 Eigenvalues --- 0.46722 0.46815 0.47456 0.47561 0.47796 Eigenvalues --- 0.47986 0.48392 0.49192 0.50900 0.51566 Eigenvalues --- 0.52207 0.53649 0.54194 0.56064 0.59244 Eigenvalues --- 0.63159 0.67496 1.25876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-4.19191040D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91335208D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 -0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 0.00000 0.00000 -0.00000 -0.00000 2.11967 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11911 -0.00000 0.00000 -0.00000 -0.00000 2.11911 A80 2.08132 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08307 -0.00000 0.00000 -0.00000 -0.00000 2.08307 A82 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 A83 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14198 0.00000 0.00000 0.00000 0.00000 3.14198 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11675 -0.00000 0.00000 -0.00001 -0.00001 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11245 0.00000 0.00000 -0.00000 -0.00000 -3.11245 D5 1.28153 0.00000 0.00000 -0.00000 -0.00000 1.28153 D6 -0.82130 -0.00000 0.00000 -0.00000 -0.00000 -0.82131 D7 -2.92051 0.00000 0.00000 -0.00000 -0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11642 -0.00000 0.00000 -0.00000 -0.00000 3.11642 D10 -0.00228 0.00000 0.00000 -0.00000 -0.00000 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D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000032 0.000004 NO Predicted change in Energy=-1.770992D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979385 6.699118 2 9 0 -1.993587 10.817064 2.790059 3 9 0 2.391069 9.345635 -0.041706 4 8 0 1.083793 8.428313 4.480284 5 7 0 1.110961 11.214344 5.090830 6 7 0 2.125211 10.941048 5.939625 7 7 0 2.681805 12.650501 4.565856 8 7 0 -0.489284 7.380115 6.492279 9 7 0 3.766242 4.199942 11.972470 10 6 0 3.039721 11.827056 5.584924 11 6 0 1.460338 12.231165 4.281556 12 6 0 -0.109731 10.439021 5.114063 13 6 0 -0.053229 9.196322 4.182438 14 6 0 -1.352502 8.344424 4.379586 15 6 0 -1.369614 7.119280 3.455855 16 6 0 -1.475250 7.895616 5.810160 17 6 0 -2.183640 7.277649 8.054227 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681996 11.262304 20 6 0 0.123672 6.433773 8.681939 21 6 0 -0.110555 6.363025 10.063670 22 6 0 0.820044 5.787200 10.912886 23 6 0 2.016357 5.273850 10.389999 24 6 0 2.265954 5.345830 9.012367 25 6 0 1.325540 5.921061 8.171991 26 6 0 0.071670 9.646019 2.730610 27 6 0 1.188202 9.284992 1.974452 28 6 0 1.302791 9.709719 0.659447 29 6 0 0.338847 10.493378 0.044091 30 6 0 -0.779694 10.860659 0.785679 31 6 0 -0.892157 10.436135 2.099932 32 1 0 3.997090 11.883993 6.085721 33 1 0 0.802752 12.631560 3.522647 34 1 0 0.898806 7.980887 5.329979 35 1 0 -2.210902 8.979288 4.143889 36 1 0 -2.733836 7.069990 8.960794 37 1 0 -1.020653 6.776433 10.485648 38 1 0 0.630867 5.739944 11.979857 39 1 0 3.190935 4.948828 8.607960 40 1 0 1.514060 5.969928 7.105434 41 1 0 1.960914 8.672301 2.421526 42 1 0 0.461926 10.806424 -0.986574 43 1 0 -1.566287 11.471870 0.357104 44 1 0 -0.941647 11.087927 4.835970 45 1 0 -0.251925 10.115144 6.146427 46 1 0 -0.489830 6.497035 3.635494 47 1 0 -2.264920 6.519246 3.637495 48 1 0 -1.371371 7.427253 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927244 0.000000 3 F 8.717677 5.423025 0.000000 4 O 4.639108 4.246558 4.795711 0.000000 5 N 5.446915 3.884533 5.610140 2.852275 0.000000 6 N 5.938296 5.186486 6.196156 3.086757 1.350499 7 N 7.632948 5.326747 5.677701 4.515289 2.192189 8 N 2.556056 5.270861 7.406258 2.760691 4.384765 9 N 9.349247 12.699551 13.141905 9.011520 10.178867 10 C 7.218612 5.845129 6.183620 4.073983 2.083185 11 C 6.596215 4.019184 5.280448 3.826612 1.345701 12 C 4.088702 3.015431 5.833648 2.422627 1.446290 13 C 4.036804 2.886263 4.882651 1.404054 2.500585 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715550 3.808705 5.597527 2.963482 5.059243 16 C 1.737248 4.233738 7.162074 2.932752 4.268475 17 C 1.714648 6.346262 9.526209 4.977269 5.927368 18 C 2.543235 6.358897 8.775635 4.072377 5.347424 19 C 8.188895 11.583013 12.242483 7.976887 9.179126 20 C 3.982879 7.642662 9.472170 4.749097 6.060088 21 C 4.699297 8.734397 10.829252 6.071744 7.053831 22 C 6.073851 9.959738 11.624700 6.958693 7.964601 23 C 6.764699 10.225749 11.204476 6.763508 8.011891 24 C 6.297188 9.316395 9.899006 5.607047 7.152057 25 C 4.981853 7.997040 8.962581 4.469167 6.128495 26 C 5.267919 2.374904 3.627062 2.359779 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666085 28 C 7.595378 4.078214 1.344813 4.035933 4.683785 29 C 7.843985 3.617370 2.352932 4.949672 5.156115 30 C 6.931677 2.343710 3.610208 4.799895 4.715293 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920111 6.824069 4.796504 3.125377 33 H 6.777332 3.413003 5.101438 4.320109 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231496 3.357343 4.114238 36 H 2.448639 7.257169 10.606046 6.041051 6.850895 37 H 4.423486 8.746164 11.360714 6.574328 7.303622 38 H 6.770152 10.822074 12.673487 7.979728 8.812391 39 H 7.122453 9.755175 9.735934 5.795220 7.480187 40 H 4.926382 7.377045 7.952745 3.622182 5.632497 41 H 6.561039 4.513746 2.589579 2.251080 3.782801 42 H 8.877448 4.504732 2.597744 5.994053 6.125560 43 H 7.374030 2.555509 4.510054 5.769469 5.444459 44 H 4.150931 2.316397 6.159082 3.361913 2.072229 45 H 3.497182 3.845944 6.772780 2.721318 2.044502 46 H 4.208559 4.651742 5.471371 2.630551 5.189754 47 H 3.463570 4.388965 6.572916 3.945719 5.962608 48 H 4.611335 3.467616 4.882061 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452107 6.445454 0.000000 9 N 9.194058 11.289193 7.632528 0.000000 10 C 1.321798 1.358184 5.749126 9.975041 0.000000 11 C 2.203554 1.322366 5.676355 11.356403 2.087228 12 C 2.434861 3.603310 3.376455 10.049230 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295820 14 C 4.612014 5.903611 2.477602 10.051376 5.733514 15 C 5.743590 6.945538 3.172206 10.364954 6.792519 16 C 4.717493 6.437261 1.305051 8.894117 5.990986 17 C 6.038065 8.044179 2.306734 7.760541 7.353778 18 C 5.252271 7.378216 1.378668 6.862484 6.559762 19 C 8.260709 10.412929 6.486681 1.163207 9.126223 20 C 5.642870 7.882505 2.462903 5.393135 6.868940 21 C 6.554745 8.806564 3.732658 4.832391 7.735569 22 C 7.280037 9.531833 4.877857 3.510297 8.354280 23 C 7.206581 9.422231 5.089873 2.592217 8.190270 24 C 6.384984 8.561694 4.252117 3.510859 7.372406 25 C 5.551865 7.754291 2.871212 4.833520 6.671739 26 C 4.023917 4.382675 4.427092 11.345553 4.659759 27 C 4.398080 4.502541 5.182015 11.509317 4.788081 28 C 5.483869 5.080345 6.531502 12.822274 5.635633 29 C 6.176474 5.530732 7.208145 13.915481 6.306683 30 C 5.916764 5.429111 6.690576 13.790394 6.209235 31 C 4.909449 4.874156 5.366030 12.572103 5.435024 32 H 2.101052 2.151162 6.370068 9.682549 1.081941 33 H 3.232416 2.149299 6.169745 12.299348 3.147101 34 H 3.261640 5.056507 1.907528 8.163358 4.409255 35 H 5.086753 6.131431 3.322087 10.947835 6.144543 36 H 6.908176 8.932343 3.350784 7.717407 8.207322 37 H 6.921474 9.124517 4.073546 5.635895 8.124809 38 H 8.109806 10.340674 5.835958 3.493170 9.151539 39 H 6.645486 8.712840 4.891961 3.494529 7.514761 40 H 5.142437 7.241763 2.525466 5.647407 6.240636 41 H 4.189419 4.576451 4.923845 10.699613 4.596018 42 H 7.124386 6.257633 8.281162 14.916465 7.132412 43 H 6.713678 6.095002 7.452702 14.704880 6.976501 44 H 3.262705 3.955250 4.086056 10.978988 4.118073 45 H 2.525007 4.187244 2.767008 9.223776 3.752447 46 H 5.647718 6.984983 2.990160 9.638255 6.683347 47 H 6.642694 7.932479 3.470413 10.546368 7.752711 48 H 6.086796 6.954801 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392783 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900997 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214495 4.789565 4.817749 3.915583 4.672553 18 C 6.680886 4.387790 4.270168 3.670775 4.346704 19 C 10.393927 8.972060 8.928114 8.919972 9.263386 20 C 7.399986 5.369007 5.282848 4.933551 5.478301 21 C 8.386632 6.411891 6.528380 6.146315 6.769075 22 C 9.268721 7.492014 7.594975 7.344615 7.885199 23 C 9.275045 7.683407 7.629075 7.543388 7.934278 24 C 8.392701 6.839682 6.597963 6.599050 6.872940 25 C 7.414247 5.641178 5.342740 5.237073 5.562511 26 C 3.319158 2.518453 1.525002 2.538018 2.997947 27 C 3.751896 3.587976 2.534604 3.622777 3.664326 28 C 4.416127 4.729768 3.809702 4.770120 4.655321 29 C 4.715268 5.090069 4.354538 5.125933 5.093477 30 C 4.372320 4.400175 3.851719 4.424445 4.634194 31 C 3.676390 3.114030 2.564716 3.127938 3.614971 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601234 4.874320 5.925273 34 H 4.413544 2.665744 1.923670 2.470586 3.066013 35 H 4.906288 2.736235 2.168904 1.093369 2.154248 36 H 8.131672 5.747490 5.877042 4.951741 5.671674 37 H 8.625553 6.564926 6.820720 6.312901 7.046794 38 H 10.103851 8.352780 8.556534 8.275336 8.863583 39 H 8.645529 7.296845 6.939096 7.074747 7.214823 40 H 6.868789 5.155100 4.627086 4.613639 4.791244 41 H 4.046702 3.828659 2.726203 3.862672 3.817608 42 H 5.547964 6.138367 5.438428 6.176509 6.056792 43 H 5.013812 5.081042 4.701132 5.099704 5.346585 44 H 2.717333 1.091099 2.189648 2.811386 4.223509 45 H 3.299566 1.091280 2.177376 2.732846 4.178948 46 H 6.091042 4.227281 2.788534 2.170420 1.092464 47 H 6.849698 4.710597 3.515006 2.171285 1.092981 48 H 5.882891 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028544 2.502848 3.717706 1.403228 22 C 5.979266 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764113 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126852 8.529533 7.903410 11.853924 8.745429 29 C 6.579276 8.992560 8.553449 12.907453 9.546681 30 C 5.875430 8.224404 7.967953 12.731050 9.097490 31 C 4.534316 6.862769 6.616151 11.491816 7.770047 32 H 6.777138 7.955806 7.073273 8.927367 7.172769 33 H 5.731594 7.623524 7.225564 11.306784 8.092714 34 H 2.423631 4.173433 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216019 6.607627 2.940729 37 H 4.829019 2.741452 2.729871 4.583060 2.163391 38 H 6.866427 5.069176 4.648109 2.675454 3.408065 39 H 6.187450 5.883543 4.634032 2.675957 3.408612 40 H 3.784441 4.035261 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269363 9.753093 6.897771 42 H 7.643366 10.059193 9.629702 13.924447 10.616715 43 H 6.521785 8.787395 8.671921 13.627367 9.876298 44 H 3.380033 5.139838 5.009021 9.885454 6.130867 45 H 2.556541 3.927162 3.540192 8.132907 4.485798 46 H 2.766994 4.796202 4.187643 8.573823 5.083994 47 H 2.690435 4.482109 4.395356 9.435817 5.582033 48 H 3.436360 5.706858 5.403215 10.241555 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036480 9.077455 9.031273 7.922561 6.712386 27 C 8.698282 9.605504 9.359302 8.137002 7.052970 28 C 10.081533 10.988731 10.717730 9.473251 8.413843 29 C 10.846831 11.853708 11.708771 10.518601 9.377762 30 C 10.332355 11.439382 11.457455 10.361839 9.131771 31 C 8.978989 10.110014 10.189889 9.146946 7.885047 32 H 7.948453 8.400359 8.132903 7.369510 6.859028 33 H 9.105693 10.072795 10.137517 9.239040 8.180496 34 H 5.103343 5.998943 5.846432 4.729968 3.535819 35 H 6.804418 8.074366 8.403206 7.546280 6.171287 36 H 2.932190 4.252797 5.275706 5.288978 4.291944 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084641 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247794 9.040387 8.663088 7.389022 6.406315 42 H 11.923901 12.919675 12.745667 11.534792 10.415945 43 H 11.065119 12.224344 12.325167 11.275106 10.012322 44 H 7.095368 8.254100 8.567409 7.791192 6.554820 45 H 5.426156 6.526817 6.825769 6.107346 4.917483 46 H 6.440750 7.428329 7.307564 6.150641 4.920073 47 H 6.779485 7.936259 8.091763 7.127058 5.814712 48 H 7.831980 8.935014 8.935037 7.822234 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446002 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627985 5.616689 6.436704 7.198461 7.208004 33 H 3.174155 3.707425 4.121299 4.109426 3.623702 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059845 4.106761 36 H 7.302190 8.312496 9.600775 10.033373 9.220648 37 H 8.340761 9.143980 10.514598 11.166470 10.527505 38 H 10.055778 10.629493 12.015085 12.850795 12.390360 39 H 8.144732 8.174148 9.455688 10.593220 10.578456 40 H 5.893490 6.117419 7.455295 8.467899 8.313836 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995524 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438010 46 H 3.324184 3.653431 4.731985 5.436510 5.219835 47 H 4.007343 4.726427 5.637060 5.957003 5.402464 48 H 2.666406 3.192193 3.926361 4.232192 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472058 0.000000 33 H 3.117166 4.163173 0.000000 34 H 4.434974 5.040312 4.990435 0.000000 35 H 2.835357 7.123707 4.775683 3.474752 0.000000 36 H 7.860925 8.760482 8.544704 5.216190 5.207827 37 H 9.150418 8.403825 9.278508 5.631692 6.818150 38 H 11.044760 9.155416 10.910927 7.022427 8.942673 39 H 9.441219 7.423483 9.517784 5.019203 8.084083 40 H 7.126846 6.494723 7.597347 2.752224 5.630484 41 H 3.369651 5.280843 4.269606 3.172574 4.523807 42 H 3.390748 7.979718 4.876511 6.933496 6.066637 43 H 2.136503 7.996128 4.120423 6.556915 4.579108 44 H 2.813038 5.156231 2.674051 3.644860 2.556627 45 H 4.109386 4.602895 3.785356 2.558480 3.022900 46 H 4.246920 7.426667 6.270240 2.646018 3.063027 47 H 4.426127 8.601574 6.839896 3.874281 2.512201 48 H 3.062285 7.887494 5.749372 3.741841 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312217 0.000000 38 H 4.712216 2.456520 0.000000 39 H 6.302915 4.960174 4.306913 0.000000 40 H 4.764149 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804211 10.086101 7.324560 5.426002 42 H 11.096124 12.249520 13.922144 11.567801 9.485741 43 H 9.734639 11.177309 13.144232 11.543737 9.235793 44 H 6.030749 7.107326 9.061392 8.306304 6.113500 45 H 4.832546 5.528722 7.345107 6.678567 4.606649 46 H 5.807121 6.876369 8.453256 6.377335 4.041523 47 H 5.372216 6.965022 8.864981 7.545733 5.158395 48 H 6.703002 8.111955 9.924056 8.087245 5.702679 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482148 5.995939 4.538483 0.000000 45 H 4.566546 7.201886 6.089706 1.771813 0.000000 46 H 3.494518 6.390633 6.054385 4.766715 4.410453 47 H 4.896111 6.870050 5.981432 4.905123 4.824662 48 H 3.557312 5.128273 4.538815 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293475 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695219761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000024 -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 3.33D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1654 1462. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3054 2486. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000077 0.000000727 0.000000283 2 9 0.000000268 0.000001111 0.000000652 3 9 -0.000000457 0.000000366 -0.000000116 4 8 -0.000000152 0.000000006 -0.000000277 5 7 0.000000775 0.000000014 0.000000224 6 7 0.000000863 -0.000000660 0.000000306 7 7 0.000000814 -0.000000480 0.000000232 8 7 -0.000000324 0.000000130 -0.000000064 9 7 -0.000000442 -0.000002036 -0.000001168 10 6 0.000000876 -0.000000924 0.000000331 11 6 0.000000931 -0.000000037 0.000000529 12 6 0.000000492 0.000000045 0.000000373 13 6 0.000000109 0.000000435 0.000000148 14 6 -0.000000196 0.000000612 0.000000201 15 6 -0.000000611 0.000000771 -0.000000017 16 6 -0.000000021 0.000000393 0.000000055 17 6 0.000000025 0.000000315 0.000000063 18 6 -0.000000117 -0.000000161 -0.000000039 19 6 -0.000000332 -0.000001743 -0.000000937 20 6 -0.000000199 -0.000000459 -0.000000287 21 6 -0.000000022 -0.000000654 -0.000000377 22 6 -0.000000000 -0.000001062 -0.000000569 23 6 -0.000000403 -0.000001246 -0.000000753 24 6 -0.000000518 -0.000001131 -0.000000774 25 6 -0.000000356 -0.000000763 -0.000000500 26 6 0.000000033 0.000000501 0.000000263 27 6 -0.000000205 0.000000355 0.000000006 28 6 -0.000000260 0.000000507 0.000000134 29 6 -0.000000104 0.000000922 0.000000319 30 6 0.000000095 0.000001098 0.000000486 31 6 0.000000135 0.000000925 0.000000469 32 1 0.000001038 -0.000001110 0.000000120 33 1 0.000000950 0.000000167 0.000000686 34 1 -0.000000217 -0.000000162 -0.000000041 35 1 -0.000000039 0.000000945 0.000000392 36 1 0.000000050 0.000000259 0.000000157 37 1 0.000000115 -0.000000438 -0.000000125 38 1 0.000000028 -0.000001173 -0.000000505 39 1 -0.000000622 -0.000001338 -0.000000932 40 1 -0.000000531 -0.000000620 -0.000000582 41 1 -0.000000324 0.000000062 -0.000000174 42 1 -0.000000146 0.000001040 0.000000378 43 1 0.000000195 0.000001387 0.000000729 44 1 0.000000643 0.000000460 0.000000552 45 1 0.000000523 0.000000076 0.000000384 46 1 -0.000000806 0.000000549 -0.000000250 47 1 -0.000000798 0.000001019 -0.000000023 48 1 -0.000000682 0.000000998 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002036 RMS 0.000000607 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 0.000000041 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 59 DE= -3.27D-11 DEPred=-1.77D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 9.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00190 0.00264 0.00303 0.00399 0.00475 Eigenvalues --- 0.00801 0.00945 0.01217 0.01402 0.01625 Eigenvalues --- 0.01796 0.01916 0.02042 0.02068 0.02079 Eigenvalues --- 0.02128 0.02140 0.02167 0.02175 0.02185 Eigenvalues --- 0.02190 0.02202 0.02209 0.02223 0.02229 Eigenvalues --- 0.02236 0.02253 0.02265 0.02300 0.02398 Eigenvalues --- 0.02485 0.02495 0.03111 0.04624 0.04628 Eigenvalues --- 0.04900 0.05101 0.05431 0.05539 0.05581 Eigenvalues --- 0.05740 0.06003 0.06549 0.06716 0.07080 Eigenvalues --- 0.07411 0.08535 0.08557 0.09838 0.12591 Eigenvalues --- 0.14949 0.15542 0.15817 0.15869 0.15955 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16021 0.16107 0.16163 0.16858 0.18445 Eigenvalues --- 0.18868 0.19290 0.20706 0.22016 0.22122 Eigenvalues --- 0.22389 0.22935 0.23064 0.23351 0.23845 Eigenvalues --- 0.24016 0.24630 0.24730 0.24852 0.24967 Eigenvalues --- 0.25078 0.25125 0.25802 0.26035 0.26751 Eigenvalues --- 0.27407 0.29150 0.29389 0.29480 0.31084 Eigenvalues --- 0.32375 0.33491 0.34437 0.34489 0.34526 Eigenvalues --- 0.34598 0.34697 0.34816 0.35252 0.35337 Eigenvalues --- 0.35414 0.35453 0.35468 0.35492 0.35563 Eigenvalues --- 0.35693 0.35957 0.35965 0.36377 0.36791 Eigenvalues --- 0.39722 0.40299 0.40887 0.41760 0.42335 Eigenvalues --- 0.42878 0.44123 0.45364 0.45755 0.46552 Eigenvalues --- 0.46738 0.46816 0.47479 0.47552 0.47822 Eigenvalues --- 0.47988 0.48378 0.49204 0.50899 0.51592 Eigenvalues --- 0.52266 0.53665 0.54190 0.56048 0.59258 Eigenvalues --- 0.63151 0.67536 1.25908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.54957143D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89720428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 -0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 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=-9.422112D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979391 6.699118 2 9 0 -1.993587 10.817058 2.790058 3 9 0 2.391081 9.345647 -0.041699 4 8 0 1.083796 8.428312 4.480285 5 7 0 1.110953 11.214349 5.090828 6 7 0 2.125215 10.941052 5.939609 7 7 0 2.681777 12.650528 4.565857 8 7 0 -0.489283 7.380108 6.492277 9 7 0 3.766232 4.199924 11.972469 10 6 0 3.039712 11.827073 5.584910 11 6 0 1.460311 12.231184 4.281565 12 6 0 -0.109733 10.439016 5.114066 13 6 0 -0.053226 9.196319 4.182439 14 6 0 -1.352498 8.344418 4.379583 15 6 0 -1.369604 7.119274 3.455853 16 6 0 -1.475248 7.895611 5.810157 17 6 0 -2.183635 7.277657 8.054229 18 6 0 -0.864002 7.030442 7.772138 19 6 0 2.981161 4.681982 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110538 6.363058 10.063674 22 6 0 0.820059 5.787229 10.912891 23 6 0 2.016352 5.273840 10.389999 24 6 0 2.265934 5.345785 9.012362 25 6 0 1.325523 5.921021 8.171986 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188209 9.284997 1.974455 28 6 0 1.302800 9.709726 0.659452 29 6 0 0.338855 10.493383 0.044094 30 6 0 -0.779689 10.860659 0.785680 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997087 11.884014 6.085697 33 1 0 0.802712 12.631583 3.522668 34 1 0 0.898809 7.980884 5.329979 35 1 0 -2.210899 8.979279 4.143884 36 1 0 -2.733830 7.070002 8.960798 37 1 0 -1.020622 6.776497 10.485654 38 1 0 0.630894 5.740001 11.979865 39 1 0 3.190901 4.948753 8.607953 40 1 0 1.514030 5.969862 7.105426 41 1 0 1.960923 8.672308 2.421531 42 1 0 0.461934 10.806430 -0.986570 43 1 0 -1.566284 11.471867 0.357105 44 1 0 -0.941654 11.087916 4.835976 45 1 0 -0.251921 10.115137 6.146430 46 1 0 -0.489820 6.497030 3.635495 47 1 0 -2.264910 6.519238 3.637492 48 1 0 -1.371359 7.427246 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927237 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795710 0.000000 5 N 5.446905 3.884528 5.610135 2.852281 0.000000 6 N 5.938296 5.186481 6.196132 3.086753 1.350499 7 N 7.632937 5.326734 5.677704 4.515305 2.192189 8 N 2.556056 5.270862 7.406260 2.760692 4.384771 9 N 9.349246 12.699554 13.141908 9.011523 10.178883 10 C 7.218610 5.845120 6.183602 4.073989 2.083184 11 C 6.596199 4.019173 5.280461 3.826629 1.345701 12 C 4.088690 3.015433 5.833647 2.422627 1.446290 13 C 4.036800 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715556 3.808706 5.597532 2.963481 5.059245 16 C 1.737249 4.233737 7.162075 2.932752 4.268476 17 C 1.714649 6.346257 9.526209 4.977267 5.927361 18 C 2.543235 6.358895 8.775636 4.072377 5.347424 19 C 8.188894 11.583015 12.242486 7.976889 9.179140 20 C 3.982879 7.642661 9.472171 4.749098 6.060094 21 C 4.699298 8.734385 10.829243 6.071733 7.053812 22 C 6.073852 9.959729 11.624693 6.958684 7.964588 23 C 6.764698 10.225750 11.204479 6.763510 8.011903 24 C 6.297186 9.316405 9.899019 5.607062 7.152094 25 C 4.981851 7.997051 8.962594 4.469183 6.128531 26 C 5.267916 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035933 4.683780 29 C 7.843983 3.617370 2.352932 4.949672 5.156109 30 C 6.931673 2.343710 3.610207 4.799895 4.715286 31 C 5.611304 1.354449 4.068829 3.688062 3.682868 32 H 8.006220 6.920101 6.824041 4.796508 3.125377 33 H 6.777310 3.412991 5.101471 4.320131 2.136046 34 H 4.099658 4.781322 5.739719 0.977953 3.249230 35 H 2.845765 2.292924 6.231497 3.357343 4.114237 36 H 2.448640 7.257164 10.606046 6.041049 6.850886 37 H 4.423487 8.746142 11.360696 6.574308 7.303581 38 H 6.770154 10.822059 12.673474 7.979714 8.812365 39 H 7.122451 9.755194 9.735957 5.795244 7.480243 40 H 4.926379 7.377065 7.952769 3.622215 5.632559 41 H 6.561040 4.513747 2.589579 2.251079 3.782799 42 H 8.877447 4.504732 2.597744 5.994052 6.125553 43 H 7.374025 2.555508 4.510054 5.769469 5.444451 44 H 4.150911 2.316400 6.159085 3.361913 2.072228 45 H 3.497173 3.845950 6.772778 2.721316 2.044502 46 H 4.208566 4.651744 5.471377 2.630549 5.189757 47 H 3.463581 4.388965 6.572920 3.945718 5.962609 48 H 4.611341 3.467619 4.882064 3.365496 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452119 6.445467 0.000000 9 N 9.194082 11.289228 7.632528 0.000000 10 C 1.321798 1.358184 5.749141 9.975077 0.000000 11 C 2.203554 1.322365 5.676364 11.356427 2.087228 12 C 2.434862 3.603310 3.376454 10.049233 3.473816 13 C 3.298083 4.422535 2.970542 10.011833 4.295819 14 C 4.612015 5.903614 2.477601 10.051375 5.733516 15 C 5.743588 6.945544 3.172203 10.364949 6.792520 16 C 4.717499 6.437264 1.305051 8.894116 5.990992 17 C 6.038069 8.044173 2.306734 7.760539 7.353780 18 C 5.252280 7.378222 1.378668 6.862484 6.559773 19 C 8.260731 10.412962 6.486681 1.163207 9.126257 20 C 5.642883 7.882519 2.462903 5.393134 6.868958 21 C 6.554734 8.806549 3.732655 4.832391 7.735559 22 C 7.280031 9.531826 4.877854 3.510297 8.354278 23 C 7.206601 9.422258 5.089872 2.592218 8.190299 24 C 6.385031 8.561752 4.252119 3.510859 7.372466 25 C 5.551912 7.754345 2.871215 4.833519 6.671796 26 C 4.023904 4.382674 4.427093 11.345556 4.659749 27 C 4.398062 4.502545 5.182017 11.509320 4.788068 28 C 5.483848 5.080344 6.531503 12.822277 5.635615 29 C 6.176455 5.530723 7.208145 13.915484 6.306663 30 C 5.916749 5.429099 6.690577 13.790397 6.209218 31 C 4.909437 4.874147 5.366030 12.572106 5.435011 32 H 2.101052 2.151162 6.370085 9.682594 1.081941 33 H 3.232416 2.149299 6.169750 12.299369 3.147101 34 H 3.261643 5.056524 1.907529 8.163360 4.409266 35 H 5.086755 6.131428 3.322087 10.947835 6.144543 36 H 6.908178 8.932333 3.350784 7.717404 8.207322 37 H 6.921440 9.124473 4.073540 5.635896 8.124772 38 H 8.109785 10.340649 5.835955 3.493170 9.151519 39 H 6.645554 8.712926 4.891965 3.494528 7.514848 40 H 5.142510 7.241847 2.525472 5.647407 6.240721 41 H 4.189400 4.576461 4.923847 10.699617 4.596009 42 H 7.124366 6.257623 8.281163 14.916468 7.132391 43 H 6.713664 6.094986 7.452702 14.704883 6.976483 44 H 3.262708 3.955246 4.086051 10.978987 4.118073 45 H 2.525012 4.187243 2.767008 9.223775 3.752450 46 H 5.647715 6.984994 2.990156 9.638248 6.683351 47 H 6.642694 7.932483 3.470410 10.546362 7.752713 48 H 6.086790 6.954805 4.179245 11.326961 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901004 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969526 2.522588 1.504339 2.481252 17 C 7.214483 4.789554 4.817745 3.915583 4.672558 18 C 6.680887 4.387784 4.270166 3.670775 4.346705 19 C 10.393948 8.972062 8.928115 8.919971 9.263381 20 C 7.399993 5.369003 5.282847 4.933551 5.478300 21 C 8.386612 6.411869 6.528368 6.146311 6.769078 22 C 9.268709 7.491996 7.594966 7.344612 7.885200 23 C 9.275062 7.683407 7.629076 7.543387 7.934274 24 C 8.392746 6.839701 6.597975 6.599052 6.872932 25 C 7.414290 5.641198 5.342754 5.237076 5.562502 26 C 3.319163 2.518453 1.525002 2.538019 2.997950 27 C 3.751908 3.587975 2.534604 3.622778 3.664329 28 C 4.416136 4.729767 3.809702 4.770121 4.655325 29 C 4.715271 5.090069 4.354538 5.125934 5.093481 30 C 4.372316 4.400176 3.851719 4.424445 4.634197 31 C 3.676386 3.114031 2.564716 3.127938 3.614974 32 H 3.132196 4.460723 5.220261 6.637591 7.643311 33 H 1.081055 2.858750 3.601245 4.874323 5.925283 34 H 4.413560 2.665744 1.923669 2.470586 3.066011 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131657 5.747477 5.877038 4.951741 5.671680 37 H 8.625506 6.564886 6.820698 6.312893 7.046800 38 H 10.103822 8.352752 8.556519 8.275331 8.863587 39 H 8.645598 7.296877 6.939117 7.074752 7.214811 40 H 6.868860 5.155139 4.627113 4.613645 4.791230 41 H 4.046719 3.828657 2.726203 3.862673 3.817611 42 H 5.547966 6.138368 5.438428 6.176510 6.056796 43 H 5.013803 5.081043 4.701132 5.099704 5.346587 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177376 2.732849 4.178949 46 H 6.091054 4.227280 2.788535 2.170420 1.092464 47 H 6.849703 4.710597 3.515007 2.171285 1.092981 48 H 5.882897 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424894 23 C 6.327709 5.206822 4.270279 1.429010 2.800917 24 C 5.545463 4.944574 3.764667 2.452432 2.425319 25 C 4.161918 3.764109 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756189 10.290605 6.763101 27 C 4.872064 7.236187 6.550398 10.519818 7.365668 28 C 6.126853 8.529532 7.903410 11.853927 8.745429 29 C 6.579276 8.992559 8.553449 12.907456 9.546682 30 C 5.875430 8.224401 7.967952 12.731052 9.097489 31 C 4.534315 6.862765 6.616150 11.491818 7.770046 32 H 6.777147 7.955813 7.073289 8.927409 7.172793 33 H 5.731591 7.623506 7.225560 11.306802 8.092716 34 H 2.423631 4.173432 3.158320 7.100100 3.772272 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829014 2.741458 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187453 5.883540 4.634031 2.675956 3.408612 40 H 3.784444 4.035255 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753096 6.897772 42 H 7.643366 10.059191 9.629702 13.924449 10.616715 43 H 6.521785 8.787391 8.671919 13.627368 9.876297 44 H 3.380024 5.139820 5.009009 9.885452 6.130859 45 H 2.556541 3.927150 3.540185 8.132906 4.485793 46 H 2.766994 4.796207 4.187644 8.573817 5.083992 47 H 2.690436 4.482117 4.395358 9.435811 5.582032 48 H 3.436360 5.706862 5.403215 10.241550 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036469 9.077446 9.031274 7.922573 6.712399 27 C 8.698272 9.605495 9.359304 8.137015 7.052984 28 C 10.081523 10.988723 10.717732 9.473263 8.413856 29 C 10.846821 11.853699 11.708773 10.518613 9.377774 30 C 10.332345 11.439374 11.457457 10.361850 9.131782 31 C 8.978978 10.110005 10.189890 9.146957 7.885059 32 H 7.948449 8.400363 8.132940 7.369579 6.859092 33 H 9.105668 10.072779 10.137531 9.239080 8.180534 34 H 5.103333 5.998935 5.846433 4.729981 3.535834 35 H 6.804414 8.074363 8.403206 7.546283 6.171291 36 H 2.932194 4.252798 5.275702 5.288971 4.291937 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247785 9.040379 8.663091 7.389036 6.406329 42 H 11.923891 12.919667 12.745669 11.534804 10.415957 43 H 11.065108 12.224335 12.325168 11.275116 10.012333 44 H 7.095341 8.254078 8.567406 7.791205 6.554835 45 H 5.426130 6.526796 6.825766 6.107362 4.917501 46 H 6.440753 7.428331 7.307559 6.150630 4.920062 47 H 6.779493 7.936265 8.091759 7.127045 5.814698 48 H 7.831981 8.935014 8.935033 7.822227 6.540012 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627972 5.616670 6.436679 7.198436 7.207983 33 H 3.174171 3.707453 4.121328 4.109446 3.623709 34 H 3.195862 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059845 4.106761 36 H 7.302187 8.312495 9.600774 10.033371 9.220645 37 H 8.340740 9.143960 10.514579 11.166450 10.527484 38 H 10.055764 10.629479 12.015071 12.850780 12.390345 39 H 8.144754 8.174171 9.455710 10.593241 10.578476 40 H 5.893515 6.117446 7.455319 8.467921 8.313858 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995528 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324187 3.653436 4.731991 5.436515 5.219839 47 H 4.007345 4.726430 5.637064 5.957006 5.402466 48 H 2.666409 3.192196 3.926365 4.232196 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472043 0.000000 33 H 3.117170 4.163172 0.000000 34 H 4.434974 5.040323 4.990452 0.000000 35 H 2.835357 7.123707 4.775677 3.474752 0.000000 36 H 7.860921 8.760488 8.544681 5.216188 5.207827 37 H 9.150397 8.403794 9.278456 5.631674 6.818142 38 H 11.044745 9.155401 10.910894 7.022415 8.942668 39 H 9.441239 7.423581 9.517849 5.019224 8.084089 40 H 7.126869 6.494814 7.597411 2.752257 5.630491 41 H 3.369651 5.280826 4.269639 3.172574 4.523808 42 H 3.390748 7.979690 4.876530 6.933496 6.066637 43 H 2.136503 7.996106 4.120421 6.556915 4.579107 44 H 2.813042 5.156232 2.674041 3.644858 2.556624 45 H 4.109389 4.602899 3.785351 2.558478 3.022906 46 H 4.246923 7.426670 6.270257 2.646014 3.063027 47 H 4.426128 8.601577 6.839902 3.874279 2.512201 48 H 3.062288 7.887489 5.749385 3.741838 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312231 0.000000 38 H 4.712222 2.456521 0.000000 39 H 6.302906 4.960175 4.306913 0.000000 40 H 4.764140 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804192 10.086088 7.324584 5.426031 42 H 11.096123 12.249501 13.922129 11.567822 9.485763 43 H 9.734635 11.177288 13.144217 11.543756 9.235813 44 H 6.030729 7.107280 9.061360 8.306331 6.113531 45 H 4.832534 5.528678 7.345076 6.678595 4.606686 46 H 5.807128 6.876376 8.453260 6.377320 4.041503 47 H 5.372227 6.965039 8.864992 7.545712 5.158369 48 H 6.703008 8.111958 9.924058 8.087235 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995943 4.538487 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494523 6.390638 6.054388 4.766712 4.410452 47 H 4.896114 6.870054 5.981434 4.905119 4.824664 48 H 3.557314 5.128277 4.538819 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692975239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000018 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1846. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1516. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3144 1530. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000059 0.000000675 0.000000375 2 9 0.000000363 0.000001080 0.000000670 3 9 -0.000000411 0.000000336 -0.000000127 4 8 -0.000000096 -0.000000101 -0.000000082 5 7 0.000000566 -0.000000300 0.000000456 6 7 0.000000702 -0.000000495 0.000000150 7 7 0.000001255 -0.000000548 0.000000526 8 7 -0.000000137 0.000000027 -0.000000188 9 7 -0.000000431 -0.000002045 -0.000001158 10 6 0.000000940 -0.000000666 0.000000120 11 6 0.000000898 -0.000000167 0.000000504 12 6 0.000000523 0.000000218 0.000000342 13 6 -0.000000014 0.000000330 0.000000167 14 6 -0.000000185 0.000000613 0.000000166 15 6 -0.000000653 0.000000862 -0.000000018 16 6 -0.000000166 0.000000489 0.000000152 17 6 -0.000000112 0.000000274 0.000000080 18 6 -0.000000154 -0.000000003 -0.000000060 19 6 -0.000000333 -0.000001714 -0.000000940 20 6 -0.000000178 -0.000000494 -0.000000357 21 6 -0.000000073 -0.000000644 -0.000000293 22 6 -0.000000148 -0.000001055 -0.000000499 23 6 -0.000000268 -0.000001327 -0.000000732 24 6 -0.000000426 -0.000001126 -0.000000777 25 6 -0.000000424 -0.000000699 -0.000000593 26 6 -0.000000047 0.000000541 0.000000192 27 6 -0.000000190 0.000000328 0.000000022 28 6 -0.000000299 0.000000567 0.000000070 29 6 -0.000000086 0.000000896 0.000000326 30 6 0.000000084 0.000001085 0.000000567 31 6 0.000000068 0.000000923 0.000000463 32 1 0.000000974 -0.000001136 0.000000101 33 1 0.000000868 0.000000232 0.000000577 34 1 -0.000000154 -0.000000146 -0.000000146 35 1 -0.000000022 0.000000944 0.000000379 36 1 0.000000008 0.000000267 0.000000109 37 1 0.000000131 -0.000000489 -0.000000126 38 1 0.000000007 -0.000001185 -0.000000497 39 1 -0.000000604 -0.000001315 -0.000000952 40 1 -0.000000498 -0.000000596 -0.000000569 41 1 -0.000000336 0.000000055 -0.000000167 42 1 -0.000000148 0.000001048 0.000000366 43 1 0.000000204 0.000001388 0.000000724 44 1 0.000000635 0.000000475 0.000000601 45 1 0.000000527 0.000000044 0.000000324 46 1 -0.000000772 0.000000534 -0.000000233 47 1 -0.000000771 0.000001035 -0.000000023 48 1 -0.000000675 0.000000984 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002045 RMS 0.000000605 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 0.000000034 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= 4.23D-11 DEPred=-9.42D-12 R=-4.49D+00 Trust test=-4.49D+00 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00191 0.00256 0.00307 0.00400 0.00497 Eigenvalues --- 0.00797 0.00941 0.01203 0.01410 0.01624 Eigenvalues --- 0.01797 0.01916 0.02041 0.02068 0.02078 Eigenvalues --- 0.02129 0.02140 0.02167 0.02175 0.02185 Eigenvalues --- 0.02190 0.02202 0.02209 0.02224 0.02229 Eigenvalues --- 0.02236 0.02253 0.02265 0.02300 0.02397 Eigenvalues --- 0.02484 0.02495 0.03106 0.04619 0.04629 Eigenvalues --- 0.04875 0.05098 0.05438 0.05539 0.05579 Eigenvalues --- 0.05758 0.05992 0.06541 0.06717 0.07085 Eigenvalues --- 0.07411 0.08535 0.08562 0.09831 0.12593 Eigenvalues --- 0.14954 0.15539 0.15809 0.15860 0.15954 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16021 0.16106 0.16167 0.16869 0.18390 Eigenvalues --- 0.18849 0.19297 0.20652 0.22009 0.22089 Eigenvalues --- 0.22344 0.22931 0.23046 0.23361 0.23854 Eigenvalues --- 0.24015 0.24618 0.24729 0.24848 0.24969 Eigenvalues --- 0.25078 0.25129 0.25806 0.26046 0.26723 Eigenvalues --- 0.27396 0.29176 0.29387 0.29477 0.31094 Eigenvalues --- 0.32380 0.33496 0.34422 0.34484 0.34523 Eigenvalues --- 0.34585 0.34697 0.34814 0.35256 0.35337 Eigenvalues --- 0.35414 0.35452 0.35469 0.35491 0.35566 Eigenvalues --- 0.35692 0.35964 0.35981 0.36376 0.36790 Eigenvalues --- 0.39718 0.40288 0.40896 0.41765 0.42331 Eigenvalues --- 0.42866 0.44098 0.45365 0.45694 0.46550 Eigenvalues --- 0.46705 0.46814 0.47466 0.47554 0.47815 Eigenvalues --- 0.47986 0.48401 0.49183 0.50887 0.51552 Eigenvalues --- 0.52216 0.53662 0.54178 0.56062 0.59239 Eigenvalues --- 0.63202 0.67512 1.25900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.04918824D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91177307D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 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2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 0.00000 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D84 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D85 0.00630 0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11695 0.00000 0.00000 -0.00000 -0.00000 -3.11695 D88 0.01525 -0.00000 0.00000 -0.00000 -0.00000 0.01525 D89 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D91 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D92 -3.13162 -0.00000 0.00000 -0.00000 -0.00000 -3.13162 D93 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D94 0.00358 -0.00000 0.00000 -0.00000 -0.00000 0.00358 D95 -0.00368 -0.00000 0.00000 0.00000 0.00000 -0.00368 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13291 -0.00000 0.00000 0.00000 0.00000 -3.13291 D99 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D100 0.00489 -0.00000 0.00000 0.00000 0.00000 0.00489 D101 -3.12897 -0.00000 0.00000 0.00000 0.00000 -3.12897 D102 0.01324 -0.00000 0.00000 0.00000 0.00000 0.01324 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-8.512122D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979385 6.699118 2 9 0 -1.993587 10.817064 2.790059 3 9 0 2.391070 9.345635 -0.041705 4 8 0 1.083793 8.428313 4.480284 5 7 0 1.110961 11.214344 5.090830 6 7 0 2.125212 10.941048 5.939624 7 7 0 2.681804 12.650502 4.565856 8 7 0 -0.489285 7.380115 6.492279 9 7 0 3.766241 4.199941 11.972470 10 6 0 3.039720 11.827056 5.584923 11 6 0 1.460337 12.231165 4.281557 12 6 0 -0.109731 10.439021 5.114064 13 6 0 -0.053229 9.196322 4.182438 14 6 0 -1.352502 8.344424 4.379586 15 6 0 -1.369614 7.119280 3.455854 16 6 0 -1.475250 7.895616 5.810159 17 6 0 -2.183640 7.277649 8.054227 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681996 11.262305 20 6 0 0.123672 6.433773 8.681939 21 6 0 -0.110554 6.363027 10.063670 22 6 0 0.820045 5.787202 10.912887 23 6 0 2.016356 5.273850 10.389999 24 6 0 2.265953 5.345828 9.012367 25 6 0 1.325539 5.921059 8.171991 26 6 0 0.071670 9.646019 2.730611 27 6 0 1.188202 9.284992 1.974452 28 6 0 1.302791 9.709720 0.659448 29 6 0 0.338848 10.493379 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997091 11.883994 6.085719 33 1 0 0.802749 12.631562 3.522648 34 1 0 0.898806 7.980887 5.329979 35 1 0 -2.210902 8.979288 4.143888 36 1 0 -2.733836 7.069990 8.960794 37 1 0 -1.020652 6.776435 10.485648 38 1 0 0.630868 5.739946 11.979857 39 1 0 3.190934 4.948825 8.607960 40 1 0 1.514059 5.969925 7.105434 41 1 0 1.960915 8.672302 2.421526 42 1 0 0.461926 10.806424 -0.986574 43 1 0 -1.566287 11.471870 0.357105 44 1 0 -0.941647 11.087926 4.835971 45 1 0 -0.251925 10.115143 6.146428 46 1 0 -0.489831 6.497035 3.635494 47 1 0 -2.264920 6.519246 3.637495 48 1 0 -1.371371 7.427253 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927244 0.000000 3 F 8.717677 5.423025 0.000000 4 O 4.639108 4.246559 4.795711 0.000000 5 N 5.446915 3.884532 5.610139 2.852276 0.000000 6 N 5.938297 5.186486 6.196154 3.086757 1.350499 7 N 7.632948 5.326746 5.677701 4.515290 2.192189 8 N 2.556056 5.270861 7.406258 2.760691 4.384765 9 N 9.349247 12.699551 13.141905 9.011520 10.178867 10 C 7.218613 5.845129 6.183618 4.073983 2.083185 11 C 6.596214 4.019183 5.280449 3.826613 1.345701 12 C 4.088701 3.015431 5.833648 2.422627 1.446290 13 C 4.036804 2.886263 4.882651 1.404054 2.500586 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715550 3.808705 5.597528 2.963482 5.059243 16 C 1.737249 4.233738 7.162074 2.932752 4.268475 17 C 1.714648 6.346262 9.526209 4.977269 5.927368 18 C 2.543235 6.358897 8.775635 4.072377 5.347424 19 C 8.188895 11.583013 12.242483 7.976887 9.179126 20 C 3.982879 7.642662 9.472170 4.749097 6.060089 21 C 4.699297 8.734396 10.829251 6.071743 7.053831 22 C 6.073851 9.959737 11.624700 6.958693 7.964600 23 C 6.764699 10.225749 11.204476 6.763508 8.011892 24 C 6.297188 9.316395 9.899007 5.607048 7.152059 25 C 4.981853 7.997040 8.962582 4.469167 6.128496 26 C 5.267919 2.374904 3.627062 2.359779 3.018344 27 C 6.424960 3.624395 2.348501 2.650282 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683785 29 C 7.843985 3.617370 2.352932 4.949672 5.156115 30 C 6.931677 2.343710 3.610208 4.799895 4.715293 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006219 6.920110 6.824067 4.796505 3.125377 33 H 6.777331 3.413002 5.101440 4.320110 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257169 10.606046 6.041051 6.850895 37 H 4.423486 8.746163 11.360713 6.574327 7.303621 38 H 6.770153 10.822073 12.673487 7.979727 8.812390 39 H 7.122453 9.755176 9.735935 5.795221 7.480189 40 H 4.926382 7.377045 7.952746 3.622183 5.632499 41 H 6.561039 4.513746 2.589579 2.251079 3.782801 42 H 8.877448 4.504732 2.597744 5.994053 6.125559 43 H 7.374030 2.555509 4.510054 5.769469 5.444458 44 H 4.150930 2.316397 6.159082 3.361913 2.072229 45 H 3.497182 3.845945 6.772780 2.721318 2.044502 46 H 4.208559 4.651741 5.471371 2.630550 5.189754 47 H 3.463570 4.388964 6.572916 3.945719 5.962608 48 H 4.611335 3.467616 4.882061 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452108 6.445455 0.000000 9 N 9.194059 11.289194 7.632528 0.000000 10 C 1.321798 1.358184 5.749127 9.975042 0.000000 11 C 2.203554 1.322366 5.676355 11.356404 2.087228 12 C 2.434862 3.603310 3.376455 10.049229 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733514 15 C 5.743590 6.945538 3.172206 10.364955 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038066 8.044179 2.306734 7.760541 7.353779 18 C 5.252272 7.378216 1.378668 6.862484 6.559763 19 C 8.260710 10.412931 6.486681 1.163207 9.126225 20 C 5.642870 7.882506 2.462903 5.393135 6.868942 21 C 6.554745 8.806564 3.732658 4.832391 7.735569 22 C 7.280037 9.531833 4.877857 3.510297 8.354281 23 C 7.206582 9.422232 5.089873 2.592217 8.190271 24 C 6.384986 8.561697 4.252117 3.510859 7.372408 25 C 5.551867 7.754293 2.871212 4.833520 6.671742 26 C 4.023916 4.382675 4.427092 11.345553 4.659758 27 C 4.398079 4.502541 5.182015 11.509317 4.788080 28 C 5.483868 5.080344 6.531502 12.822274 5.635631 29 C 6.176473 5.530731 7.208145 13.915481 6.306681 30 C 5.916763 5.429110 6.690576 13.790394 6.209234 31 C 4.909448 4.874155 5.366030 12.572103 5.435023 32 H 2.101052 2.151162 6.370069 9.682551 1.081941 33 H 3.232416 2.149299 6.169745 12.299349 3.147101 34 H 3.261640 5.056508 1.907528 8.163358 4.409255 35 H 5.086753 6.131431 3.322087 10.947835 6.144543 36 H 6.908177 8.932343 3.350784 7.717407 8.207322 37 H 6.921473 9.124515 4.073546 5.635895 8.124808 38 H 8.109805 10.340674 5.835958 3.493170 9.151539 39 H 6.645489 8.712844 4.891961 3.494528 7.514765 40 H 5.142439 7.241767 2.525466 5.647407 6.240639 41 H 4.189417 4.576451 4.923845 10.699613 4.596017 42 H 7.124385 6.257632 8.281162 14.916465 7.132410 43 H 6.713677 6.095000 7.452702 14.704880 6.976499 44 H 3.262705 3.955250 4.086056 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223776 3.752447 46 H 5.647718 6.984984 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470413 10.546368 7.752711 48 H 6.086796 6.954801 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214494 4.789565 4.817749 3.915583 4.672553 18 C 6.680886 4.387790 4.270168 3.670775 4.346705 19 C 10.393928 8.972060 8.928114 8.919972 9.263386 20 C 7.399987 5.369006 5.282848 4.933551 5.478301 21 C 8.386631 6.411890 6.528379 6.146315 6.769075 22 C 9.268721 7.492013 7.594975 7.344615 7.885199 23 C 9.275045 7.683406 7.629074 7.543388 7.934278 24 C 8.392702 6.839682 6.597963 6.599050 6.872940 25 C 7.414249 5.641178 5.342740 5.237074 5.562511 26 C 3.319158 2.518453 1.525002 2.538018 2.997947 27 C 3.751896 3.587976 2.534604 3.622777 3.664326 28 C 4.416127 4.729768 3.809702 4.770120 4.655321 29 C 4.715268 5.090069 4.354538 5.125933 5.093477 30 C 4.372320 4.400175 3.851719 4.424445 4.634195 31 C 3.676390 3.114030 2.564716 3.127938 3.614971 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601235 4.874321 5.925274 34 H 4.413545 2.665744 1.923669 2.470586 3.066013 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131671 5.747489 5.877042 4.951741 5.671675 37 H 8.625551 6.564924 6.820719 6.312900 7.046795 38 H 10.103849 8.352778 8.556533 8.275336 8.863583 39 H 8.645532 7.296845 6.939097 7.074748 7.214823 40 H 6.868792 5.155101 4.627087 4.613639 4.791244 41 H 4.046703 3.828659 2.726203 3.862672 3.817608 42 H 5.547964 6.138367 5.438428 6.176509 6.056793 43 H 5.013811 5.081042 4.701132 5.099704 5.346585 44 H 2.717333 1.091099 2.189647 2.811386 4.223508 45 H 3.299566 1.091280 2.177376 2.732846 4.178948 46 H 6.091043 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882891 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028544 2.502848 3.717706 1.403228 22 C 5.979266 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126852 8.529533 7.903410 11.853924 8.745429 29 C 6.579276 8.992561 8.553450 12.907453 9.546681 30 C 5.875430 8.224404 7.967953 12.731050 9.097490 31 C 4.534316 6.862769 6.616151 11.491816 7.770047 32 H 6.777138 7.955807 7.073275 8.927369 7.172771 33 H 5.731594 7.623523 7.225564 11.306785 8.092714 34 H 2.423631 4.173433 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741452 2.729871 4.583060 2.163391 38 H 6.866427 5.069177 4.648109 2.675454 3.408065 39 H 6.187450 5.883543 4.634032 2.675956 3.408612 40 H 3.784441 4.035260 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269363 9.753093 6.897771 42 H 7.643366 10.059193 9.629702 13.924447 10.616715 43 H 6.521786 8.787395 8.671921 13.627367 9.876298 44 H 3.380032 5.139838 5.009020 9.885453 6.130866 45 H 2.556541 3.927161 3.540192 8.132907 4.485798 46 H 2.766994 4.796202 4.187644 8.573823 5.083995 47 H 2.690435 4.482109 4.395357 9.435817 5.582033 48 H 3.436360 5.706858 5.403215 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036480 9.077454 9.031273 7.922561 6.712386 27 C 8.698282 9.605503 9.359302 8.137002 7.052970 28 C 10.081533 10.988731 10.717730 9.473251 8.413844 29 C 10.846831 11.853707 11.708771 10.518602 9.377762 30 C 10.332355 11.439382 11.457455 10.361839 9.131771 31 C 8.978989 10.110014 10.189889 9.146946 7.885048 32 H 7.948454 8.400360 8.132905 7.369513 6.859031 33 H 9.105692 10.072794 10.137518 9.239041 8.180497 34 H 5.103343 5.998942 5.846432 4.729968 3.535819 35 H 6.804418 8.074366 8.403206 7.546280 6.171287 36 H 2.932190 4.252797 5.275706 5.288977 4.291944 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247793 9.040386 8.663088 7.389022 6.406315 42 H 11.923901 12.919675 12.745667 11.534792 10.415945 43 H 11.065119 12.224343 12.325167 11.275106 10.012322 44 H 7.095367 8.254099 8.567409 7.791192 6.554821 45 H 5.426154 6.526816 6.825768 6.107346 4.917483 46 H 6.440750 7.428330 7.307564 6.150641 4.920073 47 H 6.779485 7.936260 8.091764 7.127058 5.814712 48 H 7.831980 8.935015 8.935037 7.822235 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627984 5.616687 6.436702 7.198459 7.208002 33 H 3.174155 3.707426 4.121301 4.109427 3.623702 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302190 8.312496 9.600775 10.033373 9.220648 37 H 8.340761 9.143979 10.514597 11.166469 10.527504 38 H 10.055778 10.629492 12.015084 12.850794 12.390359 39 H 8.144733 8.174149 9.455689 10.593221 10.578457 40 H 5.893491 6.117420 7.455296 8.467899 8.313837 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995524 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324184 3.653431 4.731986 5.436511 5.219835 47 H 4.007343 4.726427 5.637060 5.957003 5.402464 48 H 2.666406 3.192193 3.926362 4.232192 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472057 0.000000 33 H 3.117166 4.163172 0.000000 34 H 4.434974 5.040313 4.990436 0.000000 35 H 2.835358 7.123707 4.775682 3.474752 0.000000 36 H 7.860925 8.760483 8.544703 5.216190 5.207827 37 H 9.150418 8.403825 9.278505 5.631691 6.818150 38 H 11.044759 9.155416 10.910925 7.022427 8.942673 39 H 9.441219 7.423487 9.517787 5.019204 8.084083 40 H 7.126847 6.494726 7.597349 2.752225 5.630484 41 H 3.369651 5.280841 4.269608 3.172574 4.523807 42 H 3.390748 7.979716 4.876512 6.933496 6.066637 43 H 2.136503 7.996126 4.120422 6.556915 4.579108 44 H 2.813038 5.156231 2.674050 3.644860 2.556627 45 H 4.109387 4.602896 3.785356 2.558480 3.022900 46 H 4.246920 7.426668 6.270241 2.646018 3.063027 47 H 4.426127 8.601575 6.839896 3.874281 2.512202 48 H 3.062285 7.887494 5.749373 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312218 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764149 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804210 10.086100 7.324561 5.426003 42 H 11.096124 12.249519 13.922143 11.567802 9.485742 43 H 9.734639 11.177308 13.144231 11.543738 9.235793 44 H 6.030748 7.107323 9.061391 8.306304 6.113500 45 H 4.832546 5.528720 7.345105 6.678567 4.606650 46 H 5.807122 6.876369 8.453257 6.377335 4.041523 47 H 5.372217 6.965023 8.864981 7.545733 5.158395 48 H 6.703002 8.111955 9.924057 8.087245 5.702679 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538483 0.000000 45 H 4.566546 7.201886 6.089706 1.771813 0.000000 46 H 3.494518 6.390633 6.054385 4.766714 4.410454 47 H 4.896111 6.870051 5.981432 4.905123 4.824662 48 H 3.557313 5.128273 4.538815 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293475 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695058199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000016 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3125 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1618 1399. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000054 0.000000729 0.000000293 2 9 0.000000279 0.000001104 0.000000658 3 9 -0.000000454 0.000000363 -0.000000112 4 8 -0.000000138 -0.000000004 -0.000000235 5 7 0.000000738 -0.000000020 0.000000229 6 7 0.000000862 -0.000000689 0.000000327 7 7 0.000000847 -0.000000545 0.000000334 8 7 -0.000000258 0.000000096 -0.000000047 9 7 -0.000000472 -0.000002016 -0.000001196 10 6 0.000000908 -0.000000816 0.000000237 11 6 0.000000940 0.000000002 0.000000486 12 6 0.000000468 0.000000082 0.000000366 13 6 0.000000080 0.000000384 0.000000150 14 6 -0.000000187 0.000000622 0.000000194 15 6 -0.000000624 0.000000784 -0.000000021 16 6 -0.000000086 0.000000414 0.000000062 17 6 0.000000028 0.000000304 0.000000057 18 6 -0.000000118 -0.000000150 -0.000000024 19 6 -0.000000097 -0.000001885 -0.000000723 20 6 -0.000000194 -0.000000466 -0.000000293 21 6 -0.000000048 -0.000000626 -0.000000434 22 6 -0.000000193 -0.000000981 -0.000000495 23 6 -0.000000453 -0.000001217 -0.000000823 24 6 -0.000000478 -0.000001122 -0.000000962 25 6 -0.000000436 -0.000000723 -0.000000524 26 6 0.000000019 0.000000516 0.000000249 27 6 -0.000000201 0.000000353 0.000000006 28 6 -0.000000260 0.000000520 0.000000120 29 6 -0.000000105 0.000000916 0.000000328 30 6 0.000000099 0.000001096 0.000000491 31 6 0.000000130 0.000000923 0.000000472 32 1 0.000001028 -0.000001128 0.000000127 33 1 0.000000934 0.000000168 0.000000684 34 1 -0.000000212 -0.000000155 -0.000000073 35 1 -0.000000038 0.000000942 0.000000390 36 1 0.000000047 0.000000267 0.000000144 37 1 0.000000141 -0.000000443 -0.000000121 38 1 0.000000047 -0.000001173 -0.000000470 39 1 -0.000000595 -0.000001367 -0.000000929 40 1 -0.000000524 -0.000000635 -0.000000564 41 1 -0.000000327 0.000000060 -0.000000172 42 1 -0.000000147 0.000001043 0.000000375 43 1 0.000000195 0.000001386 0.000000729 44 1 0.000000647 0.000000456 0.000000562 45 1 0.000000528 0.000000065 0.000000382 46 1 -0.000000797 0.000000543 -0.000000246 47 1 -0.000000790 0.000001025 -0.000000022 48 1 -0.000000680 0.000000995 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002016 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000049 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= 4.09D-11 DEPred=-8.51D-12 R=-4.81D+00 Trust test=-4.81D+00 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00189 0.00268 0.00302 0.00398 0.00465 Eigenvalues --- 0.00803 0.00947 0.01225 0.01404 0.01625 Eigenvalues --- 0.01797 0.01917 0.02042 0.02068 0.02079 Eigenvalues --- 0.02128 0.02141 0.02167 0.02175 0.02185 Eigenvalues --- 0.02190 0.02202 0.02209 0.02224 0.02229 Eigenvalues --- 0.02237 0.02254 0.02265 0.02300 0.02399 Eigenvalues --- 0.02484 0.02496 0.03113 0.04626 0.04628 Eigenvalues --- 0.04912 0.05102 0.05430 0.05539 0.05582 Eigenvalues --- 0.05730 0.06013 0.06565 0.06718 0.07080 Eigenvalues --- 0.07409 0.08534 0.08557 0.09848 0.12589 Eigenvalues --- 0.14945 0.15541 0.15824 0.15872 0.15954 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16021 0.16108 0.16165 0.16859 0.18470 Eigenvalues --- 0.18871 0.19288 0.20694 0.22017 0.22133 Eigenvalues --- 0.22401 0.22936 0.23064 0.23349 0.23847 Eigenvalues --- 0.24009 0.24632 0.24732 0.24849 0.24968 Eigenvalues --- 0.25078 0.25123 0.25803 0.26051 0.26729 Eigenvalues --- 0.27403 0.29161 0.29387 0.29480 0.31088 Eigenvalues --- 0.32391 0.33487 0.34438 0.34488 0.34525 Eigenvalues --- 0.34603 0.34695 0.34816 0.35266 0.35338 Eigenvalues --- 0.35414 0.35452 0.35470 0.35491 0.35568 Eigenvalues --- 0.35694 0.35963 0.35971 0.36381 0.36801 Eigenvalues --- 0.39727 0.40303 0.41005 0.41784 0.42332 Eigenvalues --- 0.42879 0.44138 0.45368 0.45684 0.46544 Eigenvalues --- 0.46730 0.46817 0.47469 0.47550 0.47827 Eigenvalues --- 0.47988 0.48399 0.49184 0.50873 0.51571 Eigenvalues --- 0.52286 0.53680 0.54175 0.56051 0.59249 Eigenvalues --- 0.63185 0.67539 1.25958 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-4.37243464D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89381961D-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 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 -0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 -0.00000 0.00000 0.00000 0.00000 2.14388 A41 2.15705 0.00000 0.00000 -0.00000 -0.00000 2.15705 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 0.00000 -0.00000 -0.00000 2.24930 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11524 -0.00000 0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07542 -0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 0.00000 0.00000 -0.00000 -0.00000 2.09545 A59 2.09359 -0.00000 0.00000 0.00000 0.00000 2.09359 A60 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10899 0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A66 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 -0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 A73 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A74 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A75 2.06190 0.00000 0.00000 -0.00000 -0.00000 2.06190 A76 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A77 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11911 0.00000 0.00000 0.00000 0.00000 2.11911 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08132 A81 2.08307 0.00000 0.00000 0.00000 0.00000 2.08307 A82 2.05228 -0.00000 0.00000 -0.00000 -0.00000 2.05228 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14198 -0.00000 0.00000 -0.00000 -0.00000 3.14198 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00001 0.00001 3.11675 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11245 -0.00000 0.00000 0.00000 0.00000 -3.11245 D5 1.28153 -0.00000 0.00000 0.00000 0.00000 1.28153 D6 -0.82131 0.00000 0.00000 0.00000 0.00000 -0.82130 D7 -2.92051 -0.00000 0.00000 0.00000 0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11642 0.00000 0.00000 0.00000 0.00000 3.11642 D10 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D11 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3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000033 0.000004 NO Predicted change in Energy=-1.812608D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965467 7.979395 6.699119 2 9 0 -1.993587 10.817054 2.790057 3 9 0 2.391085 9.345652 -0.041697 4 8 0 1.083798 8.428312 4.480286 5 7 0 1.110949 11.214351 5.090828 6 7 0 2.125214 10.941055 5.939606 7 7 0 2.681765 12.650540 4.565859 8 7 0 -0.489282 7.380105 6.492276 9 7 0 3.766229 4.199915 11.972469 10 6 0 3.039706 11.827082 5.584908 11 6 0 1.460301 12.231191 4.281568 12 6 0 -0.109734 10.439015 5.114066 13 6 0 -0.053225 9.196318 4.182439 14 6 0 -1.352496 8.344415 4.379582 15 6 0 -1.369599 7.119270 3.455852 16 6 0 -1.475246 7.895609 5.810156 17 6 0 -2.183633 7.277661 8.054230 18 6 0 -0.864000 7.030442 7.772138 19 6 0 2.981158 4.681975 11.262304 20 6 0 0.123674 6.433769 8.681939 21 6 0 -0.110530 6.363074 10.063676 22 6 0 0.820066 5.787244 10.912893 23 6 0 2.016350 5.273836 10.389998 24 6 0 2.265924 5.345764 9.012359 25 6 0 1.325514 5.921002 8.171983 26 6 0 0.071676 9.646019 2.730612 27 6 0 1.188212 9.284999 1.974457 28 6 0 1.302803 9.709730 0.659453 29 6 0 0.338857 10.493385 0.044095 30 6 0 -0.779688 10.860658 0.785680 31 6 0 -0.892153 10.436131 2.099933 32 1 0 3.997082 11.884024 6.085693 33 1 0 0.802698 12.631591 3.522675 34 1 0 0.898811 7.980882 5.329979 35 1 0 -2.210898 8.979275 4.143881 36 1 0 -2.733827 7.070009 8.960800 37 1 0 -1.020606 6.776529 10.485658 38 1 0 0.630908 5.740028 11.979869 39 1 0 3.190884 4.948717 8.607948 40 1 0 1.514015 5.969830 7.105421 41 1 0 1.960927 8.672312 2.421532 42 1 0 0.461938 10.806432 -0.986569 43 1 0 -1.566283 11.471866 0.357105 44 1 0 -0.941657 11.087912 4.835977 45 1 0 -0.251921 10.115134 6.146431 46 1 0 -0.489815 6.497027 3.635496 47 1 0 -2.264904 6.519234 3.637490 48 1 0 -1.371353 7.427242 2.407450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927234 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639105 4.246559 4.795710 0.000000 5 N 5.446899 3.884526 5.610133 2.852282 0.000000 6 N 5.938293 5.186478 6.196126 3.086752 1.350499 7 N 7.632930 5.326731 5.677706 4.515310 2.192189 8 N 2.556056 5.270862 7.406260 2.760693 4.384774 9 N 9.349246 12.699555 13.141910 9.011525 10.178890 10 C 7.218606 5.845117 6.183598 4.073991 2.083184 11 C 6.596192 4.019170 5.280465 3.826635 1.345701 12 C 4.088683 3.015433 5.833647 2.422627 1.446290 13 C 4.036797 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715560 3.808708 5.597533 2.963480 5.059245 16 C 1.737249 4.233736 7.162075 2.932752 4.268476 17 C 1.714649 6.346254 9.526209 4.977266 5.927356 18 C 2.543235 6.358894 8.775636 4.072376 5.347424 19 C 8.188894 11.583016 12.242488 7.976891 9.179147 20 C 3.982879 7.642660 9.472172 4.749098 6.060095 21 C 4.699298 8.734379 10.829239 6.071728 7.053802 22 C 6.073852 9.959724 11.624689 6.958680 7.964581 23 C 6.764698 10.225751 11.204480 6.763510 8.011909 24 C 6.297185 9.316410 9.899025 5.607068 7.152111 25 C 4.981850 7.997056 8.962601 4.469190 6.128549 26 C 5.267914 2.374904 3.627062 2.359779 3.018340 27 C 6.424958 3.624395 2.348501 2.650282 3.666080 28 C 7.595377 4.078214 1.344813 4.035933 4.683778 29 C 7.843982 3.617370 2.352932 4.949672 5.156107 30 C 6.931671 2.343710 3.610207 4.799895 4.715284 31 C 5.611301 1.354449 4.068829 3.688062 3.682866 32 H 8.006217 6.920098 6.824035 4.796509 3.125377 33 H 6.777300 3.412987 5.101481 4.320138 2.136046 34 H 4.099657 4.781322 5.739719 0.977953 3.249234 35 H 2.845764 2.292924 6.231496 3.357343 4.114237 36 H 2.448641 7.257161 10.606047 6.041047 6.850880 37 H 4.423488 8.746131 11.360687 6.574298 7.303559 38 H 6.770154 10.822052 12.673468 7.979707 8.812351 39 H 7.122450 9.755203 9.735968 5.795256 7.480270 40 H 4.926377 7.377075 7.952781 3.622231 5.632589 41 H 6.561039 4.513747 2.589579 2.251079 3.782799 42 H 8.877446 4.504732 2.597744 5.994052 6.125550 43 H 7.374023 2.555508 4.510054 5.769469 5.444449 44 H 4.150902 2.316400 6.159086 3.361913 2.072228 45 H 3.497167 3.845951 6.772777 2.721315 2.044503 46 H 4.208569 4.651745 5.471380 2.630549 5.189758 47 H 3.463587 4.388966 6.572921 3.945718 5.962609 48 H 4.611344 3.467621 4.882065 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452123 6.445472 0.000000 9 N 9.194092 11.289242 7.632528 0.000000 10 C 1.321798 1.358184 5.749146 9.975091 0.000000 11 C 2.203554 1.322365 5.676367 11.356436 2.087228 12 C 2.434862 3.603310 3.376455 10.049236 3.473816 13 C 3.298082 4.422537 2.970543 10.011835 4.295819 14 C 4.612015 5.903615 2.477601 10.051376 5.733517 15 C 5.743587 6.945546 3.172201 10.364947 6.792521 16 C 4.717500 6.437265 1.305051 8.894117 5.990994 17 C 6.038067 8.044169 2.306734 7.760539 7.353778 18 C 5.252282 7.378223 1.378667 6.862484 6.559775 19 C 8.260741 10.412974 6.486681 1.163207 9.126270 20 C 5.642888 7.882524 2.462903 5.393134 6.868964 21 C 6.554725 8.806539 3.732654 4.832391 7.735550 22 C 7.280025 9.531820 4.877853 3.510297 8.354272 23 C 7.206609 9.422268 5.089872 2.592218 8.190310 24 C 6.385053 8.561778 4.252120 3.510859 7.372492 25 C 5.551933 7.754368 2.871217 4.833520 6.671821 26 C 4.023901 4.382675 4.427093 11.345557 4.659747 27 C 4.398057 4.502547 5.182017 11.509322 4.788066 28 C 5.483843 5.080345 6.531504 12.822279 5.635611 29 C 6.176449 5.530722 7.208146 13.915485 6.306659 30 C 5.916745 5.429096 6.690577 13.790398 6.209213 31 C 4.909434 4.874145 5.366031 12.572107 5.435008 32 H 2.101052 2.151162 6.370091 9.682611 1.081941 33 H 3.232416 2.149299 6.169753 12.299377 3.147101 34 H 3.261646 5.056531 1.907530 8.163362 4.409271 35 H 5.086755 6.131428 3.322087 10.947836 6.144543 36 H 6.908176 8.932327 3.350784 7.717403 8.207318 37 H 6.921419 9.124449 4.073537 5.635896 8.124750 38 H 8.109772 10.340634 5.835953 3.493170 9.151505 39 H 6.645586 8.712965 4.891967 3.494528 7.514887 40 H 5.142545 7.241885 2.525475 5.647408 6.240761 41 H 4.189395 4.576466 4.923848 10.699619 4.596008 42 H 7.124360 6.257622 8.281163 14.916470 7.132386 43 H 6.713660 6.094982 7.452702 14.704884 6.976478 44 H 3.262708 3.955245 4.086050 10.978989 4.118073 45 H 2.525014 4.187243 2.767009 9.223777 3.752450 46 H 5.647715 6.984999 2.990154 9.638244 6.683353 47 H 6.642694 7.932485 3.470409 10.546359 7.752714 48 H 6.086788 6.954807 4.179243 11.326958 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392793 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901007 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969524 2.522588 1.504339 2.481252 17 C 7.214478 4.789549 4.817743 3.915583 4.672560 18 C 6.680886 4.387782 4.270166 3.670775 4.346705 19 C 10.393957 8.972065 8.928117 8.919971 9.263379 20 C 7.399996 5.369002 5.282847 4.933550 5.478299 21 C 8.386601 6.411858 6.528362 6.146309 6.769079 22 C 9.268702 7.491988 7.594961 7.344610 7.885200 23 C 9.275069 7.683408 7.629076 7.543387 7.934271 24 C 8.392766 6.839711 6.597981 6.599053 6.872927 25 C 7.414310 5.641209 5.342760 5.237077 5.562497 26 C 3.319166 2.518453 1.525002 2.538019 2.997951 27 C 3.751912 3.587975 2.534604 3.622779 3.664330 28 C 4.416140 4.729767 3.809702 4.770121 4.655326 29 C 4.715272 5.090069 4.354538 5.125934 5.093482 30 C 4.372315 4.400176 3.851719 4.424446 4.634199 31 C 3.676386 3.114031 2.564716 3.127938 3.614975 32 H 3.132196 4.460723 5.220261 6.637592 7.643311 33 H 1.081055 2.858750 3.601249 4.874324 5.925287 34 H 4.413566 2.665745 1.923670 2.470585 3.066009 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131649 5.747471 5.877036 4.951741 5.671683 37 H 8.625483 6.564867 6.820687 6.312890 7.046803 38 H 10.103807 8.352740 8.556512 8.275329 8.863588 39 H 8.645630 7.296894 6.939128 7.074754 7.214804 40 H 6.868892 5.155160 4.627126 4.613647 4.791221 41 H 4.046725 3.828657 2.726203 3.862674 3.817612 42 H 5.547967 6.138367 5.438428 6.176510 6.056798 43 H 5.013801 5.081043 4.701132 5.099704 5.346589 44 H 2.717326 1.091099 2.189647 2.811381 4.223506 45 H 3.299563 1.091280 2.177376 2.732849 4.178950 46 H 6.091059 4.227280 2.788535 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882900 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722663 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452352 2.424894 23 C 6.327708 5.206821 4.270278 1.429011 2.800917 24 C 5.545464 4.944572 3.764667 2.452433 2.425319 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247915 5.756189 10.290606 6.763101 27 C 4.872064 7.236186 6.550398 10.519819 7.365669 28 C 6.126853 8.529532 7.903410 11.853929 8.745429 29 C 6.579276 8.992558 8.553449 12.907457 9.546682 30 C 5.875430 8.224399 7.967951 12.731054 9.097489 31 C 4.534315 6.862763 6.616149 11.491819 7.770046 32 H 6.777149 7.955813 7.073293 8.927425 7.172800 33 H 5.731590 7.623499 7.225558 11.306810 8.092717 34 H 2.423631 4.173431 3.158319 7.100102 3.772272 35 H 2.119431 4.264629 4.333166 9.802866 5.702963 36 H 3.491733 1.080602 2.216018 6.607623 2.940726 37 H 4.829012 2.741460 2.729869 4.583061 2.163391 38 H 6.866423 5.069181 4.648109 2.675454 3.408064 39 H 6.187454 5.883538 4.634031 2.675956 3.408612 40 H 3.784445 4.035252 2.687818 4.592467 2.152602 41 H 4.888080 7.130898 6.269364 9.753097 6.897773 42 H 7.643366 10.059191 9.629702 13.924451 10.616716 43 H 6.521784 8.787389 8.671918 13.627370 9.876297 44 H 3.380021 5.139812 5.009005 9.885454 6.130856 45 H 2.556540 3.927144 3.540182 8.132907 4.485791 46 H 2.766994 4.796209 4.187643 8.573813 5.083990 47 H 2.690437 4.482122 4.395359 9.435809 5.582032 48 H 3.436360 5.706864 5.403215 10.241547 6.526202 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036464 9.077442 9.031275 7.922579 6.712405 27 C 8.698267 9.605492 9.359305 8.137021 7.052990 28 C 10.081519 10.988719 10.717733 9.473269 8.413862 29 C 10.846816 11.853695 11.708774 10.518619 9.377779 30 C 10.332339 11.439370 11.457457 10.361856 9.131788 31 C 8.978972 10.110001 10.189891 9.146963 7.885064 32 H 7.948441 8.400358 8.132953 7.369608 6.859119 33 H 9.105657 10.072771 10.137536 9.239099 8.180551 34 H 5.103329 5.998932 5.846434 4.729987 3.535841 35 H 6.804412 8.074362 8.403207 7.546285 6.171293 36 H 2.932197 4.252800 5.275701 5.288968 4.291934 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874948 39 H 3.875421 3.411258 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247780 9.040376 8.663092 7.389042 6.406336 42 H 11.923886 12.919663 12.745670 11.534809 10.415962 43 H 11.065103 12.224330 12.325169 11.275121 10.012338 44 H 7.095330 8.254069 8.567406 7.791214 6.554843 45 H 5.426118 6.526787 6.825767 6.107371 4.917511 46 H 6.440753 7.428330 7.307555 6.150623 4.920055 47 H 6.779498 7.936267 8.091756 7.127037 5.814690 48 H 7.831981 8.935014 8.935030 7.822222 6.540008 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627970 5.616666 6.436674 7.198430 7.207977 33 H 3.174177 3.707462 4.121337 4.109452 3.623712 34 H 3.195862 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302185 8.312495 9.600774 10.033370 9.220643 37 H 8.340730 9.143951 10.514570 11.166440 10.527474 38 H 10.055757 10.629472 12.015064 12.850774 12.390338 39 H 8.144764 8.174182 9.455721 10.593251 10.578486 40 H 5.893527 6.117458 7.455331 8.467932 8.313868 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745626 3.996891 4.937645 4.995530 4.059899 45 H 3.463033 4.490933 5.717380 6.142523 5.438013 46 H 3.324189 3.653439 4.731994 5.436518 5.219842 47 H 4.007346 4.726431 5.637065 5.957007 5.402467 48 H 2.666409 3.192196 3.926366 4.232197 3.842987 31 32 33 34 35 31 C 0.000000 32 H 6.472039 0.000000 33 H 3.117172 4.163172 0.000000 34 H 4.434974 5.040328 4.990459 0.000000 35 H 2.835357 7.123708 4.775675 3.474752 0.000000 36 H 7.860919 8.760486 8.544672 5.216187 5.207827 37 H 9.150387 8.403772 9.278433 5.631665 6.818138 38 H 11.044738 9.155387 10.910879 7.022410 8.942666 39 H 9.441248 7.423625 9.517877 5.019234 8.084092 40 H 7.126879 6.494856 7.597441 2.752273 5.630494 41 H 3.369651 5.280823 4.269649 3.172574 4.523808 42 H 3.390748 7.979683 4.876536 6.933496 6.066636 43 H 2.136503 7.996101 4.120421 6.556914 4.579106 44 H 2.813043 5.156232 2.674039 3.644859 2.556623 45 H 4.109390 4.602900 3.785350 2.558478 3.022908 46 H 4.246925 7.426671 6.270263 2.646012 3.063027 47 H 4.426129 8.601578 6.839904 3.874278 2.512201 48 H 3.062289 7.887488 5.749389 3.741836 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312239 0.000000 38 H 4.712225 2.456521 0.000000 39 H 6.302903 4.960175 4.306913 0.000000 40 H 4.764135 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804184 10.086081 7.324595 5.426044 42 H 11.096122 12.249491 13.922123 11.567832 9.485773 43 H 9.734633 11.177278 13.144210 11.543765 9.235822 44 H 6.030720 7.107260 9.061347 8.306346 6.113548 45 H 4.832527 5.528657 7.345062 6.678611 4.606706 46 H 5.807130 6.876378 8.453261 6.377310 4.041492 47 H 5.372232 6.965047 8.864997 7.545701 5.158355 48 H 6.703011 8.111960 9.924059 8.087229 5.702661 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482150 5.995945 4.538488 0.000000 45 H 4.566542 7.201887 6.089710 1.771813 0.000000 46 H 3.494525 6.390640 6.054391 4.766712 4.410452 47 H 4.896115 6.870055 5.981435 4.905118 4.824664 48 H 3.557314 5.128279 4.538821 4.413943 4.738974 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722071 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1691806196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000024 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 3.44D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3612 3446. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2865 2405. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000042 0.000000659 0.000000412 2 9 0.000000389 0.000001066 0.000000652 3 9 -0.000000384 0.000000325 -0.000000148 4 8 -0.000000091 -0.000000110 -0.000000133 5 7 0.000000663 -0.000000252 0.000000504 6 7 0.000000616 -0.000000465 0.000000113 7 7 0.000001301 -0.000000466 0.000000407 8 7 -0.000000152 0.000000038 -0.000000186 9 7 -0.000000417 -0.000002062 -0.000001145 10 6 0.000000888 -0.000000776 0.000000197 11 6 0.000000759 -0.000000277 0.000000544 12 6 0.000000624 0.000000224 0.000000312 13 6 -0.000000004 0.000000410 0.000000170 14 6 -0.000000190 0.000000533 0.000000142 15 6 -0.000000662 0.000000890 -0.000000009 16 6 -0.000000153 0.000000489 0.000000187 17 6 -0.000000102 0.000000310 0.000000043 18 6 -0.000000140 -0.000000016 -0.000000068 19 6 -0.000000475 -0.000001608 -0.000001072 20 6 -0.000000179 -0.000000480 -0.000000409 21 6 -0.000000039 -0.000000663 -0.000000266 22 6 -0.000000020 -0.000001115 -0.000000540 23 6 -0.000000257 -0.000001340 -0.000000709 24 6 -0.000000454 -0.000001123 -0.000000646 25 6 -0.000000396 -0.000000715 -0.000000562 26 6 -0.000000024 0.000000522 0.000000192 27 6 -0.000000191 0.000000316 0.000000042 28 6 -0.000000343 0.000000584 0.000000080 29 6 -0.000000061 0.000000890 0.000000306 30 6 0.000000071 0.000001081 0.000000606 31 6 0.000000030 0.000000944 0.000000455 32 1 0.000001014 -0.000001122 0.000000115 33 1 0.000000893 0.000000255 0.000000584 34 1 -0.000000162 -0.000000160 -0.000000098 35 1 -0.000000023 0.000000961 0.000000380 36 1 -0.000000013 0.000000256 0.000000119 37 1 0.000000107 -0.000000498 -0.000000117 38 1 -0.000000004 -0.000001190 -0.000000525 39 1 -0.000000622 -0.000001296 -0.000000950 40 1 -0.000000488 -0.000000592 -0.000000572 41 1 -0.000000347 0.000000058 -0.000000163 42 1 -0.000000149 0.000001048 0.000000365 43 1 0.000000203 0.000001390 0.000000719 44 1 0.000000638 0.000000471 0.000000614 45 1 0.000000517 0.000000058 0.000000308 46 1 -0.000000767 0.000000540 -0.000000231 47 1 -0.000000772 0.000001026 -0.000000028 48 1 -0.000000675 0.000000981 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000048 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= 4.55D-12 DEPred=-1.81D-11 R=-2.51D-01 Trust test=-2.51D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00191 0.00256 0.00307 0.00400 0.00499 Eigenvalues --- 0.00796 0.00941 0.01200 0.01415 0.01623 Eigenvalues --- 0.01797 0.01916 0.02041 0.02068 0.02078 Eigenvalues --- 0.02129 0.02140 0.02167 0.02175 0.02185 Eigenvalues --- 0.02191 0.02202 0.02208 0.02225 0.02229 Eigenvalues --- 0.02236 0.02253 0.02265 0.02300 0.02397 Eigenvalues --- 0.02484 0.02495 0.03106 0.04617 0.04630 Eigenvalues --- 0.04874 0.05097 0.05439 0.05539 0.05579 Eigenvalues --- 0.05759 0.05996 0.06542 0.06719 0.07087 Eigenvalues --- 0.07410 0.08532 0.08564 0.09830 0.12592 Eigenvalues --- 0.14950 0.15535 0.15811 0.15866 0.15954 Eigenvalues --- 0.15995 0.15999 0.16001 0.16004 0.16014 Eigenvalues --- 0.16021 0.16107 0.16169 0.16872 0.18396 Eigenvalues --- 0.18842 0.19295 0.20627 0.22008 0.22078 Eigenvalues --- 0.22333 0.22931 0.23041 0.23361 0.23850 Eigenvalues --- 0.24007 0.24616 0.24729 0.24845 0.24970 Eigenvalues --- 0.25077 0.25128 0.25808 0.26053 0.26707 Eigenvalues --- 0.27392 0.29193 0.29384 0.29479 0.31099 Eigenvalues --- 0.32376 0.33497 0.34418 0.34482 0.34522 Eigenvalues --- 0.34583 0.34696 0.34814 0.35264 0.35338 Eigenvalues --- 0.35414 0.35453 0.35470 0.35491 0.35572 Eigenvalues --- 0.35693 0.35963 0.35986 0.36367 0.36803 Eigenvalues --- 0.39718 0.40294 0.40925 0.41778 0.42330 Eigenvalues --- 0.42861 0.44094 0.45364 0.45685 0.46545 Eigenvalues --- 0.46705 0.46816 0.47467 0.47560 0.47817 Eigenvalues --- 0.47986 0.48394 0.49176 0.50822 0.51527 Eigenvalues --- 0.52212 0.53667 0.54165 0.56067 0.59242 Eigenvalues --- 0.63237 0.67499 1.25923 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-4.78793915D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91369805D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 -0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 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1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.035462D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979385 6.699118 2 9 0 -1.993587 10.817065 2.790059 3 9 0 2.391069 9.345634 -0.041706 4 8 0 1.083792 8.428313 4.480284 5 7 0 1.110961 11.214344 5.090830 6 7 0 2.125211 10.941048 5.939625 7 7 0 2.681806 12.650500 4.565856 8 7 0 -0.489285 7.380115 6.492279 9 7 0 3.766242 4.199942 11.972470 10 6 0 3.039721 11.827056 5.584924 11 6 0 1.460338 12.231164 4.281556 12 6 0 -0.109731 10.439021 5.114063 13 6 0 -0.053229 9.196322 4.182438 14 6 0 -1.352503 8.344424 4.379586 15 6 0 -1.369614 7.119281 3.455855 16 6 0 -1.475250 7.895616 5.810160 17 6 0 -2.183640 7.277649 8.054227 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981169 4.681997 11.262305 20 6 0 0.123672 6.433773 8.681939 21 6 0 -0.110555 6.363025 10.063670 22 6 0 0.820044 5.787200 10.912886 23 6 0 2.016357 5.273850 10.389999 24 6 0 2.265954 5.345830 9.012367 25 6 0 1.325540 5.921062 8.171991 26 6 0 0.071670 9.646019 2.730610 27 6 0 1.188202 9.284992 1.974452 28 6 0 1.302791 9.709719 0.659447 29 6 0 0.338847 10.493378 0.044091 30 6 0 -0.779694 10.860659 0.785679 31 6 0 -0.892157 10.436135 2.099932 32 1 0 3.997090 11.883993 6.085721 33 1 0 0.802752 12.631560 3.522646 34 1 0 0.898806 7.980887 5.329979 35 1 0 -2.210903 8.979288 4.143889 36 1 0 -2.733836 7.069990 8.960794 37 1 0 -1.020654 6.776432 10.485648 38 1 0 0.630866 5.739943 11.979857 39 1 0 3.190936 4.948829 8.607961 40 1 0 1.514061 5.969929 7.105435 41 1 0 1.960914 8.672301 2.421526 42 1 0 0.461926 10.806424 -0.986574 43 1 0 -1.566287 11.471870 0.357104 44 1 0 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6.346263 9.526208 4.977269 5.927368 18 C 2.543235 6.358898 8.775635 4.072377 5.347424 19 C 8.188895 11.583013 12.242483 7.976887 9.179125 20 C 3.982879 7.642662 9.472170 4.749097 6.060088 21 C 4.699297 8.734397 10.829252 6.071744 7.053832 22 C 6.073851 9.959738 11.624700 6.958693 7.964601 23 C 6.764699 10.225749 11.204476 6.763508 8.011891 24 C 6.297188 9.316395 9.899006 5.607047 7.152057 25 C 4.981853 7.997040 8.962581 4.469167 6.128494 26 C 5.267919 2.374904 3.627062 2.359779 3.018344 27 C 6.424960 3.624395 2.348501 2.650282 3.666085 28 C 7.595378 4.078214 1.344813 4.035933 4.683785 29 C 7.843985 3.617370 2.352932 4.949672 5.156115 30 C 6.931677 2.343710 3.610208 4.799895 4.715293 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920111 6.824070 4.796504 3.125377 33 H 6.777333 3.413003 5.101437 4.320108 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292925 6.231496 3.357343 4.114238 36 H 2.448639 7.257169 10.606046 6.041051 6.850895 37 H 4.423486 8.746165 11.360714 6.574329 7.303623 38 H 6.770152 10.822074 12.673487 7.979728 8.812392 39 H 7.122453 9.755175 9.735934 5.795220 7.480186 40 H 4.926382 7.377044 7.952744 3.622181 5.632496 41 H 6.561039 4.513746 2.589579 2.251079 3.782801 42 H 8.877448 4.504732 2.597744 5.994053 6.125560 43 H 7.374030 2.555509 4.510054 5.769469 5.444459 44 H 4.150931 2.316397 6.159082 3.361913 2.072229 45 H 3.497182 3.845944 6.772780 2.721318 2.044502 46 H 4.208559 4.651742 5.471371 2.630551 5.189754 47 H 3.463570 4.388965 6.572915 3.945719 5.962608 48 H 4.611335 3.467616 4.882061 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452107 6.445454 0.000000 9 N 9.194058 11.289192 7.632529 0.000000 10 C 1.321798 1.358184 5.749126 9.975040 0.000000 11 C 2.203554 1.322366 5.676355 11.356402 2.087228 12 C 2.434861 3.603310 3.376455 10.049230 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295820 14 C 4.612014 5.903611 2.477602 10.051376 5.733514 15 C 5.743590 6.945538 3.172206 10.364955 6.792519 16 C 4.717493 6.437261 1.305051 8.894117 5.990986 17 C 6.038065 8.044179 2.306734 7.760541 7.353778 18 C 5.252271 7.378215 1.378668 6.862484 6.559762 19 C 8.260709 10.412929 6.486681 1.163207 9.126223 20 C 5.642869 7.882505 2.462903 5.393135 6.868940 21 C 6.554746 8.806565 3.732658 4.832391 7.735569 22 C 7.280037 9.531833 4.877857 3.510297 8.354280 23 C 7.206581 9.422230 5.089873 2.592218 8.190269 24 C 6.384983 8.561693 4.252117 3.510859 7.372405 25 C 5.551864 7.754290 2.871212 4.833520 6.671738 26 C 4.023917 4.382675 4.427092 11.345553 4.659759 27 C 4.398080 4.502541 5.182015 11.509317 4.788081 28 C 5.483870 5.080345 6.531502 12.822274 5.635633 29 C 6.176474 5.530731 7.208145 13.915481 6.306683 30 C 5.916764 5.429111 6.690576 13.790394 6.209235 31 C 4.909449 4.874156 5.366030 12.572103 5.435024 32 H 2.101052 2.151162 6.370068 9.682548 1.081941 33 H 3.232416 2.149299 6.169745 12.299348 3.147101 34 H 3.261640 5.056507 1.907528 8.163358 4.409255 35 H 5.086753 6.131431 3.322087 10.947835 6.144543 36 H 6.908176 8.932343 3.350784 7.717407 8.207322 37 H 6.921475 9.124518 4.073546 5.635895 8.124810 38 H 8.109806 10.340675 5.835958 3.493170 9.151540 39 H 6.645485 8.712839 4.891961 3.494529 7.514760 40 H 5.142435 7.241762 2.525466 5.647407 6.240635 41 H 4.189419 4.576451 4.923845 10.699613 4.596019 42 H 7.124386 6.257633 8.281162 14.916465 7.132412 43 H 6.713678 6.095002 7.452702 14.704880 6.976501 44 H 3.262705 3.955250 4.086056 10.978988 4.118074 45 H 2.525007 4.187244 2.767008 9.223776 3.752447 46 H 5.647718 6.984983 2.990160 9.638255 6.683347 47 H 6.642694 7.932479 3.470413 10.546368 7.752711 48 H 6.086796 6.954801 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392783 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900997 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214495 4.789565 4.817749 3.915583 4.672553 18 C 6.680886 4.387790 4.270168 3.670775 4.346704 19 C 10.393927 8.972060 8.928114 8.919972 9.263386 20 C 7.399986 5.369007 5.282848 4.933551 5.478301 21 C 8.386633 6.411892 6.528380 6.146315 6.769075 22 C 9.268721 7.492014 7.594976 7.344615 7.885199 23 C 9.275044 7.683406 7.629075 7.543388 7.934278 24 C 8.392700 6.839682 6.597963 6.599050 6.872941 25 C 7.414246 5.641178 5.342740 5.237073 5.562511 26 C 3.319157 2.518453 1.525002 2.538018 2.997947 27 C 3.751895 3.587976 2.534604 3.622777 3.664325 28 C 4.416127 4.729768 3.809702 4.770120 4.655321 29 C 4.715268 5.090069 4.354538 5.125933 5.093477 30 C 4.372320 4.400175 3.851719 4.424445 4.634194 31 C 3.676390 3.114030 2.564716 3.127938 3.614971 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601234 4.874320 5.925273 34 H 4.413544 2.665744 1.923669 2.470586 3.066013 35 H 4.906288 2.736235 2.168904 1.093369 2.154248 36 H 8.131672 5.747490 5.877042 4.951741 5.671674 37 H 8.625554 6.564927 6.820721 6.312901 7.046794 38 H 10.103851 8.352780 8.556534 8.275336 8.863583 39 H 8.645528 7.296844 6.939096 7.074748 7.214823 40 H 6.868788 5.155099 4.627086 4.613639 4.791245 41 H 4.046701 3.828659 2.726203 3.862672 3.817607 42 H 5.547964 6.138367 5.438428 6.176509 6.056792 43 H 5.013812 5.081042 4.701132 5.099704 5.346585 44 H 2.717333 1.091099 2.189648 2.811387 4.223509 45 H 3.299566 1.091280 2.177376 2.732846 4.178948 46 H 6.091042 4.227281 2.788534 2.170420 1.092464 47 H 6.849698 4.710597 3.515006 2.171285 1.092981 48 H 5.882891 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699282 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028544 2.502848 3.717706 1.403228 22 C 5.979266 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764113 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236187 6.550398 10.519815 7.365668 28 C 6.126852 8.529533 7.903410 11.853924 8.745428 29 C 6.579276 8.992560 8.553449 12.907453 9.546681 30 C 5.875430 8.224404 7.967953 12.731050 9.097490 31 C 4.534316 6.862769 6.616151 11.491816 7.770047 32 H 6.777138 7.955806 7.073273 8.927366 7.172769 33 H 5.731594 7.623524 7.225564 11.306784 8.092714 34 H 2.423631 4.173433 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216019 6.607627 2.940729 37 H 4.829019 2.741452 2.729871 4.583060 2.163392 38 H 6.866427 5.069176 4.648109 2.675454 3.408065 39 H 6.187450 5.883544 4.634032 2.675957 3.408612 40 H 3.784441 4.035261 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269363 9.753092 6.897770 42 H 7.643366 10.059193 9.629702 13.924447 10.616715 43 H 6.521786 8.787395 8.671921 13.627367 9.876298 44 H 3.380033 5.139839 5.009021 9.885454 6.130867 45 H 2.556541 3.927162 3.540192 8.132907 4.485798 46 H 2.766994 4.796202 4.187643 8.573823 5.083994 47 H 2.690435 4.482109 4.395356 9.435817 5.582033 48 H 3.436360 5.706858 5.403215 10.241555 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036480 9.077455 9.031273 7.922561 6.712386 27 C 8.698282 9.605504 9.359302 8.137002 7.052970 28 C 10.081533 10.988731 10.717730 9.473250 8.413843 29 C 10.846831 11.853708 11.708771 10.518601 9.377761 30 C 10.332356 11.439383 11.457455 10.361839 9.131771 31 C 8.978989 10.110014 10.189889 9.146946 7.885047 32 H 7.948454 8.400359 8.132902 7.369508 6.859027 33 H 9.105693 10.072796 10.137517 9.239039 8.180495 34 H 5.103344 5.998943 5.846432 4.729968 3.535819 35 H 6.804418 8.074366 8.403206 7.546280 6.171287 36 H 2.932190 4.252796 5.275706 5.288978 4.291944 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247794 9.040387 8.663088 7.389021 6.406314 42 H 11.923901 12.919675 12.745667 11.534792 10.415945 43 H 11.065119 12.224344 12.325167 11.275105 10.012322 44 H 7.095368 8.254100 8.567409 7.791191 6.554820 45 H 5.426156 6.526817 6.825769 6.107346 4.917482 46 H 6.440750 7.428329 7.307564 6.150641 4.920074 47 H 6.779484 7.936259 8.091764 7.127059 5.814712 48 H 7.831980 8.935014 8.935037 7.822235 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446002 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627985 5.616689 6.436704 7.198462 7.208004 33 H 3.174154 3.707424 4.121298 4.109425 3.623701 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302190 8.312496 9.600775 10.033373 9.220648 37 H 8.340762 9.143980 10.514598 11.166470 10.527505 38 H 10.055779 10.629493 12.015085 12.850795 12.390360 39 H 8.144732 8.174148 9.455688 10.593220 10.578456 40 H 5.893489 6.117419 7.455294 8.467898 8.313836 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995524 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438010 46 H 3.324184 3.653431 4.731985 5.436510 5.219835 47 H 4.007343 4.726427 5.637060 5.957003 5.402464 48 H 2.666406 3.192193 3.926361 4.232192 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472058 0.000000 33 H 3.117165 4.163173 0.000000 34 H 4.434974 5.040312 4.990435 0.000000 35 H 2.835358 7.123707 4.775683 3.474752 0.000000 36 H 7.860925 8.760482 8.544704 5.216190 5.207827 37 H 9.150419 8.403826 9.278509 5.631692 6.818150 38 H 11.044760 9.155416 10.910927 7.022428 8.942673 39 H 9.441219 7.423481 9.517783 5.019203 8.084083 40 H 7.126846 6.494721 7.597345 2.752223 5.630484 41 H 3.369651 5.280843 4.269606 3.172574 4.523807 42 H 3.390748 7.979718 4.876510 6.933496 6.066637 43 H 2.136503 7.996128 4.120422 6.556915 4.579108 44 H 2.813038 5.156231 2.674051 3.644860 2.556628 45 H 4.109386 4.602895 3.785356 2.558480 3.022900 46 H 4.246920 7.426667 6.270239 2.646018 3.063027 47 H 4.426127 8.601574 6.839896 3.874281 2.512201 48 H 3.062285 7.887494 5.749372 3.741841 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312217 0.000000 38 H 4.712216 2.456520 0.000000 39 H 6.302915 4.960174 4.306913 0.000000 40 H 4.764150 4.301287 4.959125 2.472274 0.000000 41 H 8.207929 8.804211 10.086101 7.324559 5.426001 42 H 11.096124 12.249520 13.922144 11.567800 9.485741 43 H 9.734639 11.177309 13.144232 11.543737 9.235792 44 H 6.030749 7.107326 9.061393 8.306303 6.113499 45 H 4.832547 5.528723 7.345107 6.678566 4.606648 46 H 5.807121 6.876368 8.453256 6.377336 4.041524 47 H 5.372216 6.965022 8.864981 7.545734 5.158396 48 H 6.703002 8.111955 9.924056 8.087245 5.702679 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482148 5.995939 4.538483 0.000000 45 H 4.566546 7.201886 6.089706 1.771813 0.000000 46 H 3.494517 6.390632 6.054385 4.766715 4.410453 47 H 4.896111 6.870050 5.981432 4.905123 4.824662 48 H 3.557312 5.128273 4.538815 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293475 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695212135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000025 -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 2.89D-15 for 192. 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 2.89D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2461 1408. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000090 0.000000730 0.000000281 2 9 0.000000274 0.000001107 0.000000653 3 9 -0.000000455 0.000000367 -0.000000120 4 8 -0.000000153 0.000000002 -0.000000281 5 7 0.000000786 0.000000020 0.000000226 6 7 0.000000858 -0.000000655 0.000000294 7 7 0.000000817 -0.000000468 0.000000219 8 7 -0.000000345 0.000000119 -0.000000055 9 7 -0.000000450 -0.000002032 -0.000001175 10 6 0.000000873 -0.000000944 0.000000350 11 6 0.000000910 -0.000000050 0.000000537 12 6 0.000000498 0.000000041 0.000000371 13 6 0.000000117 0.000000452 0.000000140 14 6 -0.000000194 0.000000605 0.000000201 15 6 -0.000000607 0.000000771 -0.000000017 16 6 0.000000002 0.000000393 0.000000067 17 6 0.000000037 0.000000310 0.000000058 18 6 -0.000000102 -0.000000158 -0.000000036 19 6 -0.000000250 -0.000001791 -0.000000863 20 6 -0.000000201 -0.000000459 -0.000000281 21 6 -0.000000036 -0.000000640 -0.000000406 22 6 -0.000000069 -0.000001031 -0.000000546 23 6 -0.000000412 -0.000001242 -0.000000755 24 6 -0.000000511 -0.000001124 -0.000000862 25 6 -0.000000378 -0.000000753 -0.000000509 26 6 0.000000030 0.000000502 0.000000257 27 6 -0.000000206 0.000000357 0.000000007 28 6 -0.000000261 0.000000502 0.000000147 29 6 -0.000000103 0.000000925 0.000000311 30 6 0.000000095 0.000001098 0.000000486 31 6 0.000000133 0.000000922 0.000000479 32 1 0.000001044 -0.000001106 0.000000121 33 1 0.000000953 0.000000168 0.000000686 34 1 -0.000000219 -0.000000166 -0.000000027 35 1 -0.000000041 0.000000949 0.000000388 36 1 0.000000053 0.000000257 0.000000158 37 1 0.000000120 -0.000000440 -0.000000127 38 1 0.000000031 -0.000001176 -0.000000495 39 1 -0.000000613 -0.000001343 -0.000000930 40 1 -0.000000532 -0.000000620 -0.000000576 41 1 -0.000000327 0.000000065 -0.000000178 42 1 -0.000000146 0.000001040 0.000000376 43 1 0.000000193 0.000001388 0.000000729 44 1 0.000000642 0.000000461 0.000000546 45 1 0.000000522 0.000000078 0.000000384 46 1 -0.000000809 0.000000551 -0.000000250 47 1 -0.000000800 0.000001018 -0.000000023 48 1 -0.000000682 0.000000998 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 RMS 0.000000607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000043 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= -8.46D-11 DEPred=-2.04D-11 R= 4.16D+00 Trust test= 4.16D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00190 0.00264 0.00303 0.00398 0.00474 Eigenvalues --- 0.00801 0.00945 0.01218 0.01406 0.01626 Eigenvalues --- 0.01797 0.01917 0.02042 0.02068 0.02079 Eigenvalues --- 0.02128 0.02140 0.02167 0.02175 0.02185 Eigenvalues --- 0.02191 0.02202 0.02209 0.02225 0.02229 Eigenvalues --- 0.02237 0.02253 0.02266 0.02300 0.02398 Eigenvalues --- 0.02485 0.02495 0.03112 0.04626 0.04629 Eigenvalues --- 0.04901 0.05103 0.05433 0.05539 0.05581 Eigenvalues --- 0.05739 0.06007 0.06555 0.06720 0.07086 Eigenvalues --- 0.07408 0.08538 0.08558 0.09846 0.12595 Eigenvalues --- 0.14962 0.15544 0.15824 0.15875 0.15955 Eigenvalues --- 0.15996 0.15999 0.16001 0.16004 0.16013 Eigenvalues --- 0.16021 0.16108 0.16168 0.16859 0.18451 Eigenvalues --- 0.18878 0.19287 0.20718 0.22014 0.22126 Eigenvalues --- 0.22365 0.22939 0.23056 0.23350 0.23845 Eigenvalues --- 0.24003 0.24624 0.24737 0.24850 0.24968 Eigenvalues --- 0.25079 0.25122 0.25804 0.26052 0.26720 Eigenvalues --- 0.27402 0.29180 0.29383 0.29482 0.31093 Eigenvalues --- 0.32397 0.33486 0.34438 0.34488 0.34524 Eigenvalues --- 0.34595 0.34694 0.34816 0.35273 0.35340 Eigenvalues --- 0.35414 0.35452 0.35470 0.35491 0.35575 Eigenvalues --- 0.35695 0.35961 0.35976 0.36374 0.36814 Eigenvalues --- 0.39721 0.40320 0.40966 0.41777 0.42334 Eigenvalues --- 0.42879 0.44135 0.45365 0.45715 0.46542 Eigenvalues --- 0.46735 0.46817 0.47488 0.47551 0.47842 Eigenvalues --- 0.47988 0.48383 0.49188 0.50838 0.51562 Eigenvalues --- 0.52267 0.53683 0.54163 0.56051 0.59260 Eigenvalues --- 0.63232 0.67540 1.25955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.74677645D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89795770D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 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D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000024 0.000004 NO Predicted change in Energy=-1.020486D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979391 6.699118 2 9 0 -1.993587 10.817058 2.790058 3 9 0 2.391081 9.345647 -0.041699 4 8 0 1.083796 8.428312 4.480285 5 7 0 1.110953 11.214349 5.090829 6 7 0 2.125215 10.941052 5.939610 7 7 0 2.681777 12.650528 4.565858 8 7 0 -0.489283 7.380108 6.492277 9 7 0 3.766232 4.199924 11.972469 10 6 0 3.039711 11.827073 5.584911 11 6 0 1.460311 12.231184 4.281565 12 6 0 -0.109733 10.439016 5.114066 13 6 0 -0.053226 9.196319 4.182439 14 6 0 -1.352498 8.344418 4.379583 15 6 0 -1.369604 7.119273 3.455853 16 6 0 -1.475247 7.895611 5.810157 17 6 0 -2.183635 7.277657 8.054229 18 6 0 -0.864002 7.030442 7.772138 19 6 0 2.981161 4.681982 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110538 6.363059 10.063674 22 6 0 0.820059 5.787231 10.912891 23 6 0 2.016352 5.273840 10.389998 24 6 0 2.265933 5.345784 9.012362 25 6 0 1.325522 5.921020 8.171986 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188209 9.284997 1.974455 28 6 0 1.302800 9.709727 0.659452 29 6 0 0.338854 10.493383 0.044094 30 6 0 -0.779689 10.860659 0.785680 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997086 11.884014 6.085698 33 1 0 0.802712 12.631583 3.522668 34 1 0 0.898809 7.980884 5.329979 35 1 0 -2.210899 8.979279 4.143884 36 1 0 -2.733830 7.070002 8.960798 37 1 0 -1.020621 6.776499 10.485654 38 1 0 0.630895 5.740003 11.979865 39 1 0 3.190900 4.948751 8.607952 40 1 0 1.514029 5.969860 7.105426 41 1 0 1.960923 8.672309 2.421530 42 1 0 0.461934 10.806430 -0.986570 43 1 0 -1.566284 11.471867 0.357105 44 1 0 -0.941654 11.087916 4.835976 45 1 0 -0.251922 10.115137 6.146430 46 1 0 -0.489820 6.497030 3.635495 47 1 0 -2.264909 6.519238 3.637491 48 1 0 -1.371359 7.427246 2.407450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927237 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795710 0.000000 5 N 5.446905 3.884528 5.610135 2.852281 0.000000 6 N 5.938296 5.186481 6.196133 3.086753 1.350499 7 N 7.632937 5.326735 5.677704 4.515305 2.192189 8 N 2.556056 5.270862 7.406260 2.760692 4.384771 9 N 9.349247 12.699554 13.141909 9.011524 10.178883 10 C 7.218609 5.845120 6.183602 4.073988 2.083184 11 C 6.596199 4.019174 5.280461 3.826629 1.345701 12 C 4.088690 3.015433 5.833647 2.422627 1.446290 13 C 4.036800 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715556 3.808707 5.597532 2.963480 5.059245 16 C 1.737249 4.233737 7.162075 2.932752 4.268476 17 C 1.714649 6.346257 9.526209 4.977267 5.927360 18 C 2.543235 6.358895 8.775636 4.072377 5.347424 19 C 8.188894 11.583015 12.242486 7.976890 9.179140 20 C 3.982879 7.642661 9.472171 4.749098 6.060093 21 C 4.699298 8.734385 10.829243 6.071733 7.053811 22 C 6.073852 9.959728 11.624693 6.958684 7.964587 23 C 6.764698 10.225750 11.204479 6.763510 8.011903 24 C 6.297186 9.316405 9.899020 5.607062 7.152094 25 C 4.981851 7.997051 8.962595 4.469183 6.128532 26 C 5.267916 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035933 4.683780 29 C 7.843983 3.617370 2.352932 4.949672 5.156109 30 C 6.931673 2.343710 3.610207 4.799895 4.715287 31 C 5.611304 1.354449 4.068829 3.688062 3.682868 32 H 8.006219 6.920101 6.824042 4.796507 3.125377 33 H 6.777310 3.412991 5.101471 4.320131 2.136046 34 H 4.099658 4.781322 5.739720 0.977953 3.249230 35 H 2.845765 2.292924 6.231497 3.357343 4.114237 36 H 2.448640 7.257164 10.606046 6.041049 6.850886 37 H 4.423487 8.746141 11.360696 6.574307 7.303579 38 H 6.770154 10.822059 12.673474 7.979713 8.812363 39 H 7.122451 9.755194 9.735958 5.795245 7.480244 40 H 4.926379 7.377066 7.952770 3.622216 5.632561 41 H 6.561040 4.513747 2.589579 2.251079 3.782799 42 H 8.877447 4.504732 2.597744 5.994053 6.125553 43 H 7.374025 2.555508 4.510054 5.769469 5.444452 44 H 4.150911 2.316400 6.159085 3.361913 2.072228 45 H 3.497173 3.845949 6.772778 2.721316 2.044502 46 H 4.208566 4.651744 5.471377 2.630549 5.189757 47 H 3.463581 4.388965 6.572920 3.945718 5.962609 48 H 4.611341 3.467619 4.882064 3.365496 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452119 6.445467 0.000000 9 N 9.194082 11.289228 7.632528 0.000000 10 C 1.321798 1.358184 5.749140 9.975076 0.000000 11 C 2.203554 1.322365 5.676363 11.356427 2.087228 12 C 2.434862 3.603310 3.376454 10.049233 3.473816 13 C 3.298083 4.422535 2.970542 10.011834 4.295819 14 C 4.612015 5.903614 2.477601 10.051376 5.733516 15 C 5.743588 6.945544 3.172203 10.364950 6.792520 16 C 4.717499 6.437264 1.305051 8.894117 5.990992 17 C 6.038068 8.044173 2.306734 7.760539 7.353780 18 C 5.252280 7.378221 1.378667 6.862484 6.559772 19 C 8.260731 10.412962 6.486681 1.163207 9.126257 20 C 5.642883 7.882519 2.462903 5.393134 6.868958 21 C 6.554732 8.806547 3.732655 4.832391 7.735557 22 C 7.280030 9.531825 4.877854 3.510297 8.354276 23 C 7.206601 9.422257 5.089872 2.592218 8.190299 24 C 6.385031 8.561753 4.252119 3.510859 7.372466 25 C 5.551912 7.754345 2.871215 4.833520 6.671796 26 C 4.023904 4.382675 4.427093 11.345556 4.659749 27 C 4.398062 4.502545 5.182017 11.509321 4.788068 28 C 5.483849 5.080344 6.531503 12.822277 5.635616 29 C 6.176455 5.530724 7.208145 13.915484 6.306664 30 C 5.916749 5.429099 6.690577 13.790397 6.209218 31 C 4.909437 4.874147 5.366030 12.572106 5.435011 32 H 2.101052 2.151162 6.370085 9.682593 1.081941 33 H 3.232416 2.149299 6.169750 12.299369 3.147101 34 H 3.261643 5.056524 1.907529 8.163360 4.409266 35 H 5.086754 6.131428 3.322087 10.947835 6.144543 36 H 6.908178 8.932333 3.350784 7.717404 8.207321 37 H 6.921438 9.124470 4.073540 5.635896 8.124770 38 H 8.109784 10.340648 5.835955 3.493170 9.151517 39 H 6.645555 8.712928 4.891965 3.494528 7.514849 40 H 5.142511 7.241849 2.525472 5.647407 6.240723 41 H 4.189400 4.576462 4.923847 10.699617 4.596009 42 H 7.124366 6.257624 8.281163 14.916468 7.132392 43 H 6.713664 6.094987 7.452702 14.704883 6.976483 44 H 3.262707 3.955246 4.086051 10.978988 4.118073 45 H 2.525012 4.187243 2.767008 9.223776 3.752450 46 H 5.647715 6.984994 2.990156 9.638248 6.683351 47 H 6.642694 7.932483 3.470410 10.546362 7.752713 48 H 6.086790 6.954805 4.179245 11.326961 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901004 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969526 2.522588 1.504339 2.481252 17 C 7.214483 4.789554 4.817745 3.915583 4.672558 18 C 6.680886 4.387784 4.270166 3.670775 4.346705 19 C 10.393948 8.972063 8.928116 8.919972 9.263382 20 C 7.399993 5.369003 5.282847 4.933551 5.478300 21 C 8.386611 6.411868 6.528367 6.146311 6.769078 22 C 9.268708 7.491995 7.594966 7.344612 7.885200 23 C 9.275062 7.683407 7.629076 7.543387 7.934274 24 C 8.392746 6.839701 6.597975 6.599052 6.872932 25 C 7.414291 5.641199 5.342754 5.237076 5.562502 26 C 3.319163 2.518453 1.525002 2.538019 2.997950 27 C 3.751908 3.587975 2.534604 3.622778 3.664329 28 C 4.416137 4.729767 3.809702 4.770121 4.655325 29 C 4.715271 5.090069 4.354538 5.125933 5.093481 30 C 4.372317 4.400176 3.851719 4.424445 4.634197 31 C 3.676387 3.114031 2.564716 3.127938 3.614974 32 H 3.132196 4.460723 5.220261 6.637591 7.643311 33 H 1.081055 2.858750 3.601245 4.874323 5.925283 34 H 4.413560 2.665744 1.923670 2.470586 3.066011 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131656 5.747477 5.877038 4.951741 5.671680 37 H 8.625505 6.564885 6.820697 6.312893 7.046800 38 H 10.103820 8.352752 8.556518 8.275331 8.863587 39 H 8.645600 7.296878 6.939118 7.074752 7.214811 40 H 6.868861 5.155141 4.627114 4.613645 4.791229 41 H 4.046719 3.828658 2.726203 3.862673 3.817611 42 H 5.547966 6.138368 5.438428 6.176510 6.056796 43 H 5.013804 5.081043 4.701132 5.099704 5.346587 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177376 2.732849 4.178949 46 H 6.091054 4.227280 2.788535 2.170420 1.092464 47 H 6.849703 4.710597 3.515007 2.171285 1.092981 48 H 5.882898 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424894 23 C 6.327709 5.206822 4.270279 1.429011 2.800917 24 C 5.545463 4.944574 3.764667 2.452433 2.425319 25 C 4.161917 3.764109 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290605 6.763101 27 C 4.872064 7.236187 6.550398 10.519818 7.365668 28 C 6.126853 8.529532 7.903410 11.853928 8.745429 29 C 6.579276 8.992559 8.553449 12.907456 9.546682 30 C 5.875430 8.224401 7.967952 12.731053 9.097489 31 C 4.534315 6.862765 6.616149 11.491818 7.770046 32 H 6.777146 7.955813 7.073289 8.927409 7.172792 33 H 5.731591 7.623506 7.225560 11.306802 8.092716 34 H 2.423631 4.173432 3.158319 7.100101 3.772272 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829014 2.741458 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187453 5.883539 4.634031 2.675956 3.408612 40 H 3.784444 4.035255 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753096 6.897772 42 H 7.643366 10.059191 9.629702 13.924450 10.616715 43 H 6.521785 8.787391 8.671919 13.627369 9.876297 44 H 3.380024 5.139820 5.009009 9.885453 6.130859 45 H 2.556540 3.927150 3.540185 8.132906 4.485793 46 H 2.766994 4.796207 4.187644 8.573817 5.083992 47 H 2.690436 4.482117 4.395358 9.435812 5.582032 48 H 3.436360 5.706862 5.403215 10.241550 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036469 9.077446 9.031275 7.922574 6.712399 27 C 8.698272 9.605495 9.359304 8.137015 7.052984 28 C 10.081523 10.988723 10.717732 9.473264 8.413857 29 C 10.846821 11.853699 11.708773 10.518614 9.377774 30 C 10.332344 11.439373 11.457457 10.361851 9.131783 31 C 8.978977 10.110005 10.189890 9.146958 7.885059 32 H 7.948447 8.400361 8.132940 7.369579 6.859092 33 H 9.105667 10.072778 10.137531 9.239081 8.180534 34 H 5.103333 5.998935 5.846433 4.729981 3.535834 35 H 6.804414 8.074363 8.403206 7.546283 6.171291 36 H 2.932194 4.252798 5.275702 5.288971 4.291937 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247784 9.040379 8.663091 7.389036 6.406330 42 H 11.923891 12.919667 12.745669 11.534804 10.415957 43 H 11.065108 12.224334 12.325168 11.275117 10.012333 44 H 7.095341 8.254078 8.567406 7.791206 6.554835 45 H 5.426129 6.526796 6.825766 6.107363 4.917501 46 H 6.440753 7.428331 7.307559 6.150630 4.920062 47 H 6.779494 7.936265 8.091759 7.127044 5.814697 48 H 7.831981 8.935014 8.935033 7.822227 6.540012 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627973 5.616671 6.436680 7.198437 7.207983 33 H 3.174171 3.707453 4.121328 4.109446 3.623710 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059845 4.106761 36 H 7.302187 8.312495 9.600774 10.033371 9.220645 37 H 8.340740 9.143960 10.514579 11.166449 10.527483 38 H 10.055763 10.629478 12.015071 12.850780 12.390345 39 H 8.144754 8.174172 9.455711 10.593242 10.578477 40 H 5.893516 6.117447 7.455320 8.467922 8.313858 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995528 4.059898 45 H 3.463033 4.490933 5.717381 6.142523 5.438013 46 H 3.324188 3.653436 4.731991 5.436515 5.219839 47 H 4.007345 4.726430 5.637064 5.957006 5.402466 48 H 2.666408 3.192196 3.926365 4.232196 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472043 0.000000 33 H 3.117170 4.163172 0.000000 34 H 4.434974 5.040323 4.990452 0.000000 35 H 2.835357 7.123707 4.775677 3.474752 0.000000 36 H 7.860921 8.760488 8.544681 5.216188 5.207827 37 H 9.150396 8.403791 9.278455 5.631673 6.818142 38 H 11.044744 9.155399 10.910893 7.022415 8.942668 39 H 9.441239 7.423582 9.517850 5.019225 8.084089 40 H 7.126869 6.494816 7.597413 2.752258 5.630491 41 H 3.369651 5.280827 4.269639 3.172574 4.523808 42 H 3.390748 7.979690 4.876530 6.933496 6.066636 43 H 2.136503 7.996107 4.120422 6.556915 4.579107 44 H 2.813042 5.156232 2.674041 3.644859 2.556624 45 H 4.109389 4.602899 3.785351 2.558478 3.022906 46 H 4.246923 7.426669 6.270257 2.646014 3.063027 47 H 4.426128 8.601577 6.839902 3.874279 2.512201 48 H 3.062288 7.887489 5.749385 3.741838 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312232 0.000000 38 H 4.712222 2.456521 0.000000 39 H 6.302906 4.960175 4.306913 0.000000 40 H 4.764139 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804192 10.086087 7.324585 5.426032 42 H 11.096123 12.249500 13.922129 11.567822 9.485764 43 H 9.734635 11.177287 13.144216 11.543757 9.235813 44 H 6.030729 7.107279 9.061360 8.306332 6.113532 45 H 4.832534 5.528677 7.345075 6.678596 4.606688 46 H 5.807128 6.876376 8.453260 6.377319 4.041503 47 H 5.372227 6.965039 8.864992 7.545711 5.158368 48 H 6.703008 8.111958 9.924058 8.087235 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995943 4.538487 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494523 6.390638 6.054389 4.766712 4.410452 47 H 4.896114 6.870054 5.981434 4.905119 4.824664 48 H 3.557314 5.128277 4.538819 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692850082 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000019 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 2747. 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 3.55D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2213 1157. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000067 0.000000673 0.000000377 2 9 0.000000357 0.000001084 0.000000668 3 9 -0.000000413 0.000000336 -0.000000125 4 8 -0.000000093 -0.000000097 -0.000000095 5 7 0.000000556 -0.000000300 0.000000448 6 7 0.000000713 -0.000000500 0.000000168 7 7 0.000001248 -0.000000561 0.000000531 8 7 -0.000000128 0.000000039 -0.000000198 9 7 -0.000000424 -0.000002049 -0.000001152 10 6 0.000000939 -0.000000652 0.000000105 11 6 0.000000916 -0.000000152 0.000000503 12 6 0.000000519 0.000000215 0.000000342 13 6 -0.000000018 0.000000324 0.000000171 14 6 -0.000000187 0.000000613 0.000000166 15 6 -0.000000655 0.000000863 -0.000000016 16 6 -0.000000178 0.000000487 0.000000138 17 6 -0.000000122 0.000000282 0.000000080 18 6 -0.000000164 -0.000000012 -0.000000052 19 6 -0.000000398 -0.000001675 -0.000000998 20 6 -0.000000176 -0.000000494 -0.000000361 21 6 -0.000000067 -0.000000651 -0.000000275 22 6 -0.000000092 -0.000001080 -0.000000519 23 6 -0.000000256 -0.000001334 -0.000000722 24 6 -0.000000434 -0.000001131 -0.000000711 25 6 -0.000000407 -0.000000706 -0.000000589 26 6 -0.000000042 0.000000539 0.000000199 27 6 -0.000000190 0.000000327 0.000000022 28 6 -0.000000300 0.000000570 0.000000065 29 6 -0.000000085 0.000000895 0.000000330 30 6 0.000000086 0.000001084 0.000000566 31 6 0.000000069 0.000000925 0.000000455 32 1 0.000000969 -0.000001139 0.000000100 33 1 0.000000867 0.000000230 0.000000579 34 1 -0.000000155 -0.000000146 -0.000000145 35 1 -0.000000021 0.000000943 0.000000382 36 1 0.000000008 0.000000268 0.000000110 37 1 0.000000126 -0.000000487 -0.000000125 38 1 0.000000003 -0.000001182 -0.000000504 39 1 -0.000000610 -0.000001311 -0.000000955 40 1 -0.000000498 -0.000000595 -0.000000575 41 1 -0.000000333 0.000000053 -0.000000164 42 1 -0.000000148 0.000001047 0.000000368 43 1 0.000000204 0.000001388 0.000000724 44 1 0.000000636 0.000000475 0.000000604 45 1 0.000000527 0.000000045 0.000000327 46 1 -0.000000771 0.000000533 -0.000000233 47 1 -0.000000771 0.000001035 -0.000000024 48 1 -0.000000675 0.000000984 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002049 RMS 0.000000605 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 0.000000034 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= 3.37D-11 DEPred=-1.02D-11 R=-3.30D+00 Trust test=-3.30D+00 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 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 --- 0.00191 0.00256 0.00307 0.00400 0.00496 Eigenvalues --- 0.00797 0.00941 0.01204 0.01413 0.01624 Eigenvalues --- 0.01797 0.01917 0.02041 0.02068 0.02078 Eigenvalues --- 0.02129 0.02140 0.02166 0.02175 0.02185 Eigenvalues --- 0.02191 0.02202 0.02209 0.02226 0.02229 Eigenvalues --- 0.02236 0.02253 0.02266 0.02300 0.02397 Eigenvalues --- 0.02484 0.02495 0.03107 0.04621 0.04631 Eigenvalues --- 0.04877 0.05100 0.05441 0.05539 0.05579 Eigenvalues --- 0.05758 0.05996 0.06545 0.06721 0.07091 Eigenvalues --- 0.07409 0.08535 0.08563 0.09839 0.12596 Eigenvalues --- 0.14966 0.15540 0.15815 0.15865 0.15954 Eigenvalues --- 0.15996 0.15999 0.16001 0.16004 0.16013 Eigenvalues --- 0.16020 0.16107 0.16170 0.16871 0.18399 Eigenvalues --- 0.18854 0.19295 0.20664 0.22008 0.22089 Eigenvalues --- 0.22325 0.22935 0.23033 0.23361 0.23854 Eigenvalues --- 0.24001 0.24616 0.24734 0.24845 0.24969 Eigenvalues --- 0.25078 0.25126 0.25808 0.26062 0.26694 Eigenvalues --- 0.27393 0.29203 0.29385 0.29479 0.31102 Eigenvalues --- 0.32401 0.33491 0.34423 0.34482 0.34522 Eigenvalues --- 0.34583 0.34694 0.34815 0.35271 0.35340 Eigenvalues --- 0.35414 0.35452 0.35470 0.35491 0.35577 Eigenvalues --- 0.35694 0.35963 0.35998 0.36375 0.36815 Eigenvalues --- 0.39716 0.40308 0.40927 0.41771 0.42332 Eigenvalues --- 0.42865 0.44112 0.45363 0.45696 0.46545 Eigenvalues --- 0.46700 0.46815 0.47477 0.47552 0.47834 Eigenvalues --- 0.47986 0.48402 0.49173 0.50829 0.51520 Eigenvalues --- 0.52222 0.53680 0.54154 0.56066 0.59238 Eigenvalues --- 0.63277 0.67517 1.25937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.13516342D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91207874D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 -0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 0.00000 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0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-8.970371D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979385 6.699118 2 9 0 -1.993587 10.817064 2.790059 3 9 0 2.391070 9.345635 -0.041705 4 8 0 1.083792 8.428313 4.480284 5 7 0 1.110961 11.214344 5.090830 6 7 0 2.125212 10.941048 5.939624 7 7 0 2.681804 12.650502 4.565856 8 7 0 -0.489285 7.380115 6.492279 9 7 0 3.766242 4.199941 11.972470 10 6 0 3.039721 11.827056 5.584922 11 6 0 1.460337 12.231165 4.281556 12 6 0 -0.109731 10.439021 5.114064 13 6 0 -0.053229 9.196322 4.182438 14 6 0 -1.352502 8.344424 4.379586 15 6 0 -1.369614 7.119280 3.455854 16 6 0 -1.475250 7.895616 5.810159 17 6 0 -2.183640 7.277649 8.054227 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681996 11.262305 20 6 0 0.123672 6.433772 8.681939 21 6 0 -0.110554 6.363027 10.063670 22 6 0 0.820045 5.787201 10.912887 23 6 0 2.016356 5.273850 10.389999 24 6 0 2.265953 5.345828 9.012367 25 6 0 1.325540 5.921060 8.171991 26 6 0 0.071670 9.646019 2.730611 27 6 0 1.188202 9.284992 1.974452 28 6 0 1.302792 9.709720 0.659448 29 6 0 0.338848 10.493379 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997091 11.883994 6.085718 33 1 0 0.802749 12.631561 3.522648 34 1 0 0.898806 7.980887 5.329979 35 1 0 -2.210902 8.979288 4.143889 36 1 0 -2.733836 7.069990 8.960794 37 1 0 -1.020653 6.776435 10.485648 38 1 0 0.630868 5.739946 11.979857 39 1 0 3.190934 4.948825 8.607960 40 1 0 1.514059 5.969926 7.105434 41 1 0 1.960915 8.672302 2.421527 42 1 0 0.461927 10.806424 -0.986574 43 1 0 -1.566286 11.471870 0.357105 44 1 0 -0.941647 11.087926 4.835971 45 1 0 -0.251924 10.115143 6.146428 46 1 0 -0.489831 6.497035 3.635493 47 1 0 -2.264920 6.519246 3.637495 48 1 0 -1.371371 7.427253 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927244 0.000000 3 F 8.717677 5.423025 0.000000 4 O 4.639108 4.246559 4.795711 0.000000 5 N 5.446915 3.884532 5.610139 2.852276 0.000000 6 N 5.938297 5.186486 6.196153 3.086757 1.350499 7 N 7.632948 5.326746 5.677700 4.515290 2.192189 8 N 2.556056 5.270862 7.406258 2.760691 4.384765 9 N 9.349248 12.699551 13.141905 9.011520 10.178867 10 C 7.218613 5.845129 6.183618 4.073983 2.083185 11 C 6.596215 4.019183 5.280448 3.826613 1.345701 12 C 4.088701 3.015432 5.833648 2.422627 1.446290 13 C 4.036804 2.886263 4.882651 1.404054 2.500586 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715550 3.808705 5.597528 2.963482 5.059243 16 C 1.737249 4.233738 7.162074 2.932752 4.268475 17 C 1.714648 6.346262 9.526209 4.977269 5.927368 18 C 2.543235 6.358898 8.775635 4.072377 5.347424 19 C 8.188895 11.583013 12.242483 7.976887 9.179126 20 C 3.982879 7.642662 9.472170 4.749097 6.060089 21 C 4.699297 8.734396 10.829251 6.071743 7.053831 22 C 6.073851 9.959737 11.624700 6.958693 7.964600 23 C 6.764699 10.225749 11.204476 6.763508 8.011892 24 C 6.297188 9.316395 9.899006 5.607048 7.152058 25 C 4.981853 7.997040 8.962582 4.469167 6.128496 26 C 5.267919 2.374904 3.627062 2.359779 3.018344 27 C 6.424960 3.624395 2.348501 2.650282 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683785 29 C 7.843985 3.617370 2.352932 4.949672 5.156115 30 C 6.931677 2.343710 3.610208 4.799895 4.715293 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006219 6.920110 6.824066 4.796505 3.125377 33 H 6.777331 3.413002 5.101439 4.320110 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292925 6.231497 3.357343 4.114237 36 H 2.448639 7.257169 10.606046 6.041051 6.850895 37 H 4.423486 8.746163 11.360713 6.574327 7.303621 38 H 6.770153 10.822074 12.673487 7.979727 8.812390 39 H 7.122453 9.755176 9.735935 5.795221 7.480189 40 H 4.926382 7.377045 7.952746 3.622183 5.632499 41 H 6.561039 4.513746 2.589579 2.251079 3.782801 42 H 8.877448 4.504732 2.597744 5.994053 6.125559 43 H 7.374030 2.555509 4.510054 5.769469 5.444458 44 H 4.150930 2.316398 6.159082 3.361913 2.072229 45 H 3.497182 3.845945 6.772780 2.721318 2.044502 46 H 4.208559 4.651741 5.471371 2.630550 5.189754 47 H 3.463570 4.388965 6.572916 3.945719 5.962608 48 H 4.611335 3.467616 4.882061 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452108 6.445455 0.000000 9 N 9.194059 11.289194 7.632529 0.000000 10 C 1.321798 1.358184 5.749127 9.975043 0.000000 11 C 2.203554 1.322366 5.676355 11.356404 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733514 15 C 5.743590 6.945538 3.172206 10.364955 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038066 8.044179 2.306734 7.760541 7.353779 18 C 5.252272 7.378216 1.378668 6.862484 6.559763 19 C 8.260710 10.412931 6.486681 1.163207 9.126225 20 C 5.642871 7.882506 2.462903 5.393135 6.868942 21 C 6.554746 8.806564 3.732658 4.832391 7.735569 22 C 7.280037 9.531833 4.877857 3.510297 8.354281 23 C 7.206582 9.422232 5.089873 2.592218 8.190271 24 C 6.384986 8.561697 4.252117 3.510859 7.372408 25 C 5.551867 7.754293 2.871212 4.833520 6.671742 26 C 4.023916 4.382675 4.427092 11.345553 4.659758 27 C 4.398079 4.502541 5.182015 11.509317 4.788080 28 C 5.483868 5.080344 6.531502 12.822274 5.635631 29 C 6.176472 5.530730 7.208145 13.915481 6.306681 30 C 5.916763 5.429109 6.690576 13.790394 6.209233 31 C 4.909448 4.874155 5.366030 12.572103 5.435023 32 H 2.101052 2.151162 6.370069 9.682551 1.081941 33 H 3.232416 2.149299 6.169745 12.299349 3.147101 34 H 3.261640 5.056508 1.907528 8.163358 4.409255 35 H 5.086753 6.131431 3.322087 10.947835 6.144543 36 H 6.908177 8.932343 3.350784 7.717407 8.207323 37 H 6.921474 9.124516 4.073546 5.635895 8.124809 38 H 8.109805 10.340674 5.835958 3.493170 9.151539 39 H 6.645489 8.712844 4.891961 3.494529 7.514764 40 H 5.142439 7.241767 2.525466 5.647407 6.240639 41 H 4.189417 4.576451 4.923845 10.699613 4.596017 42 H 7.124384 6.257631 8.281162 14.916465 7.132410 43 H 6.713677 6.095000 7.452702 14.704880 6.976499 44 H 3.262705 3.955250 4.086056 10.978987 4.118074 45 H 2.525008 4.187244 2.767008 9.223775 3.752447 46 H 5.647718 6.984984 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470413 10.546368 7.752711 48 H 6.086796 6.954801 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214495 4.789565 4.817749 3.915583 4.672553 18 C 6.680886 4.387790 4.270168 3.670775 4.346705 19 C 10.393928 8.972060 8.928114 8.919972 9.263386 20 C 7.399987 5.369006 5.282848 4.933551 5.478302 21 C 8.386632 6.411890 6.528379 6.146315 6.769075 22 C 9.268721 7.492013 7.594975 7.344615 7.885199 23 C 9.275045 7.683406 7.629074 7.543388 7.934278 24 C 8.392702 6.839682 6.597963 6.599050 6.872940 25 C 7.414249 5.641178 5.342740 5.237074 5.562511 26 C 3.319158 2.518453 1.525002 2.538018 2.997947 27 C 3.751896 3.587976 2.534604 3.622777 3.664326 28 C 4.416127 4.729768 3.809702 4.770120 4.655321 29 C 4.715268 5.090069 4.354538 5.125933 5.093477 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114030 2.564716 3.127938 3.614971 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601235 4.874320 5.925274 34 H 4.413545 2.665744 1.923669 2.470586 3.066013 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131671 5.747489 5.877042 4.951741 5.671675 37 H 8.625552 6.564924 6.820719 6.312900 7.046795 38 H 10.103850 8.352778 8.556533 8.275336 8.863584 39 H 8.645532 7.296845 6.939097 7.074748 7.214823 40 H 6.868791 5.155101 4.627087 4.613639 4.791244 41 H 4.046703 3.828659 2.726203 3.862672 3.817608 42 H 5.547964 6.138367 5.438428 6.176509 6.056793 43 H 5.013811 5.081042 4.701132 5.099704 5.346585 44 H 2.717333 1.091099 2.189648 2.811386 4.223508 45 H 3.299566 1.091280 2.177376 2.732846 4.178948 46 H 6.091043 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882891 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699282 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028544 2.502848 3.717706 1.403228 22 C 5.979266 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126852 8.529533 7.903410 11.853925 8.745428 29 C 6.579276 8.992561 8.553450 12.907453 9.546681 30 C 5.875430 8.224404 7.967953 12.731050 9.097490 31 C 4.534316 6.862769 6.616151 11.491816 7.770047 32 H 6.777139 7.955807 7.073275 8.927369 7.172771 33 H 5.731594 7.623523 7.225564 11.306785 8.092714 34 H 2.423631 4.173433 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741452 2.729871 4.583060 2.163391 38 H 6.866427 5.069177 4.648109 2.675454 3.408065 39 H 6.187450 5.883543 4.634032 2.675957 3.408612 40 H 3.784441 4.035261 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269363 9.753093 6.897771 42 H 7.643366 10.059193 9.629702 13.924447 10.616715 43 H 6.521786 8.787395 8.671921 13.627367 9.876298 44 H 3.380032 5.139837 5.009020 9.885453 6.130866 45 H 2.556541 3.927161 3.540192 8.132907 4.485798 46 H 2.766994 4.796202 4.187644 8.573823 5.083995 47 H 2.690435 4.482109 4.395357 9.435817 5.582033 48 H 3.436360 5.706858 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036480 9.077454 9.031273 7.922561 6.712386 27 C 8.698281 9.605503 9.359302 8.137002 7.052970 28 C 10.081532 10.988731 10.717730 9.473251 8.413844 29 C 10.846831 11.853707 11.708771 10.518602 9.377762 30 C 10.332355 11.439382 11.457455 10.361839 9.131771 31 C 8.978989 10.110014 10.189889 9.146946 7.885048 32 H 7.948454 8.400360 8.132905 7.369513 6.859031 33 H 9.105692 10.072794 10.137518 9.239041 8.180497 34 H 5.103343 5.998943 5.846432 4.729968 3.535819 35 H 6.804418 8.074366 8.403206 7.546280 6.171287 36 H 2.932190 4.252796 5.275706 5.288977 4.291944 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247793 9.040386 8.663088 7.389022 6.406315 42 H 11.923901 12.919675 12.745667 11.534792 10.415945 43 H 11.065119 12.224343 12.325167 11.275106 10.012322 44 H 7.095367 8.254098 8.567408 7.791191 6.554820 45 H 5.426154 6.526816 6.825768 6.107346 4.917483 46 H 6.440750 7.428330 7.307564 6.150641 4.920074 47 H 6.779485 7.936260 8.091764 7.127059 5.814712 48 H 7.831980 8.935015 8.935037 7.822235 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627984 5.616687 6.436701 7.198459 7.208002 33 H 3.174155 3.707426 4.121300 4.109427 3.623702 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302190 8.312496 9.600775 10.033373 9.220648 37 H 8.340761 9.143979 10.514597 11.166469 10.527504 38 H 10.055778 10.629492 12.015084 12.850794 12.390359 39 H 8.144733 8.174149 9.455689 10.593221 10.578457 40 H 5.893491 6.117420 7.455296 8.467899 8.313837 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995524 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324184 3.653431 4.731985 5.436511 5.219835 47 H 4.007343 4.726427 5.637060 5.957003 5.402464 48 H 2.666406 3.192194 3.926362 4.232192 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472057 0.000000 33 H 3.117165 4.163172 0.000000 34 H 4.434974 5.040313 4.990436 0.000000 35 H 2.835358 7.123707 4.775682 3.474752 0.000000 36 H 7.860925 8.760483 8.544703 5.216190 5.207827 37 H 9.150418 8.403826 9.278506 5.631691 6.818150 38 H 11.044759 9.155417 10.910925 7.022427 8.942673 39 H 9.441220 7.423487 9.517787 5.019204 8.084083 40 H 7.126847 6.494726 7.597349 2.752225 5.630484 41 H 3.369651 5.280841 4.269608 3.172574 4.523807 42 H 3.390748 7.979715 4.876512 6.933496 6.066637 43 H 2.136503 7.996126 4.120422 6.556915 4.579108 44 H 2.813039 5.156231 2.674050 3.644860 2.556627 45 H 4.109387 4.602896 3.785356 2.558480 3.022900 46 H 4.246920 7.426668 6.270240 2.646018 3.063027 47 H 4.426127 8.601575 6.839896 3.874281 2.512202 48 H 3.062285 7.887494 5.749373 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312218 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764149 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804210 10.086100 7.324560 5.426003 42 H 11.096124 12.249519 13.922143 11.567801 9.485742 43 H 9.734639 11.177308 13.144231 11.543738 9.235793 44 H 6.030748 7.107323 9.061391 8.306304 6.113500 45 H 4.832546 5.528720 7.345105 6.678567 4.606650 46 H 5.807122 6.876369 8.453257 6.377335 4.041523 47 H 5.372217 6.965023 8.864982 7.545733 5.158395 48 H 6.703002 8.111955 9.924057 8.087245 5.702679 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538483 0.000000 45 H 4.566546 7.201886 6.089706 1.771813 0.000000 46 H 3.494518 6.390633 6.054385 4.766714 4.410454 47 H 4.896111 6.870051 5.981432 4.905123 4.824663 48 H 3.557313 5.128274 4.538815 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293475 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695013300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000017 -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 3.11D-15 for 361. 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 3.11D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2423 1733. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000033 0.000000726 0.000000289 2 9 0.000000285 0.000001101 0.000000660 3 9 -0.000000452 0.000000364 -0.000000115 4 8 -0.000000141 -0.000000009 -0.000000228 5 7 0.000000747 -0.000000004 0.000000222 6 7 0.000000862 -0.000000689 0.000000324 7 7 0.000000836 -0.000000533 0.000000316 8 7 -0.000000250 0.000000100 -0.000000092 9 7 -0.000000380 -0.000002074 -0.000001112 10 6 0.000000908 -0.000000835 0.000000257 11 6 0.000000928 -0.000000008 0.000000488 12 6 0.000000466 0.000000078 0.000000365 13 6 0.000000083 0.000000391 0.000000144 14 6 -0.000000184 0.000000619 0.000000205 15 6 -0.000000624 0.000000784 -0.000000021 16 6 -0.000000102 0.000000425 0.000000062 17 6 -0.000000006 0.000000311 0.000000050 18 6 -0.000000137 -0.000000141 -0.000000006 19 6 -0.000000556 -0.000001602 -0.000001137 20 6 -0.000000190 -0.000000463 -0.000000306 21 6 -0.000000028 -0.000000651 -0.000000320 22 6 0.000000080 -0.000001102 -0.000000587 23 6 -0.000000292 -0.000001314 -0.000000677 24 6 -0.000000513 -0.000001148 -0.000000656 25 6 -0.000000332 -0.000000776 -0.000000520 26 6 0.000000017 0.000000518 0.000000242 27 6 -0.000000203 0.000000355 0.000000007 28 6 -0.000000259 0.000000516 0.000000128 29 6 -0.000000103 0.000000917 0.000000322 30 6 0.000000097 0.000001097 0.000000491 31 6 0.000000129 0.000000919 0.000000481 32 1 0.000001034 -0.000001125 0.000000128 33 1 0.000000939 0.000000168 0.000000687 34 1 -0.000000209 -0.000000155 -0.000000069 35 1 -0.000000036 0.000000942 0.000000388 36 1 0.000000045 0.000000262 0.000000155 37 1 0.000000115 -0.000000428 -0.000000128 38 1 0.000000017 -0.000001151 -0.000000526 39 1 -0.000000651 -0.000001337 -0.000000950 40 1 -0.000000537 -0.000000625 -0.000000591 41 1 -0.000000330 0.000000064 -0.000000176 42 1 -0.000000147 0.000001043 0.000000374 43 1 0.000000194 0.000001387 0.000000728 44 1 0.000000648 0.000000458 0.000000559 45 1 0.000000528 0.000000066 0.000000381 46 1 -0.000000798 0.000000544 -0.000000247 47 1 -0.000000790 0.000001025 -0.000000023 48 1 -0.000000679 0.000000995 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002074 RMS 0.000000607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000047 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= 2.41D-11 DEPred=-8.97D-12 R=-2.69D+00 Trust test=-2.69D+00 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 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 --- 0.00189 0.00268 0.00302 0.00398 0.00465 Eigenvalues --- 0.00803 0.00947 0.01226 0.01408 0.01626 Eigenvalues --- 0.01797 0.01918 0.02042 0.02068 0.02080 Eigenvalues --- 0.02128 0.02141 0.02166 0.02175 0.02185 Eigenvalues --- 0.02191 0.02202 0.02209 0.02226 0.02229 Eigenvalues --- 0.02237 0.02254 0.02266 0.02301 0.02399 Eigenvalues --- 0.02484 0.02496 0.03114 0.04628 0.04629 Eigenvalues --- 0.04913 0.05103 0.05433 0.05538 0.05582 Eigenvalues --- 0.05729 0.06016 0.06570 0.06722 0.07086 Eigenvalues --- 0.07408 0.08536 0.08558 0.09856 0.12592 Eigenvalues --- 0.14960 0.15546 0.15821 0.15867 0.15955 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16021 0.16110 0.16167 0.16862 0.18476 Eigenvalues --- 0.18878 0.19288 0.20707 0.22015 0.22135 Eigenvalues --- 0.22388 0.22941 0.23058 0.23349 0.23846 Eigenvalues --- 0.23999 0.24625 0.24739 0.24847 0.24969 Eigenvalues --- 0.25079 0.25121 0.25805 0.26065 0.26692 Eigenvalues --- 0.27399 0.29192 0.29383 0.29480 0.31096 Eigenvalues --- 0.32415 0.33484 0.34439 0.34488 0.34524 Eigenvalues --- 0.34600 0.34693 0.34816 0.35277 0.35342 Eigenvalues --- 0.35414 0.35451 0.35470 0.35492 0.35581 Eigenvalues --- 0.35696 0.35962 0.35987 0.36378 0.36819 Eigenvalues --- 0.39722 0.40327 0.40867 0.41762 0.42340 Eigenvalues --- 0.42881 0.44152 0.45362 0.45816 0.46556 Eigenvalues --- 0.46726 0.46818 0.47481 0.47547 0.47856 Eigenvalues --- 0.47989 0.48385 0.49188 0.50816 0.51554 Eigenvalues --- 0.52295 0.53700 0.54153 0.56055 0.59253 Eigenvalues --- 0.63261 0.67550 1.25937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-4.25710393D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89366721D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.810333D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965467 7.979395 6.699119 2 9 0 -1.993587 10.817054 2.790057 3 9 0 2.391085 9.345652 -0.041697 4 8 0 1.083798 8.428312 4.480286 5 7 0 1.110949 11.214352 5.090828 6 7 0 2.125214 10.941055 5.939606 7 7 0 2.681765 12.650540 4.565859 8 7 0 -0.489282 7.380105 6.492276 9 7 0 3.766228 4.199915 11.972468 10 6 0 3.039706 11.827082 5.584908 11 6 0 1.460301 12.231192 4.281568 12 6 0 -0.109734 10.439015 5.114066 13 6 0 -0.053225 9.196318 4.182439 14 6 0 -1.352496 8.344415 4.379582 15 6 0 -1.369599 7.119270 3.455852 16 6 0 -1.475246 7.895610 5.810156 17 6 0 -2.183633 7.277661 8.054230 18 6 0 -0.864000 7.030442 7.772138 19 6 0 2.981158 4.681975 11.262303 20 6 0 0.123674 6.433769 8.681939 21 6 0 -0.110530 6.363074 10.063676 22 6 0 0.820066 5.787243 10.912893 23 6 0 2.016350 5.273835 10.389998 24 6 0 2.265924 5.345764 9.012359 25 6 0 1.325514 5.921002 8.171983 26 6 0 0.071676 9.646019 2.730612 27 6 0 1.188212 9.284999 1.974457 28 6 0 1.302803 9.709729 0.659453 29 6 0 0.338857 10.493384 0.044095 30 6 0 -0.779688 10.860658 0.785680 31 6 0 -0.892153 10.436131 2.099932 32 1 0 3.997082 11.884024 6.085693 33 1 0 0.802698 12.631591 3.522675 34 1 0 0.898811 7.980883 5.329979 35 1 0 -2.210898 8.979275 4.143881 36 1 0 -2.733827 7.070009 8.960800 37 1 0 -1.020606 6.776529 10.485658 38 1 0 0.630908 5.740028 11.979868 39 1 0 3.190884 4.948717 8.607948 40 1 0 1.514015 5.969830 7.105422 41 1 0 1.960927 8.672312 2.421532 42 1 0 0.461937 10.806432 -0.986569 43 1 0 -1.566283 11.471865 0.357104 44 1 0 -0.941657 11.087912 4.835977 45 1 0 -0.251921 10.115135 6.146431 46 1 0 -0.489815 6.497027 3.635496 47 1 0 -2.264904 6.519234 3.637490 48 1 0 -1.371353 7.427242 2.407450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927234 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639105 4.246559 4.795711 0.000000 5 N 5.446899 3.884525 5.610133 2.852282 0.000000 6 N 5.938293 5.186478 6.196126 3.086752 1.350499 7 N 7.632930 5.326731 5.677707 4.515310 2.192189 8 N 2.556056 5.270862 7.406260 2.760693 4.384774 9 N 9.349246 12.699555 13.141910 9.011524 10.178890 10 C 7.218606 5.845117 6.183598 4.073991 2.083184 11 C 6.596192 4.019170 5.280466 3.826635 1.345701 12 C 4.088683 3.015433 5.833647 2.422627 1.446290 13 C 4.036797 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715560 3.808708 5.597533 2.963480 5.059245 16 C 1.737249 4.233736 7.162075 2.932752 4.268476 17 C 1.714649 6.346254 9.526209 4.977266 5.927356 18 C 2.543235 6.358894 8.775636 4.072376 5.347424 19 C 8.188894 11.583016 12.242487 7.976890 9.179147 20 C 3.982879 7.642660 9.472172 4.749098 6.060096 21 C 4.699298 8.734380 10.829239 6.071728 7.053802 22 C 6.073852 9.959724 11.624689 6.958680 7.964581 23 C 6.764698 10.225751 11.204480 6.763510 8.011909 24 C 6.297185 9.316410 9.899025 5.607068 7.152111 25 C 4.981850 7.997056 8.962601 4.469190 6.128549 26 C 5.267914 2.374904 3.627062 2.359779 3.018340 27 C 6.424958 3.624395 2.348501 2.650282 3.666080 28 C 7.595377 4.078214 1.344813 4.035933 4.683778 29 C 7.843982 3.617370 2.352932 4.949672 5.156107 30 C 6.931671 2.343710 3.610207 4.799895 4.715284 31 C 5.611301 1.354449 4.068829 3.688062 3.682866 32 H 8.006217 6.920098 6.824036 4.796509 3.125377 33 H 6.777300 3.412988 5.101481 4.320138 2.136046 34 H 4.099657 4.781322 5.739719 0.977953 3.249234 35 H 2.845764 2.292924 6.231496 3.357343 4.114237 36 H 2.448641 7.257161 10.606047 6.041048 6.850880 37 H 4.423488 8.746132 11.360688 6.574298 7.303560 38 H 6.770154 10.822052 12.673468 7.979707 8.812351 39 H 7.122450 9.755203 9.735968 5.795256 7.480270 40 H 4.926377 7.377075 7.952781 3.622231 5.632589 41 H 6.561039 4.513747 2.589579 2.251079 3.782799 42 H 8.877445 4.504732 2.597744 5.994053 6.125551 43 H 7.374023 2.555508 4.510054 5.769469 5.444449 44 H 4.150902 2.316400 6.159086 3.361913 2.072228 45 H 3.497167 3.845951 6.772777 2.721315 2.044503 46 H 4.208569 4.651745 5.471380 2.630549 5.189758 47 H 3.463587 4.388966 6.572921 3.945718 5.962609 48 H 4.611344 3.467621 4.882065 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452123 6.445472 0.000000 9 N 9.194092 11.289242 7.632528 0.000000 10 C 1.321798 1.358184 5.749146 9.975091 0.000000 11 C 2.203554 1.322365 5.676367 11.356436 2.087228 12 C 2.434862 3.603310 3.376455 10.049235 3.473816 13 C 3.298082 4.422537 2.970543 10.011834 4.295819 14 C 4.612015 5.903616 2.477601 10.051375 5.733517 15 C 5.743587 6.945547 3.172201 10.364946 6.792521 16 C 4.717500 6.437265 1.305051 8.894116 5.990994 17 C 6.038067 8.044169 2.306734 7.760539 7.353778 18 C 5.252282 7.378223 1.378667 6.862483 6.559775 19 C 8.260741 10.412974 6.486680 1.163207 9.126270 20 C 5.642888 7.882524 2.462903 5.393134 6.868964 21 C 6.554725 8.806539 3.732654 4.832390 7.735550 22 C 7.280026 9.531820 4.877853 3.510297 8.354273 23 C 7.206610 9.422268 5.089872 2.592217 8.190311 24 C 6.385053 8.561778 4.252120 3.510859 7.372493 25 C 5.551934 7.754369 2.871217 4.833519 6.671821 26 C 4.023901 4.382676 4.427093 11.345557 4.659747 27 C 4.398057 4.502548 5.182017 11.509322 4.788066 28 C 5.483843 5.080346 6.531504 12.822278 5.635612 29 C 6.176450 5.530723 7.208146 13.915485 6.306659 30 C 5.916745 5.429097 6.690577 13.790398 6.209214 31 C 4.909434 4.874145 5.366031 12.572107 5.435008 32 H 2.101052 2.151162 6.370091 9.682611 1.081941 33 H 3.232416 2.149299 6.169753 12.299377 3.147101 34 H 3.261646 5.056531 1.907530 8.163361 4.409271 35 H 5.086755 6.131428 3.322087 10.947835 6.144543 36 H 6.908176 8.932327 3.350784 7.717402 8.207318 37 H 6.921420 9.124449 4.073537 5.635896 8.124750 38 H 8.109772 10.340635 5.835953 3.493170 9.151506 39 H 6.645587 8.712965 4.891966 3.494528 7.514887 40 H 5.142545 7.241885 2.525475 5.647407 6.240761 41 H 4.189395 4.576467 4.923848 10.699618 4.596008 42 H 7.124360 6.257622 8.281163 14.916469 7.132386 43 H 6.713660 6.094982 7.452702 14.704884 6.976478 44 H 3.262708 3.955245 4.086050 10.978989 4.118073 45 H 2.525014 4.187243 2.767009 9.223777 3.752450 46 H 5.647715 6.984999 2.990153 9.638243 6.683353 47 H 6.642694 7.932485 3.470409 10.546358 7.752714 48 H 6.086788 6.954807 4.179243 11.326957 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392793 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901007 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969524 2.522588 1.504339 2.481252 17 C 7.214478 4.789549 4.817743 3.915583 4.672560 18 C 6.680886 4.387782 4.270166 3.670775 4.346705 19 C 10.393957 8.972065 8.928116 8.919971 9.263378 20 C 7.399996 5.369003 5.282847 4.933550 5.478299 21 C 8.386602 6.411859 6.528362 6.146309 6.769079 22 C 9.268702 7.491989 7.594962 7.344610 7.885200 23 C 9.275069 7.683409 7.629076 7.543386 7.934271 24 C 8.392766 6.839711 6.597981 6.599053 6.872927 25 C 7.414310 5.641209 5.342760 5.237077 5.562497 26 C 3.319166 2.518453 1.525002 2.538019 2.997950 27 C 3.751912 3.587975 2.534604 3.622779 3.664330 28 C 4.416140 4.729767 3.809702 4.770121 4.655326 29 C 4.715272 5.090069 4.354538 5.125934 5.093482 30 C 4.372316 4.400176 3.851719 4.424445 4.634199 31 C 3.676386 3.114031 2.564716 3.127938 3.614975 32 H 3.132196 4.460723 5.220261 6.637592 7.643311 33 H 1.081055 2.858750 3.601249 4.874324 5.925287 34 H 4.413566 2.665745 1.923670 2.470585 3.066009 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131650 5.747471 5.877036 4.951741 5.671683 37 H 8.625484 6.564868 6.820687 6.312890 7.046803 38 H 10.103808 8.352740 8.556512 8.275329 8.863588 39 H 8.645630 7.296894 6.939128 7.074754 7.214804 40 H 6.868892 5.155160 4.627126 4.613647 4.791221 41 H 4.046725 3.828657 2.726203 3.862674 3.817612 42 H 5.547967 6.138367 5.438428 6.176510 6.056798 43 H 5.013801 5.081043 4.701132 5.099704 5.346588 44 H 2.717326 1.091099 2.189647 2.811381 4.223506 45 H 3.299563 1.091280 2.177376 2.732849 4.178950 46 H 6.091059 4.227280 2.788535 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882900 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433011 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610929 5.699280 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722663 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452351 2.424894 23 C 6.327708 5.206821 4.270278 1.429010 2.800917 24 C 5.545464 4.944572 3.764667 2.452432 2.425318 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247915 5.756189 10.290606 6.763101 27 C 4.872064 7.236186 6.550398 10.519819 7.365669 28 C 6.126853 8.529532 7.903410 11.853928 8.745429 29 C 6.579276 8.992558 8.553449 12.907457 9.546682 30 C 5.875429 8.224399 7.967951 12.731053 9.097489 31 C 4.534315 6.862763 6.616149 11.491818 7.770046 32 H 6.777149 7.955813 7.073293 8.927425 7.172800 33 H 5.731590 7.623499 7.225558 11.306809 8.092718 34 H 2.423631 4.173431 3.158319 7.100101 3.772272 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607622 2.940727 37 H 4.829012 2.741461 2.729870 4.583061 2.163391 38 H 6.866423 5.069181 4.648109 2.675454 3.408064 39 H 6.187454 5.883538 4.634031 2.675956 3.408612 40 H 3.784445 4.035252 2.687818 4.592466 2.152602 41 H 4.888080 7.130899 6.269364 9.753097 6.897773 42 H 7.643366 10.059191 9.629702 13.924450 10.616716 43 H 6.521784 8.787389 8.671918 13.627369 9.876297 44 H 3.380021 5.139812 5.009005 9.885453 6.130857 45 H 2.556540 3.927144 3.540182 8.132907 4.485791 46 H 2.766994 4.796209 4.187643 8.573812 5.083990 47 H 2.690437 4.482121 4.395359 9.435808 5.582031 48 H 3.436360 5.706864 5.403215 10.241546 6.526201 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036464 9.077442 9.031275 7.922579 6.712405 27 C 8.698267 9.605492 9.359305 8.137021 7.052990 28 C 10.081519 10.988719 10.717733 9.473269 8.413862 29 C 10.846816 11.853695 11.708774 10.518619 9.377779 30 C 10.332340 11.439370 11.457457 10.361856 9.131788 31 C 8.978972 10.110001 10.189890 9.146963 7.885064 32 H 7.948441 8.400359 8.132954 7.369609 6.859119 33 H 9.105657 10.072771 10.137537 9.239099 8.180551 34 H 5.103329 5.998932 5.846434 4.729987 3.535841 35 H 6.804412 8.074362 8.403206 7.546285 6.171293 36 H 2.932197 4.252800 5.275701 5.288968 4.291934 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084641 2.159739 3.410987 3.874948 39 H 3.875421 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247780 9.040376 8.663092 7.389042 6.406336 42 H 11.923886 12.919663 12.745670 11.534809 10.415962 43 H 11.065103 12.224330 12.325169 11.275121 10.012338 44 H 7.095330 8.254070 8.567406 7.791214 6.554844 45 H 5.426119 6.526788 6.825767 6.107372 4.917511 46 H 6.440753 7.428330 7.307555 6.150623 4.920055 47 H 6.779497 7.936267 8.091756 7.127037 5.814690 48 H 7.831981 8.935014 8.935030 7.822222 6.540007 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627970 5.616667 6.436674 7.198430 7.207978 33 H 3.174177 3.707463 4.121337 4.109452 3.623712 34 H 3.195862 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302185 8.312495 9.600774 10.033370 9.220643 37 H 8.340730 9.143951 10.514570 11.166440 10.527474 38 H 10.055757 10.629472 12.015064 12.850774 12.390338 39 H 8.144764 8.174182 9.455721 10.593251 10.578485 40 H 5.893527 6.117458 7.455331 8.467932 8.313868 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745626 3.996891 4.937645 4.995529 4.059899 45 H 3.463033 4.490933 5.717381 6.142523 5.438013 46 H 3.324189 3.653439 4.731994 5.436518 5.219842 47 H 4.007346 4.726431 5.637065 5.957007 5.402467 48 H 2.666409 3.192196 3.926366 4.232197 3.842987 31 32 33 34 35 31 C 0.000000 32 H 6.472039 0.000000 33 H 3.117172 4.163172 0.000000 34 H 4.434974 5.040328 4.990459 0.000000 35 H 2.835357 7.123708 4.775675 3.474752 0.000000 36 H 7.860919 8.760486 8.544672 5.216187 5.207827 37 H 9.150387 8.403772 9.278434 5.631665 6.818139 38 H 11.044738 9.155388 10.910879 7.022409 8.942666 39 H 9.441248 7.423626 9.517878 5.019234 8.084091 40 H 7.126879 6.494856 7.597441 2.752273 5.630494 41 H 3.369651 5.280824 4.269649 3.172574 4.523808 42 H 3.390748 7.979683 4.876536 6.933496 6.066636 43 H 2.136503 7.996101 4.120421 6.556914 4.579106 44 H 2.813043 5.156232 2.674039 3.644859 2.556623 45 H 4.109389 4.602900 3.785350 2.558478 3.022908 46 H 4.246925 7.426671 6.270263 2.646012 3.063027 47 H 4.426129 8.601578 6.839904 3.874278 2.512201 48 H 3.062289 7.887488 5.749389 3.741836 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312239 0.000000 38 H 4.712225 2.456521 0.000000 39 H 6.302902 4.960175 4.306913 0.000000 40 H 4.764135 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804184 10.086081 7.324595 5.426044 42 H 11.096122 12.249491 13.922123 11.567832 9.485773 43 H 9.734633 11.177278 13.144210 11.543765 9.235822 44 H 6.030720 7.107261 9.061347 8.306346 6.113548 45 H 4.832527 5.528658 7.345062 6.678611 4.606706 46 H 5.807130 6.876378 8.453261 6.377310 4.041492 47 H 5.372232 6.965047 8.864997 7.545700 5.158355 48 H 6.703010 8.111960 9.924058 8.087228 5.702660 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482150 5.995944 4.538488 0.000000 45 H 4.566542 7.201887 6.089710 1.771813 0.000000 46 H 3.494525 6.390640 6.054391 4.766712 4.410452 47 H 4.896115 6.870055 5.981435 4.905118 4.824664 48 H 3.557314 5.128279 4.538821 4.413943 4.738974 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722071 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692033863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000023 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 369. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1618 1399. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 2820 2699. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000038 0.000000660 0.000000414 2 9 0.000000384 0.000001069 0.000000649 3 9 -0.000000385 0.000000325 -0.000000147 4 8 -0.000000086 -0.000000102 -0.000000146 5 7 0.000000648 -0.000000269 0.000000507 6 7 0.000000619 -0.000000461 0.000000121 7 7 0.000001311 -0.000000476 0.000000422 8 7 -0.000000151 0.000000044 -0.000000174 9 7 -0.000000455 -0.000002039 -0.000001179 10 6 0.000000885 -0.000000761 0.000000175 11 6 0.000000777 -0.000000267 0.000000549 12 6 0.000000624 0.000000221 0.000000312 13 6 -0.000000009 0.000000409 0.000000174 14 6 -0.000000189 0.000000535 0.000000143 15 6 -0.000000663 0.000000889 -0.000000009 16 6 -0.000000153 0.000000476 0.000000197 17 6 -0.000000087 0.000000310 0.000000038 18 6 -0.000000138 -0.000000029 -0.000000063 19 6 -0.000000236 -0.000001755 -0.000000857 20 6 -0.000000189 -0.000000475 -0.000000412 21 6 -0.000000075 -0.000000641 -0.000000301 22 6 -0.000000183 -0.000001039 -0.000000498 23 6 -0.000000291 -0.000001321 -0.000000736 24 6 -0.000000446 -0.000001102 -0.000000829 25 6 -0.000000430 -0.000000691 -0.000000597 26 6 -0.000000022 0.000000519 0.000000198 27 6 -0.000000187 0.000000314 0.000000041 28 6 -0.000000345 0.000000587 0.000000075 29 6 -0.000000063 0.000000890 0.000000311 30 6 0.000000074 0.000001079 0.000000606 31 6 0.000000030 0.000000951 0.000000445 32 1 0.000001008 -0.000001124 0.000000112 33 1 0.000000887 0.000000256 0.000000579 34 1 -0.000000166 -0.000000163 -0.000000094 35 1 -0.000000023 0.000000961 0.000000381 36 1 -0.000000007 0.000000259 0.000000114 37 1 0.000000123 -0.000000506 -0.000000122 38 1 -0.000000001 -0.000001196 -0.000000492 39 1 -0.000000592 -0.000001309 -0.000000953 40 1 -0.000000489 -0.000000594 -0.000000555 41 1 -0.000000344 0.000000055 -0.000000160 42 1 -0.000000149 0.000001048 0.000000367 43 1 0.000000204 0.000001389 0.000000720 44 1 0.000000638 0.000000471 0.000000616 45 1 0.000000519 0.000000059 0.000000310 46 1 -0.000000767 0.000000540 -0.000000230 47 1 -0.000000772 0.000001025 -0.000000029 48 1 -0.000000675 0.000000981 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000048 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= -2.09D-11 DEPred=-1.81D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 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 --- 0.00191 0.00256 0.00307 0.00400 0.00499 Eigenvalues --- 0.00796 0.00941 0.01201 0.01418 0.01624 Eigenvalues --- 0.01797 0.01918 0.02041 0.02068 0.02079 Eigenvalues --- 0.02129 0.02140 0.02166 0.02175 0.02185 Eigenvalues --- 0.02191 0.02202 0.02208 0.02227 0.02229 Eigenvalues --- 0.02236 0.02253 0.02266 0.02301 0.02397 Eigenvalues --- 0.02484 0.02495 0.03107 0.04620 0.04631 Eigenvalues --- 0.04876 0.05099 0.05442 0.05539 0.05579 Eigenvalues --- 0.05760 0.05999 0.06546 0.06723 0.07093 Eigenvalues --- 0.07409 0.08532 0.08565 0.09838 0.12595 Eigenvalues --- 0.14963 0.15538 0.15807 0.15862 0.15954 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16021 0.16109 0.16172 0.16874 0.18407 Eigenvalues --- 0.18848 0.19296 0.20642 0.22006 0.22078 Eigenvalues --- 0.22326 0.22937 0.23030 0.23362 0.23851 Eigenvalues --- 0.24000 0.24613 0.24735 0.24843 0.24971 Eigenvalues --- 0.25077 0.25126 0.25810 0.26068 0.26680 Eigenvalues --- 0.27390 0.29218 0.29383 0.29481 0.31106 Eigenvalues --- 0.32395 0.33495 0.34420 0.34481 0.34521 Eigenvalues --- 0.34581 0.34694 0.34814 0.35277 0.35341 Eigenvalues --- 0.35414 0.35448 0.35470 0.35491 0.35582 Eigenvalues --- 0.35694 0.35963 0.36003 0.36366 0.36821 Eigenvalues --- 0.39715 0.40316 0.40903 0.41767 0.42331 Eigenvalues --- 0.42860 0.44114 0.45363 0.45667 0.46549 Eigenvalues --- 0.46706 0.46816 0.47479 0.47555 0.47845 Eigenvalues --- 0.47987 0.48394 0.49151 0.50785 0.51498 Eigenvalues --- 0.52219 0.53685 0.54144 0.56072 0.59241 Eigenvalues --- 0.63312 0.67510 1.25912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-4.77766657D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91342653D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 0.00000 0.00000 -0.00000 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0.00000 0.00000 2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 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0.01324 -0.00000 0.00000 0.00000 0.00000 0.01324 D103 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000034 0.000004 NO Predicted change in Energy=-2.054416D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979385 6.699118 2 9 0 -1.993587 10.817065 2.790059 3 9 0 2.391069 9.345634 -0.041705 4 8 0 1.083792 8.428313 4.480284 5 7 0 1.110961 11.214344 5.090830 6 7 0 2.125211 10.941048 5.939626 7 7 0 2.681806 12.650500 4.565856 8 7 0 -0.489285 7.380115 6.492279 9 7 0 3.766242 4.199943 11.972470 10 6 0 3.039721 11.827055 5.584924 11 6 0 1.460339 12.231164 4.281556 12 6 0 -0.109731 10.439021 5.114063 13 6 0 -0.053230 9.196322 4.182438 14 6 0 -1.352503 8.344424 4.379586 15 6 0 -1.369614 7.119281 3.455855 16 6 0 -1.475251 7.895616 5.810160 17 6 0 -2.183640 7.277649 8.054227 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981169 4.681997 11.262304 20 6 0 0.123672 6.433773 8.681939 21 6 0 -0.110555 6.363024 10.063670 22 6 0 0.820044 5.787200 10.912886 23 6 0 2.016357 5.273850 10.389999 24 6 0 2.265954 5.345831 9.012367 25 6 0 1.325541 5.921062 8.171991 26 6 0 0.071670 9.646019 2.730611 27 6 0 1.188201 9.284992 1.974452 28 6 0 1.302791 9.709719 0.659448 29 6 0 0.338847 10.493378 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892157 10.436135 2.099932 32 1 0 3.997090 11.883993 6.085721 33 1 0 0.802752 12.631560 3.522646 34 1 0 0.898806 7.980887 5.329979 35 1 0 -2.210903 8.979288 4.143889 36 1 0 -2.733836 7.069990 8.960794 37 1 0 -1.020654 6.776431 10.485648 38 1 0 0.630866 5.739943 11.979856 39 1 0 3.190936 4.948830 8.607961 40 1 0 1.514061 5.969930 7.105435 41 1 0 1.960914 8.672301 2.421526 42 1 0 0.461926 10.806424 -0.986574 43 1 0 -1.566287 11.471870 0.357104 44 1 0 -0.941647 11.087927 4.835970 45 1 0 -0.251925 10.115144 6.146428 46 1 0 -0.489831 6.497035 3.635494 47 1 0 -2.264920 6.519247 3.637495 48 1 0 -1.371372 7.427253 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927244 0.000000 3 F 8.717677 5.423025 0.000000 4 O 4.639108 4.246558 4.795711 0.000000 5 N 5.446915 3.884533 5.610140 2.852275 0.000000 6 N 5.938296 5.186486 6.196156 3.086757 1.350499 7 N 7.632948 5.326747 5.677701 4.515289 2.192189 8 N 2.556056 5.270862 7.406258 2.760691 4.384764 9 N 9.349247 12.699551 13.141904 9.011520 10.178866 10 C 7.218613 5.845129 6.183620 4.073983 2.083185 11 C 6.596215 4.019184 5.280447 3.826611 1.345701 12 C 4.088702 3.015431 5.833648 2.422627 1.446290 13 C 4.036804 2.886263 4.882651 1.404054 2.500585 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715550 3.808705 5.597527 2.963482 5.059243 16 C 1.737248 4.233738 7.162074 2.932752 4.268475 17 C 1.714648 6.346263 9.526208 4.977269 5.927368 18 C 2.543235 6.358898 8.775635 4.072377 5.347424 19 C 8.188895 11.583013 12.242482 7.976887 9.179125 20 C 3.982879 7.642662 9.472170 4.749097 6.060088 21 C 4.699297 8.734397 10.829252 6.071744 7.053832 22 C 6.073851 9.959738 11.624700 6.958693 7.964601 23 C 6.764699 10.225750 11.204476 6.763507 8.011891 24 C 6.297188 9.316395 9.899005 5.607047 7.152056 25 C 4.981853 7.997040 8.962581 4.469166 6.128494 26 C 5.267919 2.374904 3.627062 2.359779 3.018344 27 C 6.424960 3.624395 2.348501 2.650282 3.666085 28 C 7.595378 4.078214 1.344813 4.035933 4.683785 29 C 7.843985 3.617370 2.352932 4.949672 5.156115 30 C 6.931677 2.343710 3.610208 4.799895 4.715293 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920111 6.824069 4.796504 3.125377 33 H 6.777333 3.413003 5.101437 4.320108 2.136046 34 H 4.099659 4.781321 5.739719 0.977953 3.249223 35 H 2.845766 2.292925 6.231497 3.357343 4.114238 36 H 2.448639 7.257170 10.606046 6.041051 6.850895 37 H 4.423486 8.746165 11.360714 6.574329 7.303624 38 H 6.770152 10.822075 12.673487 7.979728 8.812392 39 H 7.122453 9.755175 9.735933 5.795220 7.480186 40 H 4.926383 7.377044 7.952744 3.622181 5.632496 41 H 6.561039 4.513746 2.589579 2.251079 3.782801 42 H 8.877448 4.504732 2.597744 5.994053 6.125560 43 H 7.374030 2.555509 4.510054 5.769469 5.444459 44 H 4.150931 2.316398 6.159082 3.361913 2.072229 45 H 3.497182 3.845945 6.772780 2.721318 2.044502 46 H 4.208559 4.651742 5.471371 2.630551 5.189754 47 H 3.463570 4.388965 6.572916 3.945720 5.962608 48 H 4.611335 3.467616 4.882061 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452107 6.445454 0.000000 9 N 9.194058 11.289192 7.632528 0.000000 10 C 1.321798 1.358184 5.749126 9.975040 0.000000 11 C 2.203554 1.322366 5.676355 11.356402 2.087228 12 C 2.434861 3.603310 3.376455 10.049229 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295820 14 C 4.612014 5.903611 2.477602 10.051376 5.733514 15 C 5.743590 6.945538 3.172206 10.364955 6.792519 16 C 4.717493 6.437261 1.305051 8.894117 5.990986 17 C 6.038065 8.044179 2.306734 7.760541 7.353778 18 C 5.252271 7.378215 1.378668 6.862484 6.559762 19 C 8.260708 10.412929 6.486681 1.163207 9.126222 20 C 5.642869 7.882505 2.462903 5.393135 6.868940 21 C 6.554746 8.806565 3.732658 4.832391 7.735569 22 C 7.280037 9.531833 4.877857 3.510297 8.354280 23 C 7.206580 9.422230 5.089873 2.592217 8.190269 24 C 6.384983 8.561693 4.252117 3.510859 7.372405 25 C 5.551864 7.754289 2.871212 4.833520 6.671738 26 C 4.023917 4.382675 4.427092 11.345553 4.659759 27 C 4.398080 4.502541 5.182015 11.509317 4.788081 28 C 5.483870 5.080344 6.531502 12.822273 5.635633 29 C 6.176474 5.530731 7.208145 13.915480 6.306683 30 C 5.916764 5.429111 6.690576 13.790394 6.209235 31 C 4.909449 4.874156 5.366030 12.572103 5.435024 32 H 2.101052 2.151162 6.370068 9.682547 1.081941 33 H 3.232416 2.149299 6.169745 12.299348 3.147101 34 H 3.261640 5.056507 1.907528 8.163358 4.409255 35 H 5.086753 6.131431 3.322087 10.947835 6.144543 36 H 6.908176 8.932343 3.350784 7.717407 8.207322 37 H 6.921475 9.124518 4.073546 5.635895 8.124810 38 H 8.109806 10.340675 5.835958 3.493170 9.151540 39 H 6.645485 8.712838 4.891961 3.494529 7.514759 40 H 5.142435 7.241761 2.525466 5.647407 6.240634 41 H 4.189419 4.576451 4.923845 10.699613 4.596018 42 H 7.124386 6.257632 8.281162 14.916464 7.132412 43 H 6.713678 6.095002 7.452702 14.704880 6.976500 44 H 3.262705 3.955250 4.086056 10.978987 4.118074 45 H 2.525007 4.187244 2.767008 9.223776 3.752447 46 H 5.647718 6.984983 2.990160 9.638255 6.683347 47 H 6.642694 7.932479 3.470413 10.546368 7.752711 48 H 6.086797 6.954801 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523879 0.000000 13 C 3.392783 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900997 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214495 4.789565 4.817749 3.915583 4.672553 18 C 6.680886 4.387790 4.270168 3.670775 4.346704 19 C 10.393926 8.972060 8.928114 8.919972 9.263386 20 C 7.399986 5.369007 5.282848 4.933551 5.478301 21 C 8.386633 6.411892 6.528380 6.146315 6.769075 22 C 9.268721 7.492014 7.594976 7.344615 7.885199 23 C 9.275044 7.683406 7.629074 7.543388 7.934278 24 C 8.392699 6.839681 6.597962 6.599050 6.872941 25 C 7.414246 5.641177 5.342740 5.237073 5.562511 26 C 3.319157 2.518453 1.525002 2.538018 2.997947 27 C 3.751895 3.587976 2.534604 3.622777 3.664325 28 C 4.416126 4.729768 3.809702 4.770120 4.655321 29 C 4.715268 5.090069 4.354538 5.125933 5.093477 30 C 4.372320 4.400175 3.851719 4.424445 4.634194 31 C 3.676390 3.114030 2.564716 3.127938 3.614971 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601234 4.874320 5.925273 34 H 4.413543 2.665744 1.923669 2.470586 3.066013 35 H 4.906288 2.736235 2.168904 1.093369 2.154248 36 H 8.131672 5.747490 5.877042 4.951741 5.671674 37 H 8.625555 6.564927 6.820721 6.312901 7.046794 38 H 10.103851 8.352780 8.556534 8.275336 8.863583 39 H 8.645527 7.296844 6.939096 7.074747 7.214823 40 H 6.868787 5.155099 4.627085 4.613639 4.791245 41 H 4.046701 3.828659 2.726203 3.862672 3.817608 42 H 5.547964 6.138367 5.438428 6.176509 6.056792 43 H 5.013811 5.081042 4.701132 5.099704 5.346585 44 H 2.717333 1.091099 2.189648 2.811387 4.223509 45 H 3.299566 1.091280 2.177376 2.732846 4.178948 46 H 6.091042 4.227281 2.788534 2.170420 1.092464 47 H 6.849698 4.710597 3.515007 2.171285 1.092981 48 H 5.882891 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028544 2.502848 3.717706 1.403228 22 C 5.979266 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764113 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236187 6.550398 10.519815 7.365668 28 C 6.126852 8.529533 7.903410 11.853924 8.745428 29 C 6.579276 8.992561 8.553449 12.907453 9.546681 30 C 5.875430 8.224404 7.967954 12.731050 9.097490 31 C 4.534316 6.862769 6.616151 11.491816 7.770047 32 H 6.777138 7.955806 7.073273 8.927366 7.172769 33 H 5.731594 7.623524 7.225564 11.306784 8.092714 34 H 2.423631 4.173433 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216019 6.607627 2.940729 37 H 4.829019 2.741452 2.729871 4.583060 2.163392 38 H 6.866427 5.069176 4.648109 2.675454 3.408065 39 H 6.187450 5.883544 4.634032 2.675957 3.408612 40 H 3.784441 4.035261 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269363 9.753092 6.897770 42 H 7.643366 10.059193 9.629702 13.924446 10.616715 43 H 6.521786 8.787395 8.671921 13.627366 9.876298 44 H 3.380033 5.139838 5.009021 9.885453 6.130867 45 H 2.556541 3.927162 3.540192 8.132907 4.485798 46 H 2.766994 4.796202 4.187643 8.573823 5.083994 47 H 2.690435 4.482109 4.395356 9.435817 5.582033 48 H 3.436360 5.706858 5.403215 10.241555 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036481 9.077455 9.031273 7.922561 6.712386 27 C 8.698282 9.605504 9.359301 8.137001 7.052969 28 C 10.081533 10.988731 10.717730 9.473250 8.413843 29 C 10.846831 11.853708 11.708771 10.518601 9.377761 30 C 10.332356 11.439383 11.457455 10.361838 9.131771 31 C 8.978989 10.110014 10.189889 9.146946 7.885047 32 H 7.948454 8.400359 8.132902 7.369508 6.859026 33 H 9.105694 10.072796 10.137517 9.239039 8.180495 34 H 5.103344 5.998943 5.846432 4.729968 3.535818 35 H 6.804418 8.074366 8.403207 7.546280 6.171287 36 H 2.932190 4.252796 5.275706 5.288978 4.291944 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084641 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247794 9.040386 8.663088 7.389021 6.406314 42 H 11.923901 12.919675 12.745667 11.534791 10.415945 43 H 11.065120 12.224344 12.325167 11.275105 10.012322 44 H 7.095369 8.254100 8.567409 7.791191 6.554820 45 H 5.426156 6.526817 6.825769 6.107346 4.917482 46 H 6.440750 7.428330 7.307564 6.150641 4.920074 47 H 6.779485 7.936259 8.091764 7.127059 5.814713 48 H 7.831980 8.935015 8.935037 7.822235 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446002 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627985 5.616689 6.436704 7.198461 7.208004 33 H 3.174154 3.707424 4.121298 4.109425 3.623701 34 H 3.195862 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302190 8.312496 9.600775 10.033373 9.220648 37 H 8.340762 9.143980 10.514599 11.166470 10.527505 38 H 10.055779 10.629493 12.015085 12.850795 12.390360 39 H 8.144732 8.174147 9.455687 10.593219 10.578455 40 H 5.893489 6.117418 7.455294 8.467898 8.313835 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995524 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438010 46 H 3.324184 3.653431 4.731985 5.436510 5.219835 47 H 4.007343 4.726427 5.637060 5.957003 5.402464 48 H 2.666406 3.192193 3.926362 4.232192 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472058 0.000000 33 H 3.117165 4.163173 0.000000 34 H 4.434974 5.040312 4.990434 0.000000 35 H 2.835358 7.123707 4.775683 3.474752 0.000000 36 H 7.860925 8.760482 8.544704 5.216190 5.207827 37 H 9.150419 8.403827 9.278509 5.631692 6.818150 38 H 11.044760 9.155416 10.910927 7.022428 8.942673 39 H 9.441218 7.423480 9.517782 5.019203 8.084083 40 H 7.126846 6.494720 7.597345 2.752223 5.630484 41 H 3.369651 5.280843 4.269606 3.172574 4.523807 42 H 3.390748 7.979718 4.876510 6.933496 6.066637 43 H 2.136503 7.996128 4.120422 6.556915 4.579108 44 H 2.813039 5.156231 2.674052 3.644860 2.556627 45 H 4.109386 4.602895 3.785356 2.558480 3.022900 46 H 4.246920 7.426668 6.270239 2.646018 3.063027 47 H 4.426127 8.601574 6.839896 3.874281 2.512201 48 H 3.062285 7.887495 5.749372 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312217 0.000000 38 H 4.712216 2.456519 0.000000 39 H 6.302915 4.960174 4.306913 0.000000 40 H 4.764150 4.301287 4.959125 2.472274 0.000000 41 H 8.207929 8.804211 10.086101 7.324559 5.426001 42 H 11.096124 12.249521 13.922144 11.567800 9.485740 43 H 9.734639 11.177310 13.144232 11.543736 9.235792 44 H 6.030749 7.107326 9.061393 8.306302 6.113498 45 H 4.832546 5.528723 7.345107 6.678566 4.606648 46 H 5.807121 6.876368 8.453256 6.377336 4.041524 47 H 5.372216 6.965022 8.864981 7.545734 5.158396 48 H 6.703002 8.111955 9.924056 8.087245 5.702679 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482148 5.995939 4.538483 0.000000 45 H 4.566546 7.201886 6.089706 1.771813 0.000000 46 H 3.494517 6.390632 6.054385 4.766715 4.410453 47 H 4.896111 6.870051 5.981432 4.905123 4.824662 48 H 3.557312 5.128273 4.538815 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293475 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695347575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000025 -0.000010 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 4.22D-15 for 1146. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2824 390. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1146. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3330 1969. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000090 0.000000730 0.000000280 2 9 0.000000280 0.000001104 0.000000656 3 9 -0.000000453 0.000000367 -0.000000121 4 8 -0.000000152 -0.000000006 -0.000000272 5 7 0.000000787 0.000000029 0.000000223 6 7 0.000000864 -0.000000659 0.000000294 7 7 0.000000811 -0.000000470 0.000000218 8 7 -0.000000344 0.000000111 -0.000000060 9 7 -0.000000444 -0.000002037 -0.000001170 10 6 0.000000874 -0.000000946 0.000000356 11 6 0.000000906 -0.000000050 0.000000530 12 6 0.000000496 0.000000041 0.000000370 13 6 0.000000121 0.000000454 0.000000138 14 6 -0.000000195 0.000000602 0.000000199 15 6 -0.000000606 0.000000773 -0.000000017 16 6 0.000000004 0.000000404 0.000000064 17 6 0.000000030 0.000000309 0.000000057 18 6 -0.000000101 -0.000000149 -0.000000032 19 6 -0.000000330 -0.000001740 -0.000000936 20 6 -0.000000200 -0.000000459 -0.000000284 21 6 -0.000000020 -0.000000649 -0.000000390 22 6 0.000000008 -0.000001066 -0.000000575 23 6 -0.000000410 -0.000001244 -0.000000753 24 6 -0.000000525 -0.000001128 -0.000000775 25 6 -0.000000361 -0.000000765 -0.000000494 26 6 0.000000025 0.000000506 0.000000252 27 6 -0.000000204 0.000000357 0.000000005 28 6 -0.000000262 0.000000501 0.000000150 29 6 -0.000000102 0.000000926 0.000000308 30 6 0.000000095 0.000001099 0.000000486 31 6 0.000000128 0.000000920 0.000000485 32 1 0.000001045 -0.000001106 0.000000122 33 1 0.000000955 0.000000168 0.000000688 34 1 -0.000000217 -0.000000166 -0.000000028 35 1 -0.000000042 0.000000951 0.000000386 36 1 0.000000051 0.000000254 0.000000161 37 1 0.000000114 -0.000000437 -0.000000125 38 1 0.000000028 -0.000001173 -0.000000505 39 1 -0.000000622 -0.000001339 -0.000000932 40 1 -0.000000531 -0.000000619 -0.000000583 41 1 -0.000000330 0.000000067 -0.000000180 42 1 -0.000000146 0.000001041 0.000000375 43 1 0.000000192 0.000001388 0.000000729 44 1 0.000000641 0.000000462 0.000000544 45 1 0.000000521 0.000000077 0.000000385 46 1 -0.000000808 0.000000551 -0.000000250 47 1 -0.000000799 0.000001019 -0.000000022 48 1 -0.000000682 0.000000998 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002037 RMS 0.000000607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000042 Search for a local minimum. Step number 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= 4.55D-12 DEPred=-2.05D-11 R=-2.21D-01 Trust test=-2.21D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 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 --- 0.00190 0.00264 0.00303 0.00398 0.00474 Eigenvalues --- 0.00801 0.00945 0.01219 0.01410 0.01626 Eigenvalues --- 0.01797 0.01918 0.02042 0.02068 0.02079 Eigenvalues --- 0.02128 0.02140 0.02166 0.02175 0.02185 Eigenvalues --- 0.02191 0.02202 0.02209 0.02227 0.02229 Eigenvalues --- 0.02237 0.02253 0.02266 0.02301 0.02399 Eigenvalues --- 0.02485 0.02495 0.03112 0.04628 0.04630 Eigenvalues --- 0.04902 0.05104 0.05436 0.05539 0.05581 Eigenvalues --- 0.05738 0.06010 0.06561 0.06723 0.07093 Eigenvalues --- 0.07408 0.08539 0.08560 0.09852 0.12598 Eigenvalues --- 0.14977 0.15547 0.15819 0.15869 0.15955 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16021 0.16110 0.16171 0.16862 0.18458 Eigenvalues --- 0.18886 0.19289 0.20733 0.22013 0.22128 Eigenvalues --- 0.22357 0.22947 0.23049 0.23351 0.23845 Eigenvalues --- 0.23996 0.24618 0.24743 0.24849 0.24969 Eigenvalues --- 0.25079 0.25122 0.25806 0.26068 0.26688 Eigenvalues --- 0.27401 0.29210 0.29379 0.29483 0.31100 Eigenvalues --- 0.32416 0.33485 0.34439 0.34487 0.34523 Eigenvalues --- 0.34593 0.34692 0.34817 0.35284 0.35344 Eigenvalues --- 0.35414 0.35448 0.35470 0.35491 0.35586 Eigenvalues --- 0.35697 0.35961 0.35991 0.36372 0.36828 Eigenvalues --- 0.39720 0.40343 0.40909 0.41769 0.42337 Eigenvalues --- 0.42880 0.44151 0.45363 0.45764 0.46540 Eigenvalues --- 0.46733 0.46818 0.47495 0.47548 0.47873 Eigenvalues --- 0.47989 0.48372 0.49169 0.50799 0.51542 Eigenvalues --- 0.52276 0.53703 0.54143 0.56055 0.59261 Eigenvalues --- 0.63303 0.67549 1.25946 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-2.73800072D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89709612D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 -0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 -0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 -0.00000 0.00000 0.00000 0.00000 2.14388 A41 2.15705 0.00000 0.00000 -0.00000 -0.00000 2.15705 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 0.00000 -0.00000 -0.00000 2.24930 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11524 -0.00000 0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07542 0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 -0.00000 0.00000 -0.00000 -0.00000 2.09545 A59 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A60 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A66 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 A73 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A74 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A75 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 A76 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A77 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11911 0.00000 0.00000 0.00000 0.00000 2.11911 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08132 A81 2.08307 0.00000 0.00000 0.00000 0.00000 2.08307 A82 2.05228 -0.00000 0.00000 -0.00000 -0.00000 2.05228 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14198 0.00000 0.00000 -0.00000 -0.00000 3.14198 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11675 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11245 -0.00000 0.00000 0.00000 0.00000 -3.11245 D5 1.28153 -0.00000 0.00000 -0.00000 -0.00000 1.28153 D6 -0.82131 0.00000 0.00000 0.00000 0.00000 -0.82131 D7 -2.92051 -0.00000 0.00000 -0.00000 -0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11642 0.00000 0.00000 0.00000 0.00000 3.11642 D10 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D11 -3.13235 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3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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=-1.031607D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979391 6.699118 2 9 0 -1.993587 10.817057 2.790058 3 9 0 2.391081 9.345647 -0.041699 4 8 0 1.083796 8.428312 4.480285 5 7 0 1.110953 11.214349 5.090828 6 7 0 2.125215 10.941052 5.939610 7 7 0 2.681777 12.650529 4.565858 8 7 0 -0.489283 7.380108 6.492277 9 7 0 3.766232 4.199923 11.972469 10 6 0 3.039711 11.827074 5.584911 11 6 0 1.460311 12.231184 4.281565 12 6 0 -0.109733 10.439016 5.114066 13 6 0 -0.053226 9.196319 4.182439 14 6 0 -1.352498 8.344418 4.379583 15 6 0 -1.369604 7.119273 3.455853 16 6 0 -1.475247 7.895611 5.810157 17 6 0 -2.183635 7.277657 8.054229 18 6 0 -0.864002 7.030442 7.772138 19 6 0 2.981161 4.681982 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110538 6.363059 10.063674 22 6 0 0.820059 5.787230 10.912891 23 6 0 2.016352 5.273840 10.389998 24 6 0 2.265933 5.345784 9.012362 25 6 0 1.325522 5.921020 8.171986 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188209 9.284997 1.974455 28 6 0 1.302800 9.709726 0.659452 29 6 0 0.338854 10.493383 0.044094 30 6 0 -0.779689 10.860658 0.785680 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997086 11.884014 6.085698 33 1 0 0.802712 12.631584 3.522668 34 1 0 0.898809 7.980884 5.329979 35 1 0 -2.210899 8.979279 4.143884 36 1 0 -2.733830 7.070002 8.960798 37 1 0 -1.020621 6.776499 10.485655 38 1 0 0.630895 5.740002 11.979865 39 1 0 3.190900 4.948751 8.607952 40 1 0 1.514029 5.969860 7.105426 41 1 0 1.960923 8.672309 2.421530 42 1 0 0.461934 10.806430 -0.986570 43 1 0 -1.566284 11.471867 0.357105 44 1 0 -0.941654 11.087916 4.835975 45 1 0 -0.251922 10.115137 6.146430 46 1 0 -0.489820 6.497030 3.635495 47 1 0 -2.264909 6.519238 3.637492 48 1 0 -1.371359 7.427246 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927237 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795711 0.000000 5 N 5.446905 3.884528 5.610135 2.852281 0.000000 6 N 5.938296 5.186481 6.196133 3.086753 1.350499 7 N 7.632936 5.326735 5.677704 4.515305 2.192189 8 N 2.556056 5.270862 7.406260 2.760692 4.384771 9 N 9.349246 12.699553 13.141909 9.011523 10.178883 10 C 7.218609 5.845120 6.183602 4.073988 2.083184 11 C 6.596199 4.019174 5.280461 3.826629 1.345701 12 C 4.088690 3.015433 5.833647 2.422627 1.446290 13 C 4.036800 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715557 3.808706 5.597532 2.963480 5.059245 16 C 1.737249 4.233736 7.162075 2.932752 4.268476 17 C 1.714649 6.346257 9.526209 4.977267 5.927360 18 C 2.543235 6.358895 8.775636 4.072377 5.347424 19 C 8.188894 11.583015 12.242486 7.976889 9.179140 20 C 3.982879 7.642661 9.472171 4.749098 6.060093 21 C 4.699298 8.734385 10.829243 6.071733 7.053811 22 C 6.073852 9.959728 11.624693 6.958684 7.964587 23 C 6.764698 10.225750 11.204479 6.763510 8.011904 24 C 6.297186 9.316405 9.899020 5.607062 7.152095 25 C 4.981851 7.997051 8.962595 4.469183 6.128532 26 C 5.267916 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035933 4.683780 29 C 7.843983 3.617370 2.352932 4.949672 5.156109 30 C 6.931673 2.343710 3.610207 4.799895 4.715287 31 C 5.611304 1.354449 4.068829 3.688062 3.682868 32 H 8.006219 6.920101 6.824042 4.796507 3.125377 33 H 6.777309 3.412991 5.101471 4.320131 2.136046 34 H 4.099658 4.781322 5.739720 0.977953 3.249230 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257163 10.606047 6.041049 6.850886 37 H 4.423487 8.746141 11.360696 6.574307 7.303579 38 H 6.770154 10.822059 12.673474 7.979713 8.812364 39 H 7.122451 9.755194 9.735958 5.795245 7.480244 40 H 4.926379 7.377065 7.952770 3.622216 5.632560 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994053 6.125553 43 H 7.374025 2.555508 4.510054 5.769469 5.444452 44 H 4.150911 2.316400 6.159085 3.361913 2.072228 45 H 3.497173 3.845949 6.772778 2.721316 2.044502 46 H 4.208566 4.651744 5.471377 2.630549 5.189757 47 H 3.463581 4.388965 6.572920 3.945718 5.962609 48 H 4.611341 3.467619 4.882064 3.365496 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452119 6.445467 0.000000 9 N 9.194082 11.289228 7.632528 0.000000 10 C 1.321798 1.358184 5.749140 9.975077 0.000000 11 C 2.203554 1.322365 5.676364 11.356427 2.087228 12 C 2.434862 3.603310 3.376455 10.049233 3.473816 13 C 3.298083 4.422535 2.970542 10.011834 4.295819 14 C 4.612015 5.903614 2.477601 10.051375 5.733516 15 C 5.743588 6.945544 3.172203 10.364949 6.792520 16 C 4.717499 6.437264 1.305051 8.894116 5.990992 17 C 6.038068 8.044173 2.306734 7.760539 7.353780 18 C 5.252280 7.378221 1.378668 6.862484 6.559772 19 C 8.260731 10.412962 6.486681 1.163207 9.126257 20 C 5.642883 7.882519 2.462903 5.393134 6.868958 21 C 6.554732 8.806548 3.732655 4.832391 7.735557 22 C 7.280030 9.531825 4.877854 3.510297 8.354277 23 C 7.206601 9.422258 5.089872 2.592218 8.190299 24 C 6.385032 8.561753 4.252119 3.510859 7.372467 25 C 5.551913 7.754345 2.871215 4.833519 6.671797 26 C 4.023904 4.382675 4.427093 11.345556 4.659749 27 C 4.398062 4.502545 5.182017 11.509321 4.788069 28 C 5.483849 5.080345 6.531503 12.822277 5.635616 29 C 6.176455 5.530724 7.208145 13.915484 6.306664 30 C 5.916749 5.429100 6.690577 13.790397 6.209218 31 C 4.909437 4.874147 5.366030 12.572106 5.435012 32 H 2.101052 2.151162 6.370085 9.682594 1.081941 33 H 3.232416 2.149299 6.169751 12.299369 3.147101 34 H 3.261643 5.056524 1.907529 8.163360 4.409266 35 H 5.086754 6.131428 3.322087 10.947835 6.144543 36 H 6.908178 8.932333 3.350784 7.717404 8.207321 37 H 6.921438 9.124471 4.073540 5.635896 8.124770 38 H 8.109784 10.340648 5.835955 3.493170 9.151518 39 H 6.645555 8.712928 4.891965 3.494528 7.514849 40 H 5.142511 7.241849 2.525472 5.647407 6.240723 41 H 4.189400 4.576462 4.923847 10.699617 4.596009 42 H 7.124367 6.257624 8.281163 14.916468 7.132392 43 H 6.713665 6.094987 7.452702 14.704883 6.976483 44 H 3.262708 3.955246 4.086051 10.978988 4.118073 45 H 2.525012 4.187243 2.767008 9.223776 3.752450 46 H 5.647715 6.984994 2.990156 9.638248 6.683351 47 H 6.642694 7.932483 3.470410 10.546361 7.752713 48 H 6.086790 6.954805 4.179245 11.326960 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901004 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969526 2.522588 1.504339 2.481252 17 C 7.214483 4.789554 4.817745 3.915583 4.672558 18 C 6.680887 4.387784 4.270167 3.670775 4.346705 19 C 10.393948 8.972063 8.928116 8.919971 9.263381 20 C 7.399993 5.369003 5.282847 4.933551 5.478300 21 C 8.386611 6.411868 6.528367 6.146311 6.769078 22 C 9.268708 7.491996 7.594966 7.344612 7.885200 23 C 9.275062 7.683407 7.629076 7.543387 7.934273 24 C 8.392747 6.839701 6.597975 6.599052 6.872931 25 C 7.414291 5.641199 5.342754 5.237076 5.562502 26 C 3.319163 2.518453 1.525002 2.538019 2.997950 27 C 3.751908 3.587975 2.534604 3.622778 3.664329 28 C 4.416137 4.729767 3.809702 4.770121 4.655325 29 C 4.715271 5.090069 4.354538 5.125933 5.093481 30 C 4.372317 4.400176 3.851719 4.424445 4.634197 31 C 3.676387 3.114031 2.564716 3.127938 3.614974 32 H 3.132196 4.460723 5.220261 6.637591 7.643311 33 H 1.081055 2.858750 3.601245 4.874323 5.925284 34 H 4.413560 2.665744 1.923670 2.470586 3.066011 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131657 5.747477 5.877038 4.951741 5.671680 37 H 8.625505 6.564885 6.820697 6.312893 7.046800 38 H 10.103821 8.352752 8.556518 8.275331 8.863586 39 H 8.645600 7.296878 6.939118 7.074752 7.214810 40 H 6.868861 5.155141 4.627114 4.613645 4.791229 41 H 4.046719 3.828658 2.726203 3.862673 3.817611 42 H 5.547967 6.138368 5.438428 6.176510 6.056796 43 H 5.013804 5.081043 4.701132 5.099704 5.346587 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177376 2.732849 4.178949 46 H 6.091054 4.227280 2.788535 2.170420 1.092464 47 H 6.849703 4.710597 3.515007 2.171285 1.092981 48 H 5.882898 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424894 23 C 6.327709 5.206822 4.270279 1.429010 2.800917 24 C 5.545463 4.944574 3.764667 2.452432 2.425319 25 C 4.161918 3.764109 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290605 6.763102 27 C 4.872064 7.236187 6.550398 10.519818 7.365669 28 C 6.126853 8.529532 7.903411 11.853927 8.745429 29 C 6.579276 8.992559 8.553449 12.907456 9.546682 30 C 5.875430 8.224401 7.967952 12.731052 9.097489 31 C 4.534315 6.862765 6.616149 11.491818 7.770046 32 H 6.777146 7.955813 7.073289 8.927409 7.172793 33 H 5.731591 7.623506 7.225560 11.306802 8.092716 34 H 2.423631 4.173432 3.158319 7.100100 3.772272 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829014 2.741458 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187453 5.883539 4.634031 2.675956 3.408612 40 H 3.784444 4.035255 2.687819 4.592466 2.152602 41 H 4.888079 7.130899 6.269364 9.753096 6.897772 42 H 7.643366 10.059191 9.629702 13.924450 10.616715 43 H 6.521784 8.787391 8.671919 13.627369 9.876297 44 H 3.380024 5.139820 5.009009 9.885453 6.130859 45 H 2.556540 3.927150 3.540185 8.132906 4.485793 46 H 2.766994 4.796207 4.187643 8.573817 5.083992 47 H 2.690436 4.482117 4.395358 9.435811 5.582032 48 H 3.436360 5.706862 5.403215 10.241550 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036469 9.077446 9.031275 7.922574 6.712399 27 C 8.698272 9.605495 9.359304 8.137015 7.052984 28 C 10.081523 10.988723 10.717732 9.473264 8.413857 29 C 10.846821 11.853699 11.708773 10.518614 9.377774 30 C 10.332344 11.439374 11.457457 10.361851 9.131783 31 C 8.978977 10.110005 10.189890 9.146958 7.885059 32 H 7.948447 8.400361 8.132940 7.369580 6.859092 33 H 9.105668 10.072778 10.137531 9.239081 8.180535 34 H 5.103333 5.998935 5.846433 4.729981 3.535834 35 H 6.804414 8.074363 8.403206 7.546283 6.171291 36 H 2.932195 4.252799 5.275702 5.288971 4.291937 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247785 9.040379 8.663091 7.389036 6.406330 42 H 11.923891 12.919667 12.745669 11.534804 10.415957 43 H 11.065108 12.224334 12.325168 11.275117 10.012333 44 H 7.095341 8.254078 8.567406 7.791206 6.554835 45 H 5.426129 6.526796 6.825767 6.107363 4.917502 46 H 6.440753 7.428330 7.307558 6.150629 4.920062 47 H 6.779494 7.936265 8.091759 7.127044 5.814697 48 H 7.831981 8.935014 8.935033 7.822227 6.540012 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627973 5.616671 6.436680 7.198437 7.207983 33 H 3.174171 3.707454 4.121328 4.109446 3.623710 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600774 10.033371 9.220645 37 H 8.340740 9.143960 10.514579 11.166449 10.527484 38 H 10.055763 10.629479 12.015071 12.850780 12.390345 39 H 8.144754 8.174172 9.455711 10.593242 10.578477 40 H 5.893516 6.117446 7.455320 8.467922 8.313858 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995528 4.059898 45 H 3.463033 4.490933 5.717381 6.142523 5.438013 46 H 3.324188 3.653436 4.731991 5.436516 5.219839 47 H 4.007345 4.726430 5.637064 5.957006 5.402466 48 H 2.666408 3.192196 3.926365 4.232196 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472044 0.000000 33 H 3.117170 4.163172 0.000000 34 H 4.434974 5.040323 4.990452 0.000000 35 H 2.835357 7.123707 4.775677 3.474752 0.000000 36 H 7.860921 8.760488 8.544681 5.216188 5.207827 37 H 9.150396 8.403792 9.278455 5.631673 6.818142 38 H 11.044744 9.155399 10.910893 7.022415 8.942668 39 H 9.441239 7.423582 9.517850 5.019224 8.084089 40 H 7.126869 6.494816 7.597413 2.752258 5.630491 41 H 3.369651 5.280827 4.269639 3.172574 4.523808 42 H 3.390748 7.979691 4.876531 6.933496 6.066636 43 H 2.136503 7.996107 4.120422 6.556915 4.579107 44 H 2.813041 5.156232 2.674041 3.644859 2.556624 45 H 4.109389 4.602899 3.785351 2.558478 3.022906 46 H 4.246923 7.426669 6.270257 2.646014 3.063027 47 H 4.426128 8.601577 6.839902 3.874279 2.512201 48 H 3.062288 7.887489 5.749385 3.741838 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312232 0.000000 38 H 4.712222 2.456521 0.000000 39 H 6.302906 4.960175 4.306913 0.000000 40 H 4.764139 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804192 10.086087 7.324585 5.426032 42 H 11.096122 12.249500 13.922129 11.567822 9.485764 43 H 9.734635 11.177287 13.144216 11.543757 9.235813 44 H 6.030729 7.107280 9.061360 8.306332 6.113532 45 H 4.832534 5.528677 7.345075 6.678596 4.606688 46 H 5.807128 6.876376 8.453260 6.377319 4.041502 47 H 5.372227 6.965039 8.864992 7.545711 5.158368 48 H 6.703008 8.111958 9.924058 8.087234 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995943 4.538487 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494523 6.390638 6.054389 4.766712 4.410452 47 H 4.896114 6.870054 5.981434 4.905119 4.824664 48 H 3.557314 5.128277 4.538819 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692915922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000018 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 2207. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3619 3373. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2257 201. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000067 0.000000672 0.000000378 2 9 0.000000352 0.000001086 0.000000665 3 9 -0.000000414 0.000000336 -0.000000124 4 8 -0.000000093 -0.000000089 -0.000000103 5 7 0.000000561 -0.000000304 0.000000451 6 7 0.000000705 -0.000000497 0.000000164 7 7 0.000001253 -0.000000557 0.000000529 8 7 -0.000000129 0.000000047 -0.000000194 9 7 -0.000000432 -0.000002043 -0.000001159 10 6 0.000000938 -0.000000654 0.000000105 11 6 0.000000913 -0.000000156 0.000000508 12 6 0.000000523 0.000000217 0.000000343 13 6 -0.000000022 0.000000325 0.000000171 14 6 -0.000000187 0.000000615 0.000000167 15 6 -0.000000656 0.000000861 -0.000000016 16 6 -0.000000179 0.000000476 0.000000139 17 6 -0.000000115 0.000000283 0.000000081 18 6 -0.000000164 -0.000000020 -0.000000053 19 6 -0.000000325 -0.000001721 -0.000000932 20 6 -0.000000176 -0.000000494 -0.000000358 21 6 -0.000000076 -0.000000645 -0.000000293 22 6 -0.000000156 -0.000001050 -0.000000496 23 6 -0.000000267 -0.000001327 -0.000000732 24 6 -0.000000424 -0.000001126 -0.000000783 25 6 -0.000000423 -0.000000696 -0.000000595 26 6 -0.000000037 0.000000536 0.000000203 27 6 -0.000000193 0.000000327 0.000000025 28 6 -0.000000299 0.000000570 0.000000063 29 6 -0.000000086 0.000000894 0.000000332 30 6 0.000000085 0.000001084 0.000000566 31 6 0.000000074 0.000000926 0.000000452 32 1 0.000000970 -0.000001139 0.000000099 33 1 0.000000867 0.000000230 0.000000578 34 1 -0.000000156 -0.000000147 -0.000000143 35 1 -0.000000020 0.000000941 0.000000384 36 1 0.000000009 0.000000270 0.000000107 37 1 0.000000132 -0.000000490 -0.000000126 38 1 0.000000007 -0.000001186 -0.000000496 39 1 -0.000000602 -0.000001316 -0.000000952 40 1 -0.000000497 -0.000000597 -0.000000568 41 1 -0.000000332 0.000000051 -0.000000163 42 1 -0.000000148 0.000001047 0.000000368 43 1 0.000000205 0.000001388 0.000000724 44 1 0.000000637 0.000000473 0.000000606 45 1 0.000000528 0.000000046 0.000000326 46 1 -0.000000771 0.000000533 -0.000000233 47 1 -0.000000771 0.000001034 -0.000000024 48 1 -0.000000675 0.000000984 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 RMS 0.000000605 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 0.000000035 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 68 DE= 1.59D-11 DEPred=-1.03D-11 R=-1.54D+00 Trust test=-1.54D+00 RLast= 7.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 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 --- 0.00191 0.00256 0.00307 0.00400 0.00496 Eigenvalues --- 0.00797 0.00941 0.01205 0.01416 0.01625 Eigenvalues --- 0.01797 0.01918 0.02041 0.02068 0.02079 Eigenvalues --- 0.02129 0.02140 0.02166 0.02175 0.02185 Eigenvalues --- 0.02192 0.02202 0.02208 0.02227 0.02229 Eigenvalues --- 0.02237 0.02253 0.02266 0.02301 0.02397 Eigenvalues --- 0.02485 0.02495 0.03108 0.04623 0.04632 Eigenvalues --- 0.04879 0.05102 0.05445 0.05539 0.05580 Eigenvalues --- 0.05759 0.05999 0.06548 0.06723 0.07098 Eigenvalues --- 0.07410 0.08535 0.08565 0.09845 0.12599 Eigenvalues --- 0.14979 0.15542 0.15810 0.15863 0.15955 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16021 0.16110 0.16175 0.16873 0.18410 Eigenvalues --- 0.18861 0.19297 0.20679 0.22007 0.22089 Eigenvalues --- 0.22319 0.22943 0.23022 0.23362 0.23854 Eigenvalues --- 0.23994 0.24611 0.24740 0.24844 0.24970 Eigenvalues --- 0.25078 0.25125 0.25810 0.26079 0.26669 Eigenvalues --- 0.27391 0.29229 0.29385 0.29481 0.31108 Eigenvalues --- 0.32418 0.33490 0.34424 0.34481 0.34521 Eigenvalues --- 0.34581 0.34692 0.34815 0.35283 0.35342 Eigenvalues --- 0.35414 0.35446 0.35470 0.35491 0.35586 Eigenvalues --- 0.35695 0.35963 0.36012 0.36374 0.36828 Eigenvalues --- 0.39716 0.40330 0.40921 0.41775 0.42333 Eigenvalues --- 0.42866 0.44132 0.45363 0.45687 0.46536 Eigenvalues --- 0.46701 0.46816 0.47486 0.47548 0.47863 Eigenvalues --- 0.47987 0.48393 0.49144 0.50797 0.51497 Eigenvalues --- 0.52229 0.53698 0.54135 0.56070 0.59238 Eigenvalues --- 0.63350 0.67527 1.25938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.13795599D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91171886D-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 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 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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=-9.054976D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979385 6.699118 2 9 0 -1.993587 10.817064 2.790059 3 9 0 2.391070 9.345635 -0.041705 4 8 0 1.083792 8.428312 4.480284 5 7 0 1.110961 11.214344 5.090830 6 7 0 2.125212 10.941048 5.939624 7 7 0 2.681804 12.650502 4.565855 8 7 0 -0.489285 7.380115 6.492279 9 7 0 3.766242 4.199942 11.972470 10 6 0 3.039721 11.827056 5.584922 11 6 0 1.460337 12.231165 4.281556 12 6 0 -0.109731 10.439021 5.114064 13 6 0 -0.053229 9.196322 4.182438 14 6 0 -1.352503 8.344424 4.379586 15 6 0 -1.369614 7.119280 3.455854 16 6 0 -1.475251 7.895616 5.810159 17 6 0 -2.183640 7.277649 8.054227 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681996 11.262305 20 6 0 0.123672 6.433772 8.681939 21 6 0 -0.110554 6.363026 10.063670 22 6 0 0.820045 5.787201 10.912887 23 6 0 2.016357 5.273850 10.389999 24 6 0 2.265953 5.345829 9.012367 25 6 0 1.325540 5.921060 8.171991 26 6 0 0.071670 9.646019 2.730611 27 6 0 1.188202 9.284992 1.974452 28 6 0 1.302792 9.709720 0.659448 29 6 0 0.338848 10.493379 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997091 11.883994 6.085718 33 1 0 0.802749 12.631561 3.522648 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210903 8.979288 4.143889 36 1 0 -2.733836 7.069990 8.960794 37 1 0 -1.020653 6.776435 10.485648 38 1 0 0.630867 5.739946 11.979857 39 1 0 3.190934 4.948826 8.607960 40 1 0 1.514060 5.969926 7.105434 41 1 0 1.960915 8.672301 2.421527 42 1 0 0.461927 10.806424 -0.986574 43 1 0 -1.566286 11.471870 0.357105 44 1 0 -0.941647 11.087926 4.835971 45 1 0 -0.251924 10.115143 6.146428 46 1 0 -0.489831 6.497035 3.635493 47 1 0 -2.264920 6.519246 3.637495 48 1 0 -1.371371 7.427253 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927244 0.000000 3 F 8.717677 5.423025 0.000000 4 O 4.639108 4.246559 4.795711 0.000000 5 N 5.446915 3.884532 5.610139 2.852276 0.000000 6 N 5.938297 5.186486 6.196153 3.086757 1.350499 7 N 7.632948 5.326746 5.677700 4.515290 2.192189 8 N 2.556056 5.270862 7.406258 2.760691 4.384765 9 N 9.349247 12.699551 13.141904 9.011520 10.178867 10 C 7.218613 5.845129 6.183618 4.073983 2.083185 11 C 6.596215 4.019183 5.280448 3.826613 1.345701 12 C 4.088701 3.015432 5.833648 2.422627 1.446290 13 C 4.036804 2.886263 4.882651 1.404054 2.500586 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715550 3.808705 5.597528 2.963482 5.059243 16 C 1.737248 4.233738 7.162074 2.932752 4.268475 17 C 1.714648 6.346263 9.526209 4.977269 5.927368 18 C 2.543235 6.358898 8.775635 4.072377 5.347424 19 C 8.188895 11.583013 12.242482 7.976887 9.179126 20 C 3.982879 7.642662 9.472170 4.749097 6.060089 21 C 4.699297 8.734397 10.829251 6.071743 7.053831 22 C 6.073851 9.959738 11.624700 6.958693 7.964600 23 C 6.764699 10.225750 11.204476 6.763507 8.011892 24 C 6.297188 9.316395 9.899006 5.607048 7.152058 25 C 4.981853 7.997040 8.962581 4.469167 6.128496 26 C 5.267919 2.374904 3.627062 2.359779 3.018344 27 C 6.424960 3.624395 2.348501 2.650282 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156115 30 C 6.931677 2.343710 3.610208 4.799895 4.715293 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006219 6.920110 6.824066 4.796505 3.125377 33 H 6.777331 3.413002 5.101439 4.320110 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249223 35 H 2.845766 2.292925 6.231497 3.357343 4.114237 36 H 2.448639 7.257169 10.606046 6.041051 6.850895 37 H 4.423486 8.746164 11.360713 6.574328 7.303621 38 H 6.770153 10.822074 12.673486 7.979727 8.812391 39 H 7.122453 9.755176 9.735935 5.795221 7.480188 40 H 4.926382 7.377045 7.952745 3.622182 5.632499 41 H 6.561039 4.513746 2.589579 2.251079 3.782801 42 H 8.877448 4.504732 2.597744 5.994053 6.125559 43 H 7.374030 2.555509 4.510054 5.769469 5.444458 44 H 4.150930 2.316398 6.159082 3.361913 2.072229 45 H 3.497182 3.845945 6.772780 2.721318 2.044502 46 H 4.208559 4.651741 5.471371 2.630550 5.189754 47 H 3.463570 4.388965 6.572916 3.945719 5.962608 48 H 4.611335 3.467616 4.882061 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452108 6.445455 0.000000 9 N 9.194059 11.289194 7.632529 0.000000 10 C 1.321798 1.358184 5.749127 9.975042 0.000000 11 C 2.203554 1.322366 5.676355 11.356403 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733514 15 C 5.743590 6.945538 3.172206 10.364955 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038066 8.044179 2.306734 7.760541 7.353779 18 C 5.252272 7.378216 1.378668 6.862484 6.559763 19 C 8.260709 10.412931 6.486681 1.163207 9.126225 20 C 5.642870 7.882506 2.462903 5.393135 6.868942 21 C 6.554746 8.806564 3.732658 4.832391 7.735570 22 C 7.280037 9.531833 4.877857 3.510297 8.354281 23 C 7.206582 9.422232 5.089873 2.592217 8.190271 24 C 6.384985 8.561696 4.252117 3.510859 7.372408 25 C 5.551866 7.754292 2.871212 4.833520 6.671741 26 C 4.023916 4.382674 4.427092 11.345553 4.659758 27 C 4.398079 4.502540 5.182015 11.509317 4.788079 28 C 5.483867 5.080344 6.531502 12.822274 5.635631 29 C 6.176472 5.530730 7.208145 13.915480 6.306681 30 C 5.916763 5.429109 6.690576 13.790394 6.209233 31 C 4.909448 4.874155 5.366030 12.572103 5.435023 32 H 2.101052 2.151162 6.370069 9.682551 1.081941 33 H 3.232416 2.149299 6.169745 12.299349 3.147101 34 H 3.261640 5.056508 1.907528 8.163358 4.409255 35 H 5.086753 6.131431 3.322087 10.947835 6.144543 36 H 6.908177 8.932343 3.350784 7.717407 8.207323 37 H 6.921474 9.124516 4.073546 5.635895 8.124809 38 H 8.109806 10.340674 5.835958 3.493170 9.151539 39 H 6.645488 8.712843 4.891961 3.494528 7.514764 40 H 5.142438 7.241766 2.525466 5.647407 6.240638 41 H 4.189417 4.576451 4.923845 10.699613 4.596017 42 H 7.124384 6.257631 8.281162 14.916464 7.132410 43 H 6.713677 6.095000 7.452702 14.704880 6.976499 44 H 3.262705 3.955250 4.086056 10.978987 4.118074 45 H 2.525008 4.187244 2.767008 9.223775 3.752447 46 H 5.647718 6.984984 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470413 10.546368 7.752711 48 H 6.086796 6.954801 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214495 4.789565 4.817749 3.915583 4.672553 18 C 6.680886 4.387790 4.270168 3.670775 4.346705 19 C 10.393927 8.972060 8.928113 8.919972 9.263386 20 C 7.399987 5.369006 5.282848 4.933551 5.478302 21 C 8.386632 6.411890 6.528379 6.146315 6.769075 22 C 9.268721 7.492013 7.594975 7.344615 7.885199 23 C 9.275045 7.683406 7.629074 7.543388 7.934278 24 C 8.392702 6.839682 6.597963 6.599050 6.872941 25 C 7.414248 5.641178 5.342740 5.237074 5.562511 26 C 3.319158 2.518453 1.525002 2.538018 2.997947 27 C 3.751896 3.587976 2.534604 3.622777 3.664326 28 C 4.416127 4.729768 3.809702 4.770120 4.655321 29 C 4.715268 5.090069 4.354538 5.125933 5.093477 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114030 2.564716 3.127938 3.614971 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601235 4.874320 5.925273 34 H 4.413545 2.665744 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131671 5.747489 5.877042 4.951741 5.671675 37 H 8.625552 6.564924 6.820720 6.312900 7.046795 38 H 10.103850 8.352778 8.556533 8.275336 8.863583 39 H 8.645531 7.296845 6.939097 7.074748 7.214823 40 H 6.868791 5.155100 4.627086 4.613639 4.791244 41 H 4.046702 3.828659 2.726203 3.862672 3.817608 42 H 5.547964 6.138367 5.438428 6.176509 6.056793 43 H 5.013811 5.081042 4.701132 5.099704 5.346585 44 H 2.717333 1.091099 2.189648 2.811386 4.223508 45 H 3.299566 1.091280 2.177376 2.732847 4.178949 46 H 6.091043 4.227280 2.788534 2.170420 1.092464 47 H 6.849698 4.710597 3.515007 2.171285 1.092981 48 H 5.882891 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028544 2.502848 3.717706 1.403228 22 C 5.979266 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236187 6.550398 10.519815 7.365668 28 C 6.126852 8.529533 7.903410 11.853924 8.745428 29 C 6.579276 8.992561 8.553450 12.907453 9.546681 30 C 5.875430 8.224404 7.967953 12.731050 9.097490 31 C 4.534316 6.862769 6.616151 11.491816 7.770047 32 H 6.777139 7.955807 7.073275 8.927369 7.172771 33 H 5.731594 7.623523 7.225564 11.306785 8.092714 34 H 2.423631 4.173433 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829019 2.741452 2.729871 4.583060 2.163391 38 H 6.866427 5.069176 4.648109 2.675454 3.408065 39 H 6.187450 5.883543 4.634032 2.675956 3.408612 40 H 3.784441 4.035261 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269363 9.753092 6.897770 42 H 7.643366 10.059193 9.629702 13.924447 10.616715 43 H 6.521786 8.787395 8.671921 13.627366 9.876298 44 H 3.380032 5.139837 5.009020 9.885453 6.130866 45 H 2.556541 3.927161 3.540192 8.132906 4.485798 46 H 2.766994 4.796202 4.187644 8.573823 5.083995 47 H 2.690435 4.482109 4.395357 9.435817 5.582033 48 H 3.436360 5.706858 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036480 9.077454 9.031273 7.922561 6.712386 27 C 8.698281 9.605503 9.359301 8.137002 7.052970 28 C 10.081532 10.988730 10.717730 9.473251 8.413843 29 C 10.846831 11.853707 11.708771 10.518602 9.377762 30 C 10.332355 11.439382 11.457455 10.361839 9.131771 31 C 8.978989 10.110014 10.189889 9.146946 7.885048 32 H 7.948455 8.400360 8.132905 7.369512 6.859030 33 H 9.105692 10.072794 10.137518 9.239041 8.180497 34 H 5.103343 5.998943 5.846432 4.729968 3.535819 35 H 6.804418 8.074366 8.403206 7.546280 6.171287 36 H 2.932190 4.252797 5.275706 5.288977 4.291944 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247793 9.040386 8.663088 7.389022 6.406315 42 H 11.923901 12.919675 12.745667 11.534792 10.415945 43 H 11.065119 12.224343 12.325167 11.275106 10.012322 44 H 7.095367 8.254098 8.567408 7.791191 6.554820 45 H 5.426154 6.526816 6.825768 6.107346 4.917482 46 H 6.440750 7.428330 7.307564 6.150641 4.920074 47 H 6.779485 7.936260 8.091764 7.127059 5.814712 48 H 7.831980 8.935015 8.935037 7.822235 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627984 5.616687 6.436701 7.198459 7.208002 33 H 3.174155 3.707426 4.121300 4.109427 3.623702 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302190 8.312496 9.600775 10.033373 9.220648 37 H 8.340761 9.143979 10.514598 11.166469 10.527504 38 H 10.055778 10.629492 12.015084 12.850794 12.390359 39 H 8.144733 8.174149 9.455688 10.593220 10.578456 40 H 5.893490 6.117420 7.455295 8.467899 8.313836 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995525 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324184 3.653431 4.731985 5.436511 5.219835 47 H 4.007343 4.726427 5.637060 5.957003 5.402464 48 H 2.666406 3.192194 3.926362 4.232192 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472057 0.000000 33 H 3.117165 4.163172 0.000000 34 H 4.434974 5.040313 4.990436 0.000000 35 H 2.835358 7.123707 4.775682 3.474752 0.000000 36 H 7.860925 8.760483 8.544703 5.216190 5.207827 37 H 9.150418 8.403826 9.278506 5.631691 6.818150 38 H 11.044759 9.155417 10.910925 7.022427 8.942673 39 H 9.441219 7.423486 9.517786 5.019203 8.084083 40 H 7.126847 6.494725 7.597348 2.752224 5.630484 41 H 3.369651 5.280841 4.269608 3.172574 4.523807 42 H 3.390748 7.979715 4.876511 6.933496 6.066637 43 H 2.136503 7.996125 4.120422 6.556915 4.579108 44 H 2.813039 5.156231 2.674050 3.644860 2.556627 45 H 4.109387 4.602896 3.785356 2.558480 3.022900 46 H 4.246920 7.426668 6.270240 2.646018 3.063027 47 H 4.426127 8.601575 6.839896 3.874281 2.512202 48 H 3.062285 7.887494 5.749373 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312218 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764149 4.301287 4.959125 2.472274 0.000000 41 H 8.207929 8.804210 10.086100 7.324560 5.426002 42 H 11.096124 12.249519 13.922143 11.567801 9.485741 43 H 9.734639 11.177308 13.144231 11.543737 9.235793 44 H 6.030748 7.107324 9.061391 8.306303 6.113500 45 H 4.832546 5.528720 7.345105 6.678567 4.606649 46 H 5.807122 6.876369 8.453257 6.377336 4.041523 47 H 5.372217 6.965023 8.864981 7.545733 5.158395 48 H 6.703002 8.111955 9.924057 8.087245 5.702679 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538483 0.000000 45 H 4.566546 7.201886 6.089706 1.771813 0.000000 46 H 3.494518 6.390633 6.054385 4.766714 4.410454 47 H 4.896111 6.870051 5.981432 4.905123 4.824663 48 H 3.557313 5.128274 4.538815 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293475 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695160045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000016 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 53. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 53. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2446 619. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000060 0.000000730 0.000000293 2 9 0.000000288 0.000001099 0.000000663 3 9 -0.000000452 0.000000364 -0.000000115 4 8 -0.000000139 -0.000000016 -0.000000222 5 7 0.000000742 -0.000000005 0.000000222 6 7 0.000000868 -0.000000691 0.000000325 7 7 0.000000834 -0.000000537 0.000000320 8 7 -0.000000262 0.000000075 -0.000000039 9 7 -0.000000473 -0.000002018 -0.000001196 10 6 0.000000908 -0.000000832 0.000000256 11 6 0.000000931 -0.000000005 0.000000485 12 6 0.000000465 0.000000076 0.000000364 13 6 0.000000090 0.000000391 0.000000144 14 6 -0.000000182 0.000000618 0.000000193 15 6 -0.000000623 0.000000786 -0.000000023 16 6 -0.000000080 0.000000429 0.000000069 17 6 0.000000034 0.000000297 0.000000051 18 6 -0.000000108 -0.000000137 -0.000000016 19 6 -0.000000094 -0.000001883 -0.000000721 20 6 -0.000000197 -0.000000464 -0.000000295 21 6 -0.000000046 -0.000000624 -0.000000443 22 6 -0.000000192 -0.000000982 -0.000000496 23 6 -0.000000459 -0.000001215 -0.000000826 24 6 -0.000000480 -0.000001120 -0.000000965 25 6 -0.000000442 -0.000000724 -0.000000519 26 6 0.000000012 0.000000520 0.000000239 27 6 -0.000000198 0.000000354 0.000000002 28 6 -0.000000260 0.000000515 0.000000129 29 6 -0.000000102 0.000000917 0.000000321 30 6 0.000000098 0.000001097 0.000000490 31 6 0.000000122 0.000000919 0.000000483 32 1 0.000001032 -0.000001126 0.000000128 33 1 0.000000939 0.000000168 0.000000687 34 1 -0.000000212 -0.000000154 -0.000000070 35 1 -0.000000039 0.000000946 0.000000385 36 1 0.000000045 0.000000264 0.000000145 37 1 0.000000141 -0.000000442 -0.000000120 38 1 0.000000048 -0.000001173 -0.000000469 39 1 -0.000000595 -0.000001368 -0.000000928 40 1 -0.000000523 -0.000000635 -0.000000565 41 1 -0.000000332 0.000000065 -0.000000176 42 1 -0.000000147 0.000001043 0.000000374 43 1 0.000000194 0.000001387 0.000000729 44 1 0.000000645 0.000000460 0.000000557 45 1 0.000000527 0.000000064 0.000000382 46 1 -0.000000797 0.000000544 -0.000000245 47 1 -0.000000791 0.000001025 -0.000000021 48 1 -0.000000679 0.000000995 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002018 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000050 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= 3.09D-11 DEPred=-9.05D-12 R=-3.42D+00 Trust test=-3.42D+00 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 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 --- 0.00189 0.00268 0.00302 0.00397 0.00464 Eigenvalues --- 0.00803 0.00947 0.01227 0.01411 0.01626 Eigenvalues --- 0.01797 0.01919 0.02042 0.02068 0.02080 Eigenvalues --- 0.02128 0.02141 0.02165 0.02175 0.02186 Eigenvalues --- 0.02191 0.02202 0.02209 0.02227 0.02230 Eigenvalues --- 0.02237 0.02254 0.02266 0.02301 0.02400 Eigenvalues --- 0.02484 0.02496 0.03114 0.04629 0.04631 Eigenvalues --- 0.04915 0.05104 0.05436 0.05538 0.05582 Eigenvalues --- 0.05728 0.06019 0.06577 0.06724 0.07093 Eigenvalues --- 0.07409 0.08538 0.08560 0.09862 0.12596 Eigenvalues --- 0.14973 0.15546 0.15827 0.15872 0.15955 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16020 0.16111 0.16174 0.16864 0.18482 Eigenvalues --- 0.18891 0.19289 0.20721 0.22014 0.22138 Eigenvalues --- 0.22371 0.22948 0.23053 0.23350 0.23847 Eigenvalues --- 0.23991 0.24619 0.24745 0.24847 0.24969 Eigenvalues --- 0.25079 0.25121 0.25807 0.26085 0.26670 Eigenvalues --- 0.27399 0.29221 0.29379 0.29483 0.31102 Eigenvalues --- 0.32428 0.33481 0.34440 0.34487 0.34524 Eigenvalues --- 0.34600 0.34691 0.34817 0.35292 0.35345 Eigenvalues --- 0.35415 0.35447 0.35472 0.35491 0.35590 Eigenvalues --- 0.35697 0.35962 0.36001 0.36377 0.36839 Eigenvalues --- 0.39726 0.40345 0.41027 0.41798 0.42334 Eigenvalues --- 0.42881 0.44166 0.45367 0.45692 0.46531 Eigenvalues --- 0.46727 0.46819 0.47487 0.47543 0.47871 Eigenvalues --- 0.47989 0.48385 0.49149 0.50793 0.51529 Eigenvalues --- 0.52302 0.53718 0.54136 0.56059 0.59252 Eigenvalues --- 0.63328 0.67558 1.25995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-4.48919439D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89384393D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 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2.09545 A59 2.09359 -0.00000 0.00000 0.00000 0.00000 2.09359 A60 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10899 0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A66 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 A73 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A74 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A75 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 A76 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A77 2.11967 0.00000 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0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000210 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.879941D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965467 7.979395 6.699119 2 9 0 -1.993587 10.817054 2.790057 3 9 0 2.391085 9.345652 -0.041697 4 8 0 1.083798 8.428313 4.480286 5 7 0 1.110949 11.214352 5.090828 6 7 0 2.125214 10.941055 5.939606 7 7 0 2.681765 12.650540 4.565860 8 7 0 -0.489282 7.380105 6.492276 9 7 0 3.766228 4.199914 11.972469 10 6 0 3.039706 11.827082 5.584908 11 6 0 1.460301 12.231192 4.281568 12 6 0 -0.109734 10.439015 5.114066 13 6 0 -0.053225 9.196318 4.182439 14 6 0 -1.352496 8.344415 4.379582 15 6 0 -1.369599 7.119270 3.455852 16 6 0 -1.475246 7.895610 5.810156 17 6 0 -2.183633 7.277661 8.054230 18 6 0 -0.864000 7.030442 7.772138 19 6 0 2.981158 4.681974 11.262304 20 6 0 0.123674 6.433769 8.681939 21 6 0 -0.110530 6.363075 10.063676 22 6 0 0.820066 5.787244 10.912893 23 6 0 2.016350 5.273835 10.389998 24 6 0 2.265923 5.345763 9.012359 25 6 0 1.325514 5.921001 8.171983 26 6 0 0.071676 9.646019 2.730612 27 6 0 1.188212 9.284999 1.974456 28 6 0 1.302803 9.709730 0.659453 29 6 0 0.338857 10.493384 0.044095 30 6 0 -0.779688 10.860658 0.785680 31 6 0 -0.892153 10.436131 2.099932 32 1 0 3.997081 11.884025 6.085693 33 1 0 0.802698 12.631591 3.522675 34 1 0 0.898811 7.980883 5.329979 35 1 0 -2.210898 8.979275 4.143881 36 1 0 -2.733827 7.070009 8.960800 37 1 0 -1.020605 6.776530 10.485658 38 1 0 0.630908 5.740029 11.979869 39 1 0 3.190883 4.948715 8.607947 40 1 0 1.514015 5.969829 7.105421 41 1 0 1.960927 8.672312 2.421532 42 1 0 0.461937 10.806432 -0.986569 43 1 0 -1.566283 11.471865 0.357104 44 1 0 -0.941657 11.087912 4.835977 45 1 0 -0.251921 10.115135 6.146431 46 1 0 -0.489814 6.497027 3.635496 47 1 0 -2.264904 6.519233 3.637490 48 1 0 -1.371352 7.427242 2.407450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927233 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639105 4.246559 4.795711 0.000000 5 N 5.446899 3.884525 5.610134 2.852282 0.000000 6 N 5.938293 5.186478 6.196126 3.086752 1.350499 7 N 7.632930 5.326731 5.677707 4.515310 2.192189 8 N 2.556056 5.270862 7.406260 2.760693 4.384774 9 N 9.349246 12.699555 13.141910 9.011525 10.178891 10 C 7.218605 5.845117 6.183598 4.073991 2.083184 11 C 6.596192 4.019170 5.280466 3.826635 1.345701 12 C 4.088683 3.015433 5.833647 2.422627 1.446290 13 C 4.036797 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715560 3.808708 5.597533 2.963480 5.059245 16 C 1.737249 4.233736 7.162076 2.932752 4.268476 17 C 1.714649 6.346254 9.526209 4.977266 5.927356 18 C 2.543235 6.358894 8.775636 4.072376 5.347424 19 C 8.188894 11.583016 12.242488 7.976891 9.179148 20 C 3.982879 7.642660 9.472172 4.749098 6.060096 21 C 4.699298 8.734379 10.829239 6.071727 7.053802 22 C 6.073852 9.959724 11.624690 6.958680 7.964581 23 C 6.764698 10.225751 11.204480 6.763511 8.011909 24 C 6.297185 9.316410 9.899026 5.607069 7.152112 25 C 4.981850 7.997056 8.962601 4.469191 6.128549 26 C 5.267914 2.374904 3.627062 2.359779 3.018340 27 C 6.424958 3.624395 2.348501 2.650282 3.666080 28 C 7.595377 4.078214 1.344813 4.035933 4.683778 29 C 7.843981 3.617370 2.352932 4.949672 5.156107 30 C 6.931671 2.343710 3.610207 4.799895 4.715284 31 C 5.611301 1.354449 4.068829 3.688062 3.682866 32 H 8.006217 6.920098 6.824036 4.796509 3.125377 33 H 6.777300 3.412988 5.101481 4.320138 2.136046 34 H 4.099657 4.781322 5.739719 0.977953 3.249234 35 H 2.845764 2.292924 6.231496 3.357343 4.114237 36 H 2.448641 7.257160 10.606047 6.041047 6.850880 37 H 4.423488 8.746131 11.360687 6.574298 7.303559 38 H 6.770155 10.822052 12.673468 7.979707 8.812351 39 H 7.122450 9.755203 9.735969 5.795256 7.480271 40 H 4.926377 7.377075 7.952782 3.622232 5.632590 41 H 6.561039 4.513747 2.589579 2.251079 3.782799 42 H 8.877445 4.504732 2.597744 5.994053 6.125551 43 H 7.374023 2.555508 4.510054 5.769469 5.444449 44 H 4.150902 2.316400 6.159086 3.361913 2.072228 45 H 3.497167 3.845950 6.772777 2.721315 2.044503 46 H 4.208569 4.651745 5.471380 2.630549 5.189758 47 H 3.463587 4.388966 6.572921 3.945718 5.962609 48 H 4.611344 3.467621 4.882065 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452123 6.445472 0.000000 9 N 9.194093 11.289242 7.632528 0.000000 10 C 1.321798 1.358184 5.749146 9.975091 0.000000 11 C 2.203554 1.322365 5.676367 11.356437 2.087228 12 C 2.434862 3.603310 3.376455 10.049236 3.473816 13 C 3.298082 4.422537 2.970543 10.011835 4.295819 14 C 4.612015 5.903615 2.477601 10.051375 5.733517 15 C 5.743587 6.945547 3.172201 10.364946 6.792521 16 C 4.717500 6.437265 1.305051 8.894117 5.990994 17 C 6.038067 8.044169 2.306734 7.760539 7.353778 18 C 5.252282 7.378223 1.378667 6.862484 6.559775 19 C 8.260741 10.412975 6.486681 1.163207 9.126271 20 C 5.642888 7.882524 2.462903 5.393134 6.868964 21 C 6.554724 8.806538 3.732654 4.832391 7.735549 22 C 7.280025 9.531820 4.877853 3.510297 8.354272 23 C 7.206610 9.422268 5.089872 2.592218 8.190311 24 C 6.385054 8.561779 4.252120 3.510859 7.372493 25 C 5.551934 7.754369 2.871217 4.833520 6.671822 26 C 4.023901 4.382676 4.427093 11.345558 4.659747 27 C 4.398057 4.502548 5.182017 11.509322 4.788066 28 C 5.483843 5.080346 6.531504 12.822279 5.635612 29 C 6.176450 5.530723 7.208146 13.915486 6.306659 30 C 5.916745 5.429097 6.690577 13.790399 6.209214 31 C 4.909434 4.874145 5.366031 12.572107 5.435008 32 H 2.101052 2.151162 6.370091 9.682611 1.081941 33 H 3.232416 2.149299 6.169753 12.299378 3.147101 34 H 3.261646 5.056531 1.907530 8.163362 4.409271 35 H 5.086755 6.131428 3.322087 10.947836 6.144543 36 H 6.908176 8.932327 3.350784 7.717403 8.207318 37 H 6.921418 9.124448 4.073537 5.635897 8.124749 38 H 8.109772 10.340634 5.835953 3.493170 9.151505 39 H 6.645588 8.712966 4.891967 3.494528 7.514889 40 H 5.142547 7.241886 2.525475 5.647408 6.240762 41 H 4.189395 4.576467 4.923848 10.699619 4.596008 42 H 7.124361 6.257622 8.281163 14.916470 7.132386 43 H 6.713660 6.094983 7.452702 14.704885 6.976478 44 H 3.262708 3.955245 4.086051 10.978990 4.118073 45 H 2.525014 4.187243 2.767009 9.223778 3.752450 46 H 5.647715 6.984999 2.990153 9.638243 6.683353 47 H 6.642694 7.932485 3.470408 10.546358 7.752714 48 H 6.086788 6.954807 4.179243 11.326957 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392793 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901007 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969524 2.522588 1.504339 2.481252 17 C 7.214478 4.789549 4.817743 3.915583 4.672560 18 C 6.680886 4.387782 4.270166 3.670775 4.346705 19 C 10.393958 8.972066 8.928117 8.919971 9.263378 20 C 7.399996 5.369003 5.282847 4.933550 5.478299 21 C 8.386601 6.411858 6.528362 6.146309 6.769078 22 C 9.268701 7.491989 7.594961 7.344610 7.885200 23 C 9.275069 7.683409 7.629076 7.543387 7.934271 24 C 8.392767 6.839712 6.597981 6.599053 6.872926 25 C 7.414311 5.641210 5.342761 5.237077 5.562497 26 C 3.319166 2.518453 1.525002 2.538019 2.997950 27 C 3.751912 3.587975 2.534604 3.622779 3.664330 28 C 4.416140 4.729767 3.809702 4.770121 4.655326 29 C 4.715272 5.090069 4.354538 5.125934 5.093482 30 C 4.372316 4.400176 3.851719 4.424445 4.634199 31 C 3.676386 3.114031 2.564716 3.127938 3.614975 32 H 3.132196 4.460723 5.220261 6.637592 7.643311 33 H 1.081055 2.858750 3.601249 4.874324 5.925287 34 H 4.413566 2.665745 1.923670 2.470585 3.066009 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131649 5.747471 5.877036 4.951741 5.671683 37 H 8.625483 6.564867 6.820687 6.312890 7.046803 38 H 10.103807 8.352740 8.556512 8.275329 8.863588 39 H 8.645631 7.296895 6.939128 7.074754 7.214803 40 H 6.868893 5.155161 4.627127 4.613647 4.791221 41 H 4.046725 3.828658 2.726203 3.862674 3.817612 42 H 5.547967 6.138367 5.438428 6.176510 6.056797 43 H 5.013801 5.081043 4.701132 5.099703 5.346588 44 H 2.717326 1.091099 2.189647 2.811381 4.223506 45 H 3.299563 1.091280 2.177376 2.732849 4.178949 46 H 6.091059 4.227280 2.788535 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882900 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722663 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452352 2.424894 23 C 6.327708 5.206821 4.270278 1.429011 2.800917 24 C 5.545464 4.944572 3.764667 2.452433 2.425319 25 C 4.161918 3.764107 2.486908 3.718390 1.402643 26 C 3.865293 6.247915 5.756189 10.290607 6.763101 27 C 4.872064 7.236186 6.550398 10.519820 7.365669 28 C 6.126853 8.529532 7.903410 11.853929 8.745430 29 C 6.579276 8.992558 8.553449 12.907457 9.546682 30 C 5.875429 8.224399 7.967951 12.731054 9.097489 31 C 4.534314 6.862763 6.616149 11.491819 7.770046 32 H 6.777149 7.955812 7.073293 8.927425 7.172800 33 H 5.731590 7.623499 7.225558 11.306810 8.092718 34 H 2.423631 4.173431 3.158319 7.100102 3.772272 35 H 2.119431 4.264629 4.333166 9.802866 5.702963 36 H 3.491733 1.080602 2.216018 6.607623 2.940726 37 H 4.829011 2.741461 2.729869 4.583061 2.163391 38 H 6.866423 5.069181 4.648109 2.675454 3.408064 39 H 6.187454 5.883538 4.634031 2.675956 3.408612 40 H 3.784445 4.035252 2.687818 4.592467 2.152602 41 H 4.888080 7.130899 6.269365 9.753098 6.897773 42 H 7.643366 10.059190 9.629702 13.924451 10.616716 43 H 6.521784 8.787389 8.671918 13.627370 9.876297 44 H 3.380021 5.139812 5.009005 9.885454 6.130857 45 H 2.556540 3.927144 3.540182 8.132908 4.485792 46 H 2.766994 4.796209 4.187643 8.573813 5.083990 47 H 2.690437 4.482121 4.395359 9.435808 5.582031 48 H 3.436360 5.706864 5.403215 10.241547 6.526201 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036464 9.077442 9.031275 7.922579 6.712405 27 C 8.698267 9.605492 9.359305 8.137021 7.052990 28 C 10.081519 10.988719 10.717733 9.473270 8.413863 29 C 10.846816 11.853695 11.708774 10.518620 9.377780 30 C 10.332339 11.439370 11.457458 10.361856 9.131788 31 C 8.978972 10.110001 10.189891 9.146963 7.885065 32 H 7.948440 8.400358 8.132954 7.369610 6.859120 33 H 9.105657 10.072771 10.137537 9.239099 8.180552 34 H 5.103329 5.998932 5.846434 4.729987 3.535842 35 H 6.804412 8.074362 8.403207 7.546285 6.171293 36 H 2.932197 4.252800 5.275701 5.288968 4.291934 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874948 39 H 3.875421 3.411258 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247780 9.040376 8.663092 7.389043 6.406337 42 H 11.923886 12.919663 12.745670 11.534810 10.415963 43 H 11.065102 12.224330 12.325169 11.275122 10.012338 44 H 7.095330 8.254070 8.567407 7.791215 6.554844 45 H 5.426118 6.526788 6.825767 6.107372 4.917512 46 H 6.440753 7.428330 7.307554 6.150622 4.920055 47 H 6.779497 7.936267 8.091756 7.127036 5.814689 48 H 7.831981 8.935014 8.935030 7.822222 6.540007 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627970 5.616667 6.436674 7.198430 7.207978 33 H 3.174177 3.707462 4.121337 4.109452 3.623712 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059844 4.106760 36 H 7.302185 8.312495 9.600774 10.033370 9.220643 37 H 8.340730 9.143951 10.514570 11.166440 10.527474 38 H 10.055757 10.629472 12.015064 12.850774 12.390338 39 H 8.144764 8.174182 9.455721 10.593252 10.578486 40 H 5.893528 6.117459 7.455332 8.467933 8.313868 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745626 3.996891 4.937645 4.995529 4.059899 45 H 3.463033 4.490933 5.717381 6.142523 5.438013 46 H 3.324189 3.653439 4.731994 5.436518 5.219842 47 H 4.007346 4.726431 5.637065 5.957007 5.402467 48 H 2.666409 3.192196 3.926366 4.232197 3.842987 31 32 33 34 35 31 C 0.000000 32 H 6.472040 0.000000 33 H 3.117172 4.163172 0.000000 34 H 4.434974 5.040328 4.990459 0.000000 35 H 2.835356 7.123708 4.775676 3.474752 0.000000 36 H 7.860919 8.760486 8.544672 5.216187 5.207827 37 H 9.150386 8.403771 9.278432 5.631665 6.818138 38 H 11.044738 9.155387 10.910879 7.022409 8.942666 39 H 9.441249 7.423627 9.517879 5.019234 8.084092 40 H 7.126880 6.494858 7.597442 2.752274 5.630494 41 H 3.369651 5.280824 4.269649 3.172574 4.523808 42 H 3.390748 7.979684 4.876536 6.933496 6.066636 43 H 2.136503 7.996101 4.120421 6.556914 4.579106 44 H 2.813042 5.156232 2.674039 3.644859 2.556623 45 H 4.109389 4.602900 3.785350 2.558478 3.022908 46 H 4.246925 7.426671 6.270263 2.646012 3.063027 47 H 4.426129 8.601578 6.839904 3.874278 2.512200 48 H 3.062289 7.887488 5.749389 3.741836 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312239 0.000000 38 H 4.712225 2.456521 0.000000 39 H 6.302902 4.960175 4.306913 0.000000 40 H 4.764135 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804183 10.086081 7.324596 5.426045 42 H 11.096122 12.249491 13.922123 11.567832 9.485774 43 H 9.734633 11.177277 13.144210 11.543766 9.235823 44 H 6.030720 7.107260 9.061347 8.306347 6.113549 45 H 4.832527 5.528657 7.345062 6.678612 4.606708 46 H 5.807130 6.876378 8.453261 6.377310 4.041491 47 H 5.372232 6.965047 8.864997 7.545700 5.158354 48 H 6.703010 8.111960 9.924058 8.087228 5.702660 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482150 5.995944 4.538488 0.000000 45 H 4.566542 7.201887 6.089709 1.771813 0.000000 46 H 3.494525 6.390641 6.054391 4.766712 4.410452 47 H 4.896115 6.870055 5.981435 4.905118 4.824664 48 H 3.557314 5.128279 4.538821 4.413943 4.738974 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722071 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1691660624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000024 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 3.11D-15 for 866. 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 3.11D-15 for 2273. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3643 726. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000049 0.000000656 0.000000415 2 9 0.000000381 0.000001071 0.000000646 3 9 -0.000000384 0.000000325 -0.000000146 4 8 -0.000000087 -0.000000099 -0.000000154 5 7 0.000000655 -0.000000265 0.000000509 6 7 0.000000614 -0.000000462 0.000000119 7 7 0.000001311 -0.000000473 0.000000416 8 7 -0.000000152 0.000000061 -0.000000198 9 7 -0.000000419 -0.000002060 -0.000001147 10 6 0.000000883 -0.000000765 0.000000178 11 6 0.000000771 -0.000000270 0.000000549 12 6 0.000000629 0.000000225 0.000000312 13 6 -0.000000014 0.000000408 0.000000176 14 6 -0.000000192 0.000000535 0.000000144 15 6 -0.000000665 0.000000888 -0.000000007 16 6 -0.000000156 0.000000472 0.000000182 17 6 -0.000000108 0.000000319 0.000000044 18 6 -0.000000150 -0.000000031 -0.000000070 19 6 -0.000000475 -0.000001611 -0.000001072 20 6 -0.000000175 -0.000000479 -0.000000408 21 6 -0.000000041 -0.000000667 -0.000000260 22 6 -0.000000019 -0.000001113 -0.000000540 23 6 -0.000000255 -0.000001341 -0.000000706 24 6 -0.000000454 -0.000001124 -0.000000644 25 6 -0.000000389 -0.000000713 -0.000000565 26 6 -0.000000017 0.000000517 0.000000201 27 6 -0.000000192 0.000000314 0.000000045 28 6 -0.000000346 0.000000589 0.000000071 29 6 -0.000000063 0.000000890 0.000000314 30 6 0.000000072 0.000001079 0.000000609 31 6 0.000000035 0.000000949 0.000000441 32 1 0.000001010 -0.000001124 0.000000114 33 1 0.000000888 0.000000256 0.000000581 34 1 -0.000000165 -0.000000161 -0.000000094 35 1 -0.000000020 0.000000959 0.000000385 36 1 -0.000000012 0.000000259 0.000000119 37 1 0.000000108 -0.000000499 -0.000000117 38 1 -0.000000004 -0.000001190 -0.000000526 39 1 -0.000000622 -0.000001295 -0.000000950 40 1 -0.000000488 -0.000000593 -0.000000571 41 1 -0.000000343 0.000000053 -0.000000158 42 1 -0.000000149 0.000001047 0.000000367 43 1 0.000000205 0.000001389 0.000000719 44 1 0.000000641 0.000000469 0.000000620 45 1 0.000000518 0.000000061 0.000000308 46 1 -0.000000767 0.000000539 -0.000000231 47 1 -0.000000772 0.000001025 -0.000000030 48 1 -0.000000675 0.000000981 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002060 RMS 0.000000606 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 0.000000049 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= -5.73D-11 DEPred=-1.88D-11 R= 3.05D+00 Trust test= 3.05D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 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 --- 0.00191 0.00256 0.00307 0.00400 0.00499 Eigenvalues --- 0.00796 0.00942 0.01202 0.01420 0.01624 Eigenvalues --- 0.01797 0.01918 0.02041 0.02068 0.02079 Eigenvalues --- 0.02129 0.02140 0.02165 0.02175 0.02185 Eigenvalues --- 0.02192 0.02202 0.02208 0.02228 0.02230 Eigenvalues --- 0.02237 0.02253 0.02266 0.02301 0.02397 Eigenvalues --- 0.02484 0.02495 0.03108 0.04622 0.04632 Eigenvalues --- 0.04878 0.05101 0.05445 0.05539 0.05579 Eigenvalues --- 0.05760 0.06003 0.06550 0.06724 0.07100 Eigenvalues --- 0.07410 0.08532 0.08567 0.09844 0.12598 Eigenvalues --- 0.14974 0.15537 0.15813 0.15868 0.15954 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16020 0.16110 0.16177 0.16876 0.18417 Eigenvalues --- 0.18854 0.19296 0.20654 0.22005 0.22078 Eigenvalues --- 0.22312 0.22943 0.23019 0.23362 0.23851 Eigenvalues --- 0.23990 0.24606 0.24741 0.24842 0.24971 Eigenvalues --- 0.25077 0.25125 0.25812 0.26087 0.26656 Eigenvalues --- 0.27390 0.29243 0.29383 0.29483 0.31111 Eigenvalues --- 0.32409 0.33492 0.34421 0.34480 0.34520 Eigenvalues --- 0.34581 0.34692 0.34815 0.35285 0.35343 Eigenvalues --- 0.35414 0.35449 0.35472 0.35491 0.35589 Eigenvalues --- 0.35695 0.35962 0.36016 0.36365 0.36844 Eigenvalues --- 0.39717 0.40335 0.40947 0.41790 0.42332 Eigenvalues --- 0.42860 0.44127 0.45362 0.45680 0.46532 Eigenvalues --- 0.46701 0.46817 0.47487 0.47553 0.47860 Eigenvalues --- 0.47987 0.48382 0.49137 0.50760 0.51474 Eigenvalues --- 0.52225 0.53701 0.54128 0.56076 0.59241 Eigenvalues --- 0.63380 0.67517 1.25958 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-4.89355973D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91375922D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 -0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 -0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 0.00000 0.00000 -0.00000 -0.00000 2.11967 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11911 -0.00000 0.00000 -0.00000 -0.00000 2.11911 A80 2.08132 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08307 -0.00000 0.00000 -0.00000 -0.00000 2.08307 A82 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14198 0.00000 0.00000 0.00000 0.00000 3.14198 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11675 -0.00000 0.00000 -0.00001 -0.00001 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11245 0.00000 0.00000 -0.00000 -0.00000 -3.11245 D5 1.28153 0.00000 0.00000 -0.00000 -0.00000 1.28153 D6 -0.82130 -0.00000 0.00000 -0.00000 -0.00000 -0.82131 D7 -2.92051 0.00000 0.00000 -0.00000 -0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11642 -0.00000 0.00000 -0.00000 -0.00000 3.11642 D10 -0.00228 0.00000 0.00000 -0.00000 -0.00000 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0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-2.105356D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979385 6.699118 2 9 0 -1.993587 10.817065 2.790059 3 9 0 2.391069 9.345634 -0.041705 4 8 0 1.083792 8.428313 4.480284 5 7 0 1.110961 11.214344 5.090830 6 7 0 2.125211 10.941048 5.939625 7 7 0 2.681806 12.650500 4.565856 8 7 0 -0.489285 7.380115 6.492279 9 7 0 3.766242 4.199943 11.972470 10 6 0 3.039721 11.827055 5.584924 11 6 0 1.460338 12.231164 4.281556 12 6 0 -0.109731 10.439021 5.114063 13 6 0 -0.053230 9.196322 4.182438 14 6 0 -1.352503 8.344424 4.379586 15 6 0 -1.369615 7.119281 3.455854 16 6 0 -1.475251 7.895616 5.810160 17 6 0 -2.183640 7.277649 8.054227 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981169 4.681997 11.262305 20 6 0 0.123672 6.433773 8.681939 21 6 0 -0.110555 6.363024 10.063670 22 6 0 0.820044 5.787200 10.912886 23 6 0 2.016357 5.273851 10.389999 24 6 0 2.265954 5.345831 9.012367 25 6 0 1.325541 5.921062 8.171991 26 6 0 0.071670 9.646019 2.730611 27 6 0 1.188201 9.284992 1.974452 28 6 0 1.302791 9.709719 0.659448 29 6 0 0.338847 10.493379 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892157 10.436135 2.099932 32 1 0 3.997090 11.883993 6.085721 33 1 0 0.802752 12.631560 3.522646 34 1 0 0.898806 7.980887 5.329979 35 1 0 -2.210903 8.979288 4.143889 36 1 0 -2.733836 7.069990 8.960794 37 1 0 -1.020654 6.776431 10.485648 38 1 0 0.630866 5.739943 11.979857 39 1 0 3.190936 4.948830 8.607961 40 1 0 1.514061 5.969930 7.105435 41 1 0 1.960914 8.672301 2.421526 42 1 0 0.461926 10.806424 -0.986574 43 1 0 -1.566286 11.471870 0.357104 44 1 0 -0.941647 11.087927 4.835971 45 1 0 -0.251925 10.115144 6.146428 46 1 0 -0.489831 6.497035 3.635494 47 1 0 -2.264920 6.519247 3.637495 48 1 0 -1.371372 7.427253 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927244 0.000000 3 F 8.717677 5.423025 0.000000 4 O 4.639108 4.246558 4.795711 0.000000 5 N 5.446915 3.884533 5.610140 2.852275 0.000000 6 N 5.938296 5.186486 6.196155 3.086757 1.350499 7 N 7.632948 5.326747 5.677700 4.515289 2.192189 8 N 2.556056 5.270862 7.406258 2.760691 4.384764 9 N 9.349248 12.699551 13.141904 9.011520 10.178866 10 C 7.218613 5.845129 6.183620 4.073983 2.083185 11 C 6.596215 4.019184 5.280447 3.826611 1.345701 12 C 4.088702 3.015431 5.833648 2.422627 1.446290 13 C 4.036804 2.886263 4.882651 1.404054 2.500585 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715550 3.808705 5.597527 2.963482 5.059243 16 C 1.737248 4.233738 7.162074 2.932752 4.268475 17 C 1.714648 6.346263 9.526208 4.977269 5.927368 18 C 2.543235 6.358898 8.775635 4.072377 5.347424 19 C 8.188895 11.583013 12.242482 7.976887 9.179125 20 C 3.982879 7.642662 9.472170 4.749097 6.060088 21 C 4.699297 8.734397 10.829252 6.071744 7.053832 22 C 6.073851 9.959738 11.624700 6.958693 7.964601 23 C 6.764699 10.225750 11.204476 6.763507 8.011891 24 C 6.297188 9.316395 9.899005 5.607047 7.152056 25 C 4.981853 7.997040 8.962581 4.469166 6.128494 26 C 5.267919 2.374904 3.627062 2.359779 3.018344 27 C 6.424960 3.624395 2.348501 2.650282 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683785 29 C 7.843985 3.617370 2.352932 4.949672 5.156115 30 C 6.931677 2.343710 3.610208 4.799895 4.715293 31 C 5.611309 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920111 6.824069 4.796504 3.125377 33 H 6.777333 3.413003 5.101437 4.320108 2.136046 34 H 4.099659 4.781321 5.739719 0.977953 3.249223 35 H 2.845766 2.292925 6.231497 3.357343 4.114238 36 H 2.448639 7.257170 10.606046 6.041051 6.850895 37 H 4.423486 8.746165 11.360714 6.574329 7.303624 38 H 6.770152 10.822075 12.673487 7.979728 8.812392 39 H 7.122453 9.755175 9.735933 5.795220 7.480186 40 H 4.926383 7.377044 7.952744 3.622181 5.632496 41 H 6.561039 4.513746 2.589579 2.251079 3.782801 42 H 8.877448 4.504732 2.597744 5.994053 6.125559 43 H 7.374030 2.555509 4.510054 5.769469 5.444459 44 H 4.150931 2.316398 6.159083 3.361913 2.072229 45 H 3.497183 3.845945 6.772780 2.721318 2.044502 46 H 4.208559 4.651742 5.471370 2.630551 5.189754 47 H 3.463570 4.388965 6.572916 3.945720 5.962608 48 H 4.611335 3.467616 4.882061 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452107 6.445454 0.000000 9 N 9.194058 11.289192 7.632529 0.000000 10 C 1.321798 1.358184 5.749126 9.975040 0.000000 11 C 2.203554 1.322366 5.676355 11.356402 2.087228 12 C 2.434861 3.603310 3.376455 10.049229 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295820 14 C 4.612014 5.903611 2.477602 10.051376 5.733514 15 C 5.743590 6.945538 3.172206 10.364955 6.792519 16 C 4.717493 6.437261 1.305051 8.894117 5.990986 17 C 6.038065 8.044179 2.306734 7.760541 7.353778 18 C 5.252271 7.378215 1.378668 6.862484 6.559762 19 C 8.260708 10.412929 6.486681 1.163207 9.126223 20 C 5.642869 7.882505 2.462903 5.393135 6.868940 21 C 6.554746 8.806565 3.732658 4.832391 7.735570 22 C 7.280037 9.531833 4.877857 3.510297 8.354280 23 C 7.206580 9.422230 5.089873 2.592218 8.190269 24 C 6.384983 8.561693 4.252117 3.510859 7.372405 25 C 5.551864 7.754289 2.871212 4.833520 6.671738 26 C 4.023917 4.382675 4.427092 11.345553 4.659759 27 C 4.398080 4.502540 5.182015 11.509317 4.788081 28 C 5.483869 5.080344 6.531502 12.822273 5.635633 29 C 6.176474 5.530731 7.208145 13.915480 6.306682 30 C 5.916764 5.429110 6.690576 13.790394 6.209235 31 C 4.909449 4.874156 5.366030 12.572103 5.435024 32 H 2.101052 2.151162 6.370068 9.682548 1.081941 33 H 3.232416 2.149299 6.169745 12.299348 3.147101 34 H 3.261640 5.056507 1.907528 8.163358 4.409255 35 H 5.086753 6.131431 3.322087 10.947835 6.144543 36 H 6.908176 8.932343 3.350784 7.717407 8.207322 37 H 6.921475 9.124518 4.073546 5.635895 8.124810 38 H 8.109806 10.340675 5.835958 3.493170 9.151540 39 H 6.645485 8.712838 4.891961 3.494529 7.514759 40 H 5.142435 7.241761 2.525466 5.647407 6.240634 41 H 4.189419 4.576451 4.923845 10.699613 4.596018 42 H 7.124386 6.257632 8.281162 14.916464 7.132412 43 H 6.713678 6.095001 7.452702 14.704880 6.976500 44 H 3.262705 3.955250 4.086056 10.978987 4.118074 45 H 2.525007 4.187244 2.767008 9.223776 3.752447 46 H 5.647718 6.984983 2.990160 9.638255 6.683347 47 H 6.642694 7.932479 3.470413 10.546369 7.752711 48 H 6.086797 6.954801 4.179248 11.326967 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523879 0.000000 13 C 3.392783 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900997 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214495 4.789565 4.817749 3.915583 4.672553 18 C 6.680886 4.387790 4.270168 3.670775 4.346704 19 C 10.393926 8.972060 8.928114 8.919972 9.263387 20 C 7.399986 5.369007 5.282848 4.933551 5.478301 21 C 8.386633 6.411892 6.528380 6.146315 6.769075 22 C 9.268721 7.492014 7.594975 7.344615 7.885199 23 C 9.275044 7.683406 7.629074 7.543388 7.934278 24 C 8.392699 6.839681 6.597962 6.599050 6.872941 25 C 7.414246 5.641177 5.342740 5.237073 5.562511 26 C 3.319157 2.518453 1.525002 2.538018 2.997947 27 C 3.751895 3.587976 2.534604 3.622777 3.664325 28 C 4.416126 4.729768 3.809702 4.770120 4.655321 29 C 4.715268 5.090069 4.354538 5.125933 5.093477 30 C 4.372320 4.400175 3.851719 4.424445 4.634194 31 C 3.676390 3.114030 2.564716 3.127938 3.614971 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601234 4.874320 5.925273 34 H 4.413544 2.665744 1.923669 2.470586 3.066013 35 H 4.906288 2.736235 2.168904 1.093369 2.154248 36 H 8.131672 5.747490 5.877042 4.951741 5.671674 37 H 8.625555 6.564927 6.820721 6.312901 7.046794 38 H 10.103851 8.352780 8.556534 8.275336 8.863583 39 H 8.645527 7.296844 6.939096 7.074748 7.214824 40 H 6.868787 5.155099 4.627085 4.613639 4.791245 41 H 4.046701 3.828659 2.726203 3.862671 3.817608 42 H 5.547964 6.138367 5.438428 6.176509 6.056792 43 H 5.013811 5.081042 4.701132 5.099704 5.346585 44 H 2.717333 1.091099 2.189648 2.811387 4.223509 45 H 3.299566 1.091280 2.177376 2.732846 4.178948 46 H 6.091042 4.227281 2.788534 2.170420 1.092464 47 H 6.849698 4.710597 3.515007 2.171285 1.092981 48 H 5.882891 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699282 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028544 2.502848 3.717706 1.403228 22 C 5.979266 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764113 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236187 6.550398 10.519815 7.365667 28 C 6.126852 8.529533 7.903410 11.853924 8.745428 29 C 6.579276 8.992561 8.553449 12.907453 9.546681 30 C 5.875431 8.224404 7.967954 12.731050 9.097490 31 C 4.534316 6.862769 6.616151 11.491816 7.770047 32 H 6.777138 7.955806 7.073273 8.927366 7.172769 33 H 5.731594 7.623524 7.225564 11.306784 8.092714 34 H 2.423631 4.173433 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216019 6.607627 2.940729 37 H 4.829019 2.741452 2.729871 4.583060 2.163392 38 H 6.866427 5.069176 4.648109 2.675454 3.408065 39 H 6.187450 5.883544 4.634032 2.675957 3.408612 40 H 3.784441 4.035261 2.687820 4.592466 2.152603 41 H 4.888077 7.130898 6.269363 9.753092 6.897770 42 H 7.643366 10.059193 9.629702 13.924447 10.616715 43 H 6.521786 8.787395 8.671921 13.627367 9.876298 44 H 3.380033 5.139838 5.009021 9.885453 6.130867 45 H 2.556541 3.927162 3.540192 8.132907 4.485798 46 H 2.766994 4.796202 4.187643 8.573824 5.083995 47 H 2.690435 4.482109 4.395356 9.435818 5.582033 48 H 3.436360 5.706858 5.403215 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036480 9.077455 9.031273 7.922561 6.712386 27 C 8.698282 9.605504 9.359301 8.137001 7.052969 28 C 10.081533 10.988731 10.717730 9.473250 8.413843 29 C 10.846831 11.853708 11.708771 10.518601 9.377761 30 C 10.332356 11.439383 11.457455 10.361838 9.131771 31 C 8.978989 10.110014 10.189889 9.146946 7.885047 32 H 7.948454 8.400359 8.132902 7.369508 6.859026 33 H 9.105693 10.072796 10.137517 9.239039 8.180495 34 H 5.103344 5.998943 5.846432 4.729968 3.535819 35 H 6.804418 8.074366 8.403206 7.546280 6.171287 36 H 2.932190 4.252796 5.275706 5.288978 4.291944 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247794 9.040386 8.663088 7.389021 6.406314 42 H 11.923901 12.919675 12.745667 11.534791 10.415945 43 H 11.065120 12.224344 12.325167 11.275105 10.012322 44 H 7.095368 8.254100 8.567409 7.791191 6.554820 45 H 5.426156 6.526817 6.825768 6.107345 4.917482 46 H 6.440750 7.428330 7.307564 6.150642 4.920074 47 H 6.779485 7.936259 8.091764 7.127059 5.814713 48 H 7.831980 8.935015 8.935038 7.822235 6.540020 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446002 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627985 5.616689 6.436704 7.198461 7.208004 33 H 3.174154 3.707424 4.121298 4.109425 3.623701 34 H 3.195862 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302190 8.312496 9.600775 10.033373 9.220648 37 H 8.340762 9.143980 10.514598 11.166470 10.527505 38 H 10.055779 10.629493 12.015085 12.850795 12.390360 39 H 8.144732 8.174147 9.455687 10.593220 10.578455 40 H 5.893489 6.117418 7.455294 8.467898 8.313835 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745624 3.996888 4.937641 4.995525 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324184 3.653431 4.731985 5.436510 5.219835 47 H 4.007343 4.726427 5.637060 5.957003 5.402464 48 H 2.666406 3.192193 3.926362 4.232192 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472058 0.000000 33 H 3.117165 4.163173 0.000000 34 H 4.434974 5.040312 4.990434 0.000000 35 H 2.835358 7.123707 4.775683 3.474752 0.000000 36 H 7.860925 8.760482 8.544704 5.216190 5.207826 37 H 9.150419 8.403827 9.278509 5.631692 6.818150 38 H 11.044760 9.155416 10.910927 7.022428 8.942673 39 H 9.441218 7.423481 9.517783 5.019203 8.084083 40 H 7.126846 6.494720 7.597345 2.752223 5.630484 41 H 3.369651 5.280843 4.269606 3.172574 4.523807 42 H 3.390748 7.979718 4.876510 6.933496 6.066637 43 H 2.136503 7.996127 4.120422 6.556914 4.579108 44 H 2.813039 5.156231 2.674052 3.644860 2.556627 45 H 4.109387 4.602895 3.785356 2.558480 3.022900 46 H 4.246920 7.426668 6.270239 2.646018 3.063027 47 H 4.426127 8.601575 6.839896 3.874281 2.512201 48 H 3.062285 7.887495 5.749372 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312217 0.000000 38 H 4.712216 2.456520 0.000000 39 H 6.302915 4.960174 4.306913 0.000000 40 H 4.764150 4.301287 4.959125 2.472274 0.000000 41 H 8.207929 8.804211 10.086101 7.324559 5.426001 42 H 11.096124 12.249520 13.922144 11.567800 9.485740 43 H 9.734639 11.177310 13.144232 11.543737 9.235792 44 H 6.030748 7.107326 9.061392 8.306302 6.113498 45 H 4.832546 5.528723 7.345107 6.678565 4.606648 46 H 5.807121 6.876369 8.453256 6.377336 4.041524 47 H 5.372216 6.965022 8.864981 7.545734 5.158397 48 H 6.703002 8.111955 9.924057 8.087246 5.702680 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482148 5.995939 4.538483 0.000000 45 H 4.566546 7.201886 6.089706 1.771813 0.000000 46 H 3.494517 6.390632 6.054385 4.766715 4.410454 47 H 4.896111 6.870051 5.981433 4.905123 4.824662 48 H 3.557312 5.128273 4.538815 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293475 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695304709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000025 -0.000010 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2486. 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 2486. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2799 368. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000093 0.000000730 0.000000281 2 9 0.000000285 0.000001101 0.000000658 3 9 -0.000000453 0.000000367 -0.000000123 4 8 -0.000000153 -0.000000011 -0.000000268 5 7 0.000000784 0.000000024 0.000000226 6 7 0.000000863 -0.000000656 0.000000289 7 7 0.000000817 -0.000000467 0.000000219 8 7 -0.000000349 0.000000102 -0.000000055 9 7 -0.000000454 -0.000002032 -0.000001179 10 6 0.000000874 -0.000000947 0.000000358 11 6 0.000000903 -0.000000054 0.000000534 12 6 0.000000496 0.000000038 0.000000368 13 6 0.000000124 0.000000459 0.000000136 14 6 -0.000000192 0.000000598 0.000000201 15 6 -0.000000603 0.000000775 -0.000000017 16 6 0.000000011 0.000000408 0.000000075 17 6 0.000000036 0.000000305 0.000000055 18 6 -0.000000095 -0.000000144 -0.000000030 19 6 -0.000000241 -0.000001793 -0.000000855 20 6 -0.000000203 -0.000000460 -0.000000282 21 6 -0.000000036 -0.000000636 -0.000000410 22 6 -0.000000069 -0.000001033 -0.000000547 23 6 -0.000000417 -0.000001241 -0.000000758 24 6 -0.000000512 -0.000001121 -0.000000864 25 6 -0.000000382 -0.000000755 -0.000000508 26 6 0.000000022 0.000000508 0.000000249 27 6 -0.000000201 0.000000356 0.000000003 28 6 -0.000000262 0.000000499 0.000000155 29 6 -0.000000100 0.000000927 0.000000304 30 6 0.000000095 0.000001099 0.000000487 31 6 0.000000123 0.000000921 0.000000490 32 1 0.000001045 -0.000001105 0.000000121 33 1 0.000000954 0.000000169 0.000000685 34 1 -0.000000217 -0.000000166 -0.000000025 35 1 -0.000000043 0.000000953 0.000000383 36 1 0.000000053 0.000000253 0.000000159 37 1 0.000000119 -0.000000440 -0.000000127 38 1 0.000000031 -0.000001176 -0.000000494 39 1 -0.000000613 -0.000001344 -0.000000930 40 1 -0.000000532 -0.000000619 -0.000000577 41 1 -0.000000332 0.000000070 -0.000000182 42 1 -0.000000146 0.000001041 0.000000375 43 1 0.000000192 0.000001388 0.000000728 44 1 0.000000639 0.000000464 0.000000540 45 1 0.000000521 0.000000076 0.000000385 46 1 -0.000000809 0.000000552 -0.000000250 47 1 -0.000000800 0.000001019 -0.000000021 48 1 -0.000000681 0.000000999 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 RMS 0.000000607 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 0.000000042 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= 1.68D-11 DEPred=-2.11D-11 R=-7.99D-01 Trust test=-7.99D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 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 --- 0.00190 0.00264 0.00303 0.00398 0.00474 Eigenvalues --- 0.00801 0.00945 0.01219 0.01413 0.01626 Eigenvalues --- 0.01797 0.01919 0.02042 0.02068 0.02080 Eigenvalues --- 0.02128 0.02141 0.02165 0.02175 0.02186 Eigenvalues --- 0.02192 0.02202 0.02209 0.02228 0.02230 Eigenvalues --- 0.02238 0.02253 0.02266 0.02301 0.02399 Eigenvalues --- 0.02485 0.02495 0.03113 0.04630 0.04632 Eigenvalues --- 0.04904 0.05106 0.05439 0.05539 0.05581 Eigenvalues --- 0.05737 0.06013 0.06567 0.06724 0.07100 Eigenvalues --- 0.07410 0.08540 0.08562 0.09859 0.12602 Eigenvalues --- 0.14991 0.15548 0.15827 0.15875 0.15955 Eigenvalues --- 0.15996 0.15999 0.16001 0.16004 0.16014 Eigenvalues --- 0.16020 0.16110 0.16176 0.16865 0.18465 Eigenvalues --- 0.18897 0.19288 0.20744 0.22012 0.22130 Eigenvalues --- 0.22340 0.22951 0.23044 0.23351 0.23845 Eigenvalues --- 0.23987 0.24609 0.24751 0.24848 0.24969 Eigenvalues --- 0.25079 0.25121 0.25808 0.26085 0.26665 Eigenvalues --- 0.27401 0.29238 0.29376 0.29484 0.31105 Eigenvalues --- 0.32430 0.33481 0.34439 0.34487 0.34523 Eigenvalues --- 0.34592 0.34691 0.34817 0.35294 0.35348 Eigenvalues --- 0.35414 0.35448 0.35472 0.35491 0.35594 Eigenvalues --- 0.35697 0.35961 0.36005 0.36371 0.36854 Eigenvalues --- 0.39721 0.40362 0.40990 0.41790 0.42335 Eigenvalues --- 0.42880 0.44163 0.45364 0.45721 0.46531 Eigenvalues --- 0.46733 0.46819 0.47500 0.47546 0.47884 Eigenvalues --- 0.47990 0.48368 0.49151 0.50787 0.51519 Eigenvalues --- 0.52281 0.53718 0.54129 0.56059 0.59261 Eigenvalues --- 0.63374 0.67557 1.25992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.75217721D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89807839D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.042117D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979391 6.699118 2 9 0 -1.993587 10.817057 2.790058 3 9 0 2.391080 9.345647 -0.041700 4 8 0 1.083796 8.428312 4.480285 5 7 0 1.110953 11.214349 5.090829 6 7 0 2.125215 10.941052 5.939610 7 7 0 2.681777 12.650528 4.565858 8 7 0 -0.489283 7.380108 6.492277 9 7 0 3.766232 4.199923 11.972469 10 6 0 3.039711 11.827073 5.584911 11 6 0 1.460311 12.231184 4.281565 12 6 0 -0.109733 10.439016 5.114066 13 6 0 -0.053226 9.196319 4.182439 14 6 0 -1.352498 8.344418 4.379583 15 6 0 -1.369604 7.119273 3.455853 16 6 0 -1.475247 7.895611 5.810157 17 6 0 -2.183635 7.277657 8.054229 18 6 0 -0.864001 7.030442 7.772138 19 6 0 2.981161 4.681982 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110538 6.363060 10.063674 22 6 0 0.820059 5.787231 10.912891 23 6 0 2.016352 5.273840 10.389998 24 6 0 2.265933 5.345784 9.012362 25 6 0 1.325522 5.921020 8.171986 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188209 9.284997 1.974455 28 6 0 1.302800 9.709727 0.659452 29 6 0 0.338854 10.493383 0.044094 30 6 0 -0.779689 10.860659 0.785680 31 6 0 -0.892154 10.436133 2.099933 32 1 0 3.997086 11.884014 6.085698 33 1 0 0.802712 12.631583 3.522668 34 1 0 0.898809 7.980884 5.329979 35 1 0 -2.210899 8.979279 4.143884 36 1 0 -2.733830 7.070002 8.960798 37 1 0 -1.020621 6.776500 10.485654 38 1 0 0.630895 5.740003 11.979865 39 1 0 3.190899 4.948751 8.607952 40 1 0 1.514029 5.969860 7.105426 41 1 0 1.960923 8.672309 2.421530 42 1 0 0.461934 10.806430 -0.986570 43 1 0 -1.566284 11.471867 0.357105 44 1 0 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6.346257 9.526209 4.977267 5.927360 18 C 2.543235 6.358895 8.775636 4.072377 5.347424 19 C 8.188894 11.583015 12.242487 7.976890 9.179141 20 C 3.982879 7.642661 9.472172 4.749098 6.060093 21 C 4.699298 8.734384 10.829243 6.071733 7.053811 22 C 6.073852 9.959728 11.624693 6.958684 7.964587 23 C 6.764698 10.225750 11.204479 6.763510 8.011903 24 C 6.297186 9.316405 9.899020 5.607062 7.152095 25 C 4.981851 7.997051 8.962595 4.469183 6.128532 26 C 5.267916 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035933 4.683780 29 C 7.843983 3.617370 2.352932 4.949672 5.156109 30 C 6.931673 2.343710 3.610207 4.799895 4.715287 31 C 5.611304 1.354449 4.068829 3.688062 3.682868 32 H 8.006219 6.920101 6.824043 4.796507 3.125377 33 H 6.777310 3.412992 5.101471 4.320131 2.136046 34 H 4.099658 4.781322 5.739720 0.977953 3.249230 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257163 10.606047 6.041049 6.850886 37 H 4.423487 8.746141 11.360696 6.574307 7.303579 38 H 6.770154 10.822058 12.673474 7.979713 8.812363 39 H 7.122451 9.755194 9.735958 5.795245 7.480245 40 H 4.926379 7.377066 7.952771 3.622216 5.632561 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994053 6.125553 43 H 7.374025 2.555508 4.510054 5.769469 5.444452 44 H 4.150911 2.316399 6.159085 3.361913 2.072228 45 H 3.497173 3.845949 6.772778 2.721316 2.044502 46 H 4.208566 4.651744 5.471377 2.630549 5.189757 47 H 3.463581 4.388965 6.572920 3.945718 5.962609 48 H 4.611341 3.467619 4.882064 3.365496 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452119 6.445467 0.000000 9 N 9.194082 11.289228 7.632528 0.000000 10 C 1.321798 1.358184 5.749140 9.975077 0.000000 11 C 2.203554 1.322365 5.676363 11.356427 2.087228 12 C 2.434862 3.603310 3.376455 10.049233 3.473816 13 C 3.298083 4.422535 2.970542 10.011834 4.295819 14 C 4.612015 5.903614 2.477601 10.051376 5.733516 15 C 5.743588 6.945544 3.172203 10.364949 6.792520 16 C 4.717499 6.437264 1.305051 8.894117 5.990992 17 C 6.038068 8.044173 2.306734 7.760539 7.353779 18 C 5.252280 7.378221 1.378667 6.862484 6.559772 19 C 8.260731 10.412962 6.486681 1.163207 9.126257 20 C 5.642883 7.882519 2.462903 5.393134 6.868958 21 C 6.554732 8.806547 3.732655 4.832391 7.735557 22 C 7.280029 9.531825 4.877854 3.510297 8.354276 23 C 7.206601 9.422257 5.089872 2.592218 8.190299 24 C 6.385032 8.561753 4.252119 3.510859 7.372467 25 C 5.551913 7.754345 2.871215 4.833520 6.671797 26 C 4.023905 4.382675 4.427093 11.345556 4.659749 27 C 4.398062 4.502545 5.182017 11.509321 4.788069 28 C 5.483849 5.080345 6.531503 12.822278 5.635616 29 C 6.176456 5.530725 7.208145 13.915484 6.306664 30 C 5.916750 5.429100 6.690577 13.790397 6.209219 31 C 4.909438 4.874148 5.366030 12.572106 5.435012 32 H 2.101052 2.151162 6.370085 9.682593 1.081941 33 H 3.232416 2.149299 6.169751 12.299369 3.147101 34 H 3.261643 5.056524 1.907529 8.163360 4.409266 35 H 5.086754 6.131428 3.322087 10.947835 6.144543 36 H 6.908178 8.932333 3.350784 7.717404 8.207321 37 H 6.921437 9.124470 4.073540 5.635896 8.124769 38 H 8.109783 10.340647 5.835955 3.493170 9.151517 39 H 6.645556 8.712928 4.891965 3.494528 7.514849 40 H 5.142512 7.241849 2.525472 5.647407 6.240723 41 H 4.189400 4.576462 4.923847 10.699617 4.596009 42 H 7.124367 6.257624 8.281163 14.916468 7.132392 43 H 6.713665 6.094987 7.452702 14.704883 6.976484 44 H 3.262707 3.955246 4.086051 10.978988 4.118073 45 H 2.525012 4.187243 2.767008 9.223776 3.752450 46 H 5.647715 6.984994 2.990156 9.638248 6.683351 47 H 6.642694 7.932483 3.470410 10.546361 7.752713 48 H 6.086790 6.954805 4.179245 11.326961 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901004 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969526 2.522588 1.504339 2.481252 17 C 7.214483 4.789554 4.817745 3.915583 4.672558 18 C 6.680886 4.387784 4.270167 3.670775 4.346705 19 C 10.393948 8.972063 8.928116 8.919971 9.263381 20 C 7.399993 5.369003 5.282847 4.933551 5.478300 21 C 8.386611 6.411868 6.528367 6.146311 6.769078 22 C 9.268708 7.491996 7.594966 7.344612 7.885200 23 C 9.275062 7.683407 7.629076 7.543387 7.934273 24 C 8.392747 6.839702 6.597975 6.599052 6.872931 25 C 7.414291 5.641199 5.342754 5.237076 5.562502 26 C 3.319163 2.518453 1.525002 2.538019 2.997950 27 C 3.751908 3.587975 2.534604 3.622778 3.664329 28 C 4.416137 4.729767 3.809702 4.770121 4.655325 29 C 4.715271 5.090069 4.354538 5.125933 5.093481 30 C 4.372317 4.400176 3.851719 4.424445 4.634197 31 C 3.676387 3.114031 2.564716 3.127938 3.614974 32 H 3.132196 4.460723 5.220261 6.637591 7.643311 33 H 1.081055 2.858750 3.601245 4.874323 5.925284 34 H 4.413560 2.665744 1.923670 2.470586 3.066010 35 H 4.906285 2.736236 2.168904 1.093369 2.154248 36 H 8.131657 5.747477 5.877038 4.951741 5.671680 37 H 8.625504 6.564885 6.820697 6.312893 7.046800 38 H 10.103820 8.352752 8.556518 8.275331 8.863587 39 H 8.645600 7.296878 6.939118 7.074752 7.214810 40 H 6.868861 5.155141 4.627114 4.613645 4.791229 41 H 4.046719 3.828658 2.726203 3.862673 3.817611 42 H 5.547967 6.138368 5.438428 6.176510 6.056796 43 H 5.013804 5.081043 4.701132 5.099703 5.346587 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177376 2.732849 4.178949 46 H 6.091054 4.227280 2.788535 2.170420 1.092464 47 H 6.849703 4.710597 3.515007 2.171285 1.092981 48 H 5.882898 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424894 23 C 6.327709 5.206822 4.270279 1.429011 2.800917 24 C 5.545463 4.944573 3.764667 2.452433 2.425319 25 C 4.161917 3.764109 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290605 6.763102 27 C 4.872064 7.236187 6.550398 10.519818 7.365669 28 C 6.126853 8.529532 7.903411 11.853928 8.745429 29 C 6.579276 8.992559 8.553449 12.907456 9.546682 30 C 5.875430 8.224401 7.967952 12.731053 9.097489 31 C 4.534315 6.862765 6.616149 11.491818 7.770046 32 H 6.777146 7.955812 7.073288 8.927409 7.172792 33 H 5.731591 7.623506 7.225560 11.306802 8.092716 34 H 2.423631 4.173432 3.158319 7.100101 3.772272 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829014 2.741458 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187453 5.883539 4.634031 2.675956 3.408612 40 H 3.784444 4.035255 2.687819 4.592466 2.152602 41 H 4.888079 7.130899 6.269364 9.753096 6.897772 42 H 7.643366 10.059191 9.629702 13.924450 10.616715 43 H 6.521784 8.787391 8.671919 13.627369 9.876297 44 H 3.380024 5.139820 5.009010 9.885453 6.130859 45 H 2.556540 3.927150 3.540185 8.132907 4.485793 46 H 2.766994 4.796207 4.187643 8.573817 5.083992 47 H 2.690436 4.482117 4.395358 9.435811 5.582032 48 H 3.436360 5.706862 5.403215 10.241550 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036469 9.077446 9.031275 7.922574 6.712399 27 C 8.698272 9.605495 9.359304 8.137015 7.052984 28 C 10.081523 10.988723 10.717732 9.473264 8.413857 29 C 10.846821 11.853699 11.708773 10.518614 9.377774 30 C 10.332344 11.439373 11.457457 10.361851 9.131783 31 C 8.978977 10.110005 10.189890 9.146958 7.885059 32 H 7.948447 8.400360 8.132939 7.369579 6.859092 33 H 9.105667 10.072778 10.137531 9.239081 8.180535 34 H 5.103333 5.998935 5.846433 4.729981 3.535835 35 H 6.804414 8.074363 8.403206 7.546283 6.171291 36 H 2.932195 4.252798 5.275702 5.288971 4.291937 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247785 9.040379 8.663091 7.389037 6.406330 42 H 11.923891 12.919667 12.745669 11.534804 10.415957 43 H 11.065107 12.224334 12.325168 11.275117 10.012333 44 H 7.095341 8.254078 8.567406 7.791206 6.554836 45 H 5.426129 6.526796 6.825767 6.107363 4.917502 46 H 6.440753 7.428331 7.307558 6.150629 4.920061 47 H 6.779494 7.936265 8.091759 7.127044 5.814697 48 H 7.831981 8.935014 8.935033 7.822226 6.540012 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627973 5.616671 6.436681 7.198437 7.207984 33 H 3.174171 3.707453 4.121328 4.109446 3.623710 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600774 10.033371 9.220645 37 H 8.340740 9.143960 10.514579 11.166449 10.527483 38 H 10.055763 10.629479 12.015071 12.850780 12.390345 39 H 8.144754 8.174172 9.455711 10.593242 10.578477 40 H 5.893516 6.117447 7.455321 8.467922 8.313858 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995528 4.059898 45 H 3.463033 4.490933 5.717381 6.142523 5.438012 46 H 3.324188 3.653436 4.731991 5.436516 5.219839 47 H 4.007345 4.726430 5.637064 5.957006 5.402466 48 H 2.666408 3.192196 3.926365 4.232196 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472044 0.000000 33 H 3.117171 4.163172 0.000000 34 H 4.434974 5.040323 4.990452 0.000000 35 H 2.835357 7.123707 4.775677 3.474752 0.000000 36 H 7.860921 8.760487 8.544681 5.216188 5.207827 37 H 9.150396 8.403790 9.278455 5.631673 6.818142 38 H 11.044744 9.155398 10.910893 7.022415 8.942668 39 H 9.441239 7.423583 9.517850 5.019225 8.084089 40 H 7.126870 6.494816 7.597413 2.752258 5.630491 41 H 3.369651 5.280827 4.269639 3.172575 4.523808 42 H 3.390748 7.979691 4.876531 6.933496 6.066636 43 H 2.136503 7.996107 4.120422 6.556915 4.579107 44 H 2.813041 5.156232 2.674041 3.644859 2.556624 45 H 4.109389 4.602899 3.785351 2.558478 3.022905 46 H 4.246923 7.426669 6.270257 2.646014 3.063027 47 H 4.426128 8.601577 6.839902 3.874279 2.512201 48 H 3.062288 7.887489 5.749385 3.741838 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312232 0.000000 38 H 4.712222 2.456521 0.000000 39 H 6.302906 4.960175 4.306913 0.000000 40 H 4.764139 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804192 10.086088 7.324585 5.426032 42 H 11.096122 12.249500 13.922129 11.567823 9.485764 43 H 9.734635 11.177287 13.144216 11.543757 9.235813 44 H 6.030729 7.107280 9.061360 8.306332 6.113533 45 H 4.832534 5.528677 7.345075 6.678597 4.606688 46 H 5.807127 6.876376 8.453260 6.377319 4.041502 47 H 5.372227 6.965039 8.864992 7.545711 5.158368 48 H 6.703008 8.111958 9.924058 8.087234 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995943 4.538487 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494523 6.390638 6.054389 4.766712 4.410452 47 H 4.896114 6.870054 5.981434 4.905119 4.824664 48 H 3.557314 5.128277 4.538819 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692773836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000018 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 3.77D-15 for 2239. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3529 3353. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2411 569. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000068 0.000000673 0.000000378 2 9 0.000000347 0.000001089 0.000000664 3 9 -0.000000415 0.000000336 -0.000000123 4 8 -0.000000092 -0.000000086 -0.000000111 5 7 0.000000562 -0.000000301 0.000000447 6 7 0.000000708 -0.000000501 0.000000171 7 7 0.000001247 -0.000000561 0.000000529 8 7 -0.000000124 0.000000054 -0.000000196 9 7 -0.000000422 -0.000002049 -0.000001150 10 6 0.000000937 -0.000000651 0.000000101 11 6 0.000000917 -0.000000149 0.000000506 12 6 0.000000522 0.000000218 0.000000344 13 6 -0.000000023 0.000000322 0.000000174 14 6 -0.000000188 0.000000617 0.000000166 15 6 -0.000000658 0.000000860 -0.000000015 16 6 -0.000000185 0.000000472 0.000000131 17 6 -0.000000120 0.000000287 0.000000082 18 6 -0.000000169 -0.000000025 -0.000000056 19 6 -0.000000407 -0.000001673 -0.000001005 20 6 -0.000000174 -0.000000493 -0.000000360 21 6 -0.000000067 -0.000000654 -0.000000273 22 6 -0.000000091 -0.000001079 -0.000000520 23 6 -0.000000252 -0.000001335 -0.000000719 24 6 -0.000000434 -0.000001132 -0.000000708 25 6 -0.000000403 -0.000000705 -0.000000588 26 6 -0.000000033 0.000000534 0.000000206 27 6 -0.000000194 0.000000327 0.000000026 28 6 -0.000000300 0.000000571 0.000000060 29 6 -0.000000086 0.000000894 0.000000335 30 6 0.000000086 0.000001084 0.000000566 31 6 0.000000077 0.000000926 0.000000447 32 1 0.000000969 -0.000001139 0.000000100 33 1 0.000000867 0.000000229 0.000000580 34 1 -0.000000157 -0.000000147 -0.000000143 35 1 -0.000000020 0.000000940 0.000000386 36 1 0.000000008 0.000000271 0.000000109 37 1 0.000000126 -0.000000487 -0.000000125 38 1 0.000000003 -0.000001182 -0.000000505 39 1 -0.000000611 -0.000001311 -0.000000955 40 1 -0.000000498 -0.000000596 -0.000000574 41 1 -0.000000330 0.000000049 -0.000000161 42 1 -0.000000148 0.000001047 0.000000369 43 1 0.000000205 0.000001387 0.000000724 44 1 0.000000638 0.000000472 0.000000608 45 1 0.000000528 0.000000046 0.000000327 46 1 -0.000000771 0.000000533 -0.000000233 47 1 -0.000000771 0.000001034 -0.000000025 48 1 -0.000000675 0.000000984 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002049 RMS 0.000000605 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 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= -2.50D-11 DEPred=-1.04D-11 R= 2.40D+00 Trust test= 2.40D+00 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00191 0.00256 0.00307 0.00400 0.00497 Eigenvalues --- 0.00797 0.00942 0.01206 0.01419 0.01625 Eigenvalues --- 0.01797 0.01919 0.02041 0.02068 0.02079 Eigenvalues --- 0.02128 0.02140 0.02165 0.02175 0.02185 Eigenvalues --- 0.02192 0.02202 0.02208 0.02228 0.02230 Eigenvalues --- 0.02237 0.02253 0.02266 0.02301 0.02397 Eigenvalues --- 0.02485 0.02495 0.03109 0.04625 0.04633 Eigenvalues --- 0.04882 0.05103 0.05447 0.05539 0.05580 Eigenvalues --- 0.05758 0.06002 0.06552 0.06724 0.07105 Eigenvalues --- 0.07411 0.08535 0.08566 0.09852 0.12602 Eigenvalues --- 0.14991 0.15542 0.15817 0.15869 0.15954 Eigenvalues --- 0.15995 0.15999 0.16001 0.16004 0.16014 Eigenvalues --- 0.16020 0.16110 0.16178 0.16875 0.18420 Eigenvalues --- 0.18868 0.19296 0.20691 0.22006 0.22090 Eigenvalues --- 0.22306 0.22948 0.23014 0.23362 0.23854 Eigenvalues --- 0.23986 0.24604 0.24747 0.24844 0.24971 Eigenvalues --- 0.25078 0.25124 0.25812 0.26094 0.26647 Eigenvalues --- 0.27393 0.29253 0.29386 0.29483 0.31112 Eigenvalues --- 0.32431 0.33486 0.34426 0.34481 0.34521 Eigenvalues --- 0.34581 0.34691 0.34816 0.35289 0.35345 Eigenvalues --- 0.35414 0.35448 0.35472 0.35491 0.35593 Eigenvalues --- 0.35695 0.35962 0.36025 0.36374 0.36856 Eigenvalues --- 0.39715 0.40349 0.40948 0.41782 0.42334 Eigenvalues --- 0.42866 0.44144 0.45362 0.45695 0.46535 Eigenvalues --- 0.46700 0.46817 0.47493 0.47545 0.47874 Eigenvalues --- 0.47988 0.48384 0.49138 0.50784 0.51476 Eigenvalues --- 0.52236 0.53713 0.54121 0.56074 0.59238 Eigenvalues --- 0.63415 0.67535 1.25972 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.12265065D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91217238D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 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2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 -0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 -0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11911 -0.00000 0.00000 -0.00000 -0.00000 2.11911 A80 2.08132 -0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08307 -0.00000 0.00000 -0.00000 -0.00000 2.08307 A82 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14198 0.00000 0.00000 0.00000 0.00000 3.14198 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11675 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11245 0.00000 0.00000 -0.00000 -0.00000 -3.11245 D5 1.28153 0.00000 0.00000 -0.00000 -0.00000 1.28153 D6 -0.82131 -0.00000 0.00000 -0.00000 -0.00000 -0.82131 D7 -2.92051 0.00000 0.00000 -0.00000 -0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11642 -0.00000 0.00000 -0.00000 -0.00000 3.11642 D10 -0.00228 0.00000 0.00000 -0.00000 -0.00000 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-3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D30 0.92916 -0.00000 0.00000 -0.00001 -0.00001 0.92915 D31 3.04370 -0.00000 0.00000 -0.00001 -0.00001 3.04369 D32 -1.12534 -0.00000 0.00000 -0.00001 -0.00001 -1.12534 D33 3.05758 -0.00000 0.00000 -0.00001 -0.00001 3.05757 D34 -1.11106 -0.00000 0.00000 -0.00001 -0.00001 -1.11107 D35 1.00308 -0.00000 0.00000 -0.00001 -0.00001 1.00308 D36 -1.13878 -0.00000 0.00000 -0.00001 -0.00001 -1.13879 D37 0.97576 0.00000 0.00000 -0.00000 -0.00000 0.97575 D38 3.08991 -0.00000 0.00000 -0.00000 -0.00000 3.08990 D39 -1.05793 0.00000 0.00000 -0.00000 -0.00000 -1.05793 D40 1.07178 -0.00000 0.00000 -0.00000 -0.00000 1.07178 D41 3.13584 0.00000 0.00000 -0.00000 -0.00000 3.13584 D42 3.11586 -0.00000 0.00000 -0.00000 -0.00000 3.11586 D43 -1.03762 -0.00000 0.00000 -0.00000 -0.00000 -1.03762 D44 1.02645 0.00000 0.00000 -0.00000 -0.00000 1.02644 D45 1.00841 -0.00000 0.00000 -0.00000 -0.00000 1.00841 D46 3.13812 -0.00000 0.00000 -0.00000 -0.00000 3.13812 D47 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0.00684 D84 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D85 0.00630 0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11695 0.00000 0.00000 -0.00000 -0.00000 -3.11695 D88 0.01525 -0.00000 0.00000 -0.00000 -0.00000 0.01525 D89 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D91 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D92 -3.13162 -0.00000 0.00000 -0.00000 -0.00000 -3.13162 D93 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D94 0.00358 -0.00000 0.00000 -0.00000 -0.00000 0.00358 D95 -0.00368 -0.00000 0.00000 0.00000 0.00000 -0.00368 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13291 -0.00000 0.00000 0.00000 0.00000 -3.13291 D99 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D100 0.00489 -0.00000 0.00000 0.00000 0.00000 0.00489 D101 -3.12897 -0.00000 0.00000 0.00000 0.00000 -3.12897 D102 0.01324 -0.00000 0.00000 0.00000 0.00000 0.01324 D103 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-9.057407D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979385 6.699118 2 9 0 -1.993587 10.817064 2.790059 3 9 0 2.391070 9.345635 -0.041705 4 8 0 1.083792 8.428312 4.480284 5 7 0 1.110961 11.214344 5.090830 6 7 0 2.125212 10.941048 5.939624 7 7 0 2.681804 12.650502 4.565855 8 7 0 -0.489285 7.380115 6.492279 9 7 0 3.766242 4.199942 11.972470 10 6 0 3.039721 11.827056 5.584922 11 6 0 1.460336 12.231165 4.281556 12 6 0 -0.109731 10.439021 5.114064 13 6 0 -0.053229 9.196322 4.182438 14 6 0 -1.352503 8.344424 4.379586 15 6 0 -1.369614 7.119280 3.455854 16 6 0 -1.475251 7.895616 5.810159 17 6 0 -2.183640 7.277649 8.054227 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681996 11.262305 20 6 0 0.123672 6.433772 8.681939 21 6 0 -0.110554 6.363027 10.063670 22 6 0 0.820045 5.787202 10.912887 23 6 0 2.016356 5.273850 10.389999 24 6 0 2.265953 5.345829 9.012367 25 6 0 1.325540 5.921060 8.171991 26 6 0 0.071670 9.646019 2.730611 27 6 0 1.188202 9.284992 1.974452 28 6 0 1.302792 9.709720 0.659448 29 6 0 0.338848 10.493379 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997091 11.883994 6.085718 33 1 0 0.802749 12.631561 3.522648 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210903 8.979288 4.143889 36 1 0 -2.733836 7.069990 8.960794 37 1 0 -1.020653 6.776435 10.485648 38 1 0 0.630868 5.739946 11.979857 39 1 0 3.190934 4.948825 8.607960 40 1 0 1.514059 5.969926 7.105434 41 1 0 1.960915 8.672301 2.421527 42 1 0 0.461927 10.806424 -0.986573 43 1 0 -1.566286 11.471870 0.357105 44 1 0 -0.941647 11.087926 4.835971 45 1 0 -0.251924 10.115143 6.146428 46 1 0 -0.489831 6.497035 3.635493 47 1 0 -2.264920 6.519246 3.637495 48 1 0 -1.371371 7.427253 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927244 0.000000 3 F 8.717677 5.423025 0.000000 4 O 4.639108 4.246559 4.795711 0.000000 5 N 5.446915 3.884532 5.610139 2.852276 0.000000 6 N 5.938297 5.186486 6.196153 3.086757 1.350499 7 N 7.632948 5.326746 5.677700 4.515290 2.192189 8 N 2.556056 5.270862 7.406258 2.760691 4.384765 9 N 9.349248 12.699551 13.141904 9.011520 10.178867 10 C 7.218613 5.845129 6.183618 4.073983 2.083185 11 C 6.596215 4.019183 5.280448 3.826613 1.345701 12 C 4.088701 3.015432 5.833648 2.422627 1.446290 13 C 4.036804 2.886263 4.882651 1.404054 2.500586 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715550 3.808705 5.597528 2.963482 5.059243 16 C 1.737249 4.233738 7.162074 2.932752 4.268475 17 C 1.714648 6.346263 9.526209 4.977269 5.927368 18 C 2.543235 6.358898 8.775635 4.072377 5.347424 19 C 8.188895 11.583013 12.242482 7.976887 9.179126 20 C 3.982879 7.642662 9.472170 4.749097 6.060089 21 C 4.699297 8.734397 10.829251 6.071743 7.053831 22 C 6.073851 9.959738 11.624700 6.958693 7.964600 23 C 6.764699 10.225750 11.204476 6.763508 8.011892 24 C 6.297188 9.316395 9.899006 5.607048 7.152058 25 C 4.981853 7.997040 8.962581 4.469167 6.128496 26 C 5.267919 2.374904 3.627062 2.359779 3.018344 27 C 6.424960 3.624395 2.348501 2.650282 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156115 30 C 6.931677 2.343710 3.610208 4.799895 4.715292 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006219 6.920110 6.824066 4.796505 3.125377 33 H 6.777331 3.413002 5.101439 4.320110 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249223 35 H 2.845766 2.292925 6.231497 3.357343 4.114237 36 H 2.448639 7.257170 10.606046 6.041051 6.850895 37 H 4.423486 8.746164 11.360713 6.574327 7.303621 38 H 6.770153 10.822074 12.673486 7.979727 8.812390 39 H 7.122453 9.755176 9.735935 5.795221 7.480189 40 H 4.926382 7.377045 7.952745 3.622183 5.632499 41 H 6.561039 4.513746 2.589579 2.251079 3.782801 42 H 8.877448 4.504732 2.597744 5.994053 6.125559 43 H 7.374030 2.555509 4.510054 5.769469 5.444458 44 H 4.150930 2.316398 6.159083 3.361913 2.072229 45 H 3.497182 3.845945 6.772780 2.721318 2.044502 46 H 4.208559 4.651741 5.471371 2.630551 5.189754 47 H 3.463570 4.388965 6.572916 3.945719 5.962608 48 H 4.611335 3.467616 4.882061 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452108 6.445455 0.000000 9 N 9.194059 11.289194 7.632529 0.000000 10 C 1.321798 1.358184 5.749127 9.975042 0.000000 11 C 2.203554 1.322366 5.676355 11.356403 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733514 15 C 5.743590 6.945538 3.172206 10.364955 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990987 17 C 6.038066 8.044179 2.306734 7.760541 7.353779 18 C 5.252272 7.378216 1.378668 6.862484 6.559763 19 C 8.260710 10.412931 6.486681 1.163207 9.126225 20 C 5.642871 7.882506 2.462903 5.393135 6.868942 21 C 6.554746 8.806564 3.732658 4.832391 7.735569 22 C 7.280037 9.531833 4.877857 3.510297 8.354281 23 C 7.206582 9.422232 5.089873 2.592218 8.190271 24 C 6.384985 8.561696 4.252117 3.510859 7.372408 25 C 5.551866 7.754293 2.871212 4.833520 6.671742 26 C 4.023916 4.382674 4.427092 11.345553 4.659757 27 C 4.398078 4.502540 5.182015 11.509317 4.788079 28 C 5.483867 5.080344 6.531502 12.822274 5.635630 29 C 6.176472 5.530730 7.208145 13.915481 6.306680 30 C 5.916762 5.429109 6.690576 13.790394 6.209233 31 C 4.909448 4.874155 5.366030 12.572103 5.435023 32 H 2.101052 2.151162 6.370069 9.682551 1.081941 33 H 3.232416 2.149299 6.169745 12.299349 3.147101 34 H 3.261640 5.056508 1.907528 8.163358 4.409255 35 H 5.086753 6.131431 3.322087 10.947835 6.144543 36 H 6.908177 8.932343 3.350784 7.717407 8.207323 37 H 6.921474 9.124516 4.073546 5.635895 8.124809 38 H 8.109805 10.340674 5.835958 3.493170 9.151539 39 H 6.645488 8.712844 4.891961 3.494529 7.514764 40 H 5.142439 7.241767 2.525466 5.647407 6.240639 41 H 4.189417 4.576451 4.923845 10.699613 4.596017 42 H 7.124384 6.257631 8.281162 14.916465 7.132409 43 H 6.713676 6.095000 7.452702 14.704880 6.976498 44 H 3.262705 3.955250 4.086055 10.978987 4.118074 45 H 2.525008 4.187244 2.767008 9.223775 3.752447 46 H 5.647718 6.984984 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470413 10.546369 7.752711 48 H 6.086796 6.954801 4.179248 11.326967 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214494 4.789565 4.817749 3.915583 4.672553 18 C 6.680886 4.387789 4.270168 3.670775 4.346705 19 C 10.393928 8.972060 8.928114 8.919972 9.263387 20 C 7.399987 5.369006 5.282848 4.933551 5.478302 21 C 8.386632 6.411890 6.528379 6.146315 6.769075 22 C 9.268721 7.492012 7.594975 7.344615 7.885200 23 C 9.275045 7.683406 7.629074 7.543388 7.934278 24 C 8.392702 6.839682 6.597963 6.599050 6.872941 25 C 7.414249 5.641178 5.342740 5.237074 5.562511 26 C 3.319158 2.518453 1.525002 2.538018 2.997947 27 C 3.751896 3.587976 2.534604 3.622777 3.664326 28 C 4.416127 4.729768 3.809702 4.770120 4.655321 29 C 4.715268 5.090069 4.354538 5.125933 5.093478 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114030 2.564716 3.127938 3.614971 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601235 4.874320 5.925273 34 H 4.413545 2.665744 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131671 5.747489 5.877042 4.951741 5.671675 37 H 8.625552 6.564924 6.820719 6.312900 7.046795 38 H 10.103850 8.352778 8.556533 8.275336 8.863584 39 H 8.645531 7.296845 6.939097 7.074748 7.214823 40 H 6.868791 5.155100 4.627087 4.613640 4.791245 41 H 4.046702 3.828658 2.726203 3.862672 3.817608 42 H 5.547964 6.138367 5.438428 6.176509 6.056793 43 H 5.013810 5.081042 4.701132 5.099704 5.346585 44 H 2.717333 1.091099 2.189648 2.811386 4.223508 45 H 3.299566 1.091280 2.177376 2.732847 4.178949 46 H 6.091043 4.227281 2.788534 2.170420 1.092464 47 H 6.849698 4.710597 3.515007 2.171285 1.092981 48 H 5.882891 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699282 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028544 2.502848 3.717706 1.403228 22 C 5.979266 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236187 6.550398 10.519815 7.365668 28 C 6.126852 8.529533 7.903410 11.853924 8.745428 29 C 6.579276 8.992561 8.553449 12.907453 9.546681 30 C 5.875431 8.224404 7.967953 12.731050 9.097490 31 C 4.534316 6.862769 6.616151 11.491816 7.770047 32 H 6.777139 7.955807 7.073275 8.927369 7.172771 33 H 5.731594 7.623523 7.225564 11.306785 8.092714 34 H 2.423631 4.173433 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741452 2.729871 4.583060 2.163391 38 H 6.866427 5.069177 4.648109 2.675454 3.408065 39 H 6.187450 5.883543 4.634032 2.675957 3.408612 40 H 3.784441 4.035261 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269363 9.753092 6.897770 42 H 7.643366 10.059193 9.629702 13.924447 10.616715 43 H 6.521786 8.787395 8.671921 13.627367 9.876298 44 H 3.380032 5.139837 5.009020 9.885453 6.130866 45 H 2.556542 3.927161 3.540191 8.132906 4.485797 46 H 2.766994 4.796202 4.187644 8.573824 5.083995 47 H 2.690435 4.482110 4.395357 9.435818 5.582033 48 H 3.436360 5.706858 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036480 9.077454 9.031273 7.922561 6.712386 27 C 8.698281 9.605503 9.359301 8.137002 7.052970 28 C 10.081532 10.988730 10.717730 9.473251 8.413843 29 C 10.846831 11.853707 11.708771 10.518602 9.377762 30 C 10.332355 11.439382 11.457455 10.361839 9.131771 31 C 8.978989 10.110014 10.189889 9.146946 7.885048 32 H 7.948455 8.400360 8.132905 7.369513 6.859031 33 H 9.105692 10.072794 10.137518 9.239041 8.180497 34 H 5.103343 5.998943 5.846432 4.729968 3.535819 35 H 6.804418 8.074366 8.403206 7.546280 6.171287 36 H 2.932190 4.252796 5.275706 5.288977 4.291944 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247793 9.040386 8.663088 7.389022 6.406315 42 H 11.923900 12.919675 12.745667 11.534792 10.415945 43 H 11.065119 12.224343 12.325167 11.275106 10.012322 44 H 7.095366 8.254098 8.567408 7.791191 6.554820 45 H 5.426154 6.526816 6.825768 6.107346 4.917482 46 H 6.440750 7.428330 7.307565 6.150642 4.920074 47 H 6.779485 7.936260 8.091764 7.127059 5.814712 48 H 7.831980 8.935015 8.935038 7.822235 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627984 5.616687 6.436701 7.198458 7.208001 33 H 3.174155 3.707426 4.121300 4.109427 3.623702 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302190 8.312496 9.600775 10.033373 9.220648 37 H 8.340761 9.143979 10.514597 11.166469 10.527504 38 H 10.055778 10.629492 12.015084 12.850794 12.390359 39 H 8.144733 8.174149 9.455688 10.593221 10.578456 40 H 5.893491 6.117420 7.455296 8.467899 8.313837 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995525 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324184 3.653431 4.731985 5.436511 5.219835 47 H 4.007344 4.726427 5.637061 5.957004 5.402464 48 H 2.666406 3.192194 3.926362 4.232192 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472057 0.000000 33 H 3.117165 4.163172 0.000000 34 H 4.434974 5.040313 4.990436 0.000000 35 H 2.835358 7.123707 4.775682 3.474752 0.000000 36 H 7.860925 8.760483 8.544702 5.216190 5.207827 37 H 9.150418 8.403826 9.278505 5.631691 6.818150 38 H 11.044759 9.155417 10.910925 7.022427 8.942673 39 H 9.441219 7.423487 9.517787 5.019204 8.084083 40 H 7.126847 6.494726 7.597349 2.752225 5.630484 41 H 3.369651 5.280840 4.269608 3.172574 4.523807 42 H 3.390748 7.979714 4.876512 6.933496 6.066637 43 H 2.136503 7.996125 4.120422 6.556915 4.579108 44 H 2.813039 5.156231 2.674050 3.644860 2.556627 45 H 4.109387 4.602896 3.785356 2.558480 3.022900 46 H 4.246920 7.426668 6.270240 2.646018 3.063027 47 H 4.426127 8.601575 6.839896 3.874281 2.512202 48 H 3.062285 7.887494 5.749373 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312218 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764149 4.301287 4.959125 2.472274 0.000000 41 H 8.207929 8.804210 10.086100 7.324560 5.426003 42 H 11.096124 12.249519 13.922143 11.567801 9.485742 43 H 9.734639 11.177308 13.144231 11.543738 9.235793 44 H 6.030747 7.107323 9.061390 8.306304 6.113500 45 H 4.832546 5.528720 7.345105 6.678567 4.606649 46 H 5.807122 6.876369 8.453257 6.377336 4.041523 47 H 5.372217 6.965023 8.864982 7.545733 5.158395 48 H 6.703002 8.111955 9.924057 8.087246 5.702679 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482148 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494518 6.390633 6.054385 4.766714 4.410454 47 H 4.896111 6.870051 5.981433 4.905122 4.824663 48 H 3.557313 5.128274 4.538815 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293475 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695094088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000016 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1841. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1841. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3464 3389. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000033 0.000000725 0.000000289 2 9 0.000000294 0.000001096 0.000000664 3 9 -0.000000451 0.000000363 -0.000000117 4 8 -0.000000141 -0.000000020 -0.000000215 5 7 0.000000742 -0.000000001 0.000000221 6 7 0.000000868 -0.000000690 0.000000322 7 7 0.000000833 -0.000000533 0.000000316 8 7 -0.000000250 0.000000084 -0.000000093 9 7 -0.000000382 -0.000002074 -0.000001114 10 6 0.000000909 -0.000000837 0.000000262 11 6 0.000000929 -0.000000010 0.000000487 12 6 0.000000463 0.000000074 0.000000363 13 6 0.000000089 0.000000393 0.000000141 14 6 -0.000000182 0.000000615 0.000000205 15 6 -0.000000622 0.000000787 -0.000000022 16 6 -0.000000099 0.000000441 0.000000066 17 6 -0.000000007 0.000000306 0.000000048 18 6 -0.000000132 -0.000000130 0.000000002 19 6 -0.000000549 -0.000001603 -0.000001132 20 6 -0.000000191 -0.000000464 -0.000000307 21 6 -0.000000028 -0.000000649 -0.000000324 22 6 0.000000077 -0.000001102 -0.000000587 23 6 -0.000000294 -0.000001314 -0.000000679 24 6 -0.000000513 -0.000001147 -0.000000660 25 6 -0.000000336 -0.000000777 -0.000000519 26 6 0.000000011 0.000000522 0.000000235 27 6 -0.000000199 0.000000355 0.000000003 28 6 -0.000000259 0.000000513 0.000000133 29 6 -0.000000100 0.000000917 0.000000316 30 6 0.000000097 0.000001098 0.000000491 31 6 0.000000121 0.000000918 0.000000490 32 1 0.000001034 -0.000001125 0.000000128 33 1 0.000000941 0.000000168 0.000000687 34 1 -0.000000208 -0.000000154 -0.000000070 35 1 -0.000000037 0.000000945 0.000000384 36 1 0.000000044 0.000000259 0.000000155 37 1 0.000000115 -0.000000428 -0.000000128 38 1 0.000000017 -0.000001151 -0.000000525 39 1 -0.000000651 -0.000001337 -0.000000950 40 1 -0.000000537 -0.000000624 -0.000000592 41 1 -0.000000334 0.000000067 -0.000000178 42 1 -0.000000147 0.000001043 0.000000372 43 1 0.000000193 0.000001387 0.000000728 44 1 0.000000645 0.000000461 0.000000555 45 1 0.000000527 0.000000065 0.000000381 46 1 -0.000000798 0.000000544 -0.000000246 47 1 -0.000000789 0.000001026 -0.000000022 48 1 -0.000000679 0.000000995 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002074 RMS 0.000000607 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 0.000000047 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= 2.00D-11 DEPred=-9.06D-12 R=-2.21D+00 Trust test=-2.21D+00 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00189 0.00268 0.00302 0.00397 0.00466 Eigenvalues --- 0.00803 0.00948 0.01227 0.01414 0.01627 Eigenvalues --- 0.01797 0.01919 0.02042 0.02068 0.02081 Eigenvalues --- 0.02128 0.02141 0.02165 0.02175 0.02186 Eigenvalues --- 0.02192 0.02202 0.02209 0.02228 0.02230 Eigenvalues --- 0.02238 0.02254 0.02266 0.02301 0.02400 Eigenvalues --- 0.02484 0.02496 0.03115 0.04630 0.04633 Eigenvalues --- 0.04916 0.05105 0.05439 0.05538 0.05582 Eigenvalues --- 0.05728 0.06022 0.06581 0.06724 0.07101 Eigenvalues --- 0.07411 0.08538 0.08561 0.09868 0.12599 Eigenvalues --- 0.14988 0.15550 0.15822 0.15869 0.15956 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16015 Eigenvalues --- 0.16020 0.16111 0.16174 0.16868 0.18488 Eigenvalues --- 0.18899 0.19290 0.20733 0.22012 0.22139 Eigenvalues --- 0.22366 0.22952 0.23049 0.23350 0.23847 Eigenvalues --- 0.23985 0.24609 0.24753 0.24846 0.24970 Eigenvalues --- 0.25079 0.25121 0.25809 0.26098 0.26641 Eigenvalues --- 0.27400 0.29248 0.29378 0.29483 0.31106 Eigenvalues --- 0.32444 0.33479 0.34440 0.34487 0.34523 Eigenvalues --- 0.34597 0.34690 0.34817 0.35294 0.35349 Eigenvalues --- 0.35414 0.35447 0.35471 0.35492 0.35598 Eigenvalues --- 0.35697 0.35961 0.36015 0.36376 0.36860 Eigenvalues --- 0.39722 0.40366 0.40891 0.41772 0.42342 Eigenvalues --- 0.42883 0.44180 0.45361 0.45820 0.46549 Eigenvalues --- 0.46726 0.46820 0.47494 0.47540 0.47892 Eigenvalues --- 0.47992 0.48366 0.49155 0.50781 0.51518 Eigenvalues --- 0.52309 0.53733 0.54124 0.56063 0.59253 Eigenvalues --- 0.63395 0.67569 1.25971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-4.18864188D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89412764D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 -0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 -0.00000 0.00000 0.00000 0.00000 2.14388 A41 2.15705 0.00000 0.00000 -0.00000 -0.00000 2.15705 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 0.00000 -0.00000 -0.00000 2.24930 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11524 -0.00000 0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07542 0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09904 -0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 -0.00000 0.00000 -0.00000 -0.00000 2.09545 A59 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A60 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A66 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 A73 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A74 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A75 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 A76 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A77 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11911 0.00000 0.00000 0.00000 0.00000 2.11911 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08132 A81 2.08307 0.00000 0.00000 0.00000 0.00000 2.08307 A82 2.05228 -0.00000 0.00000 -0.00000 -0.00000 2.05228 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14198 0.00000 0.00000 -0.00000 -0.00000 3.14198 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00001 0.00001 3.11675 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11245 -0.00000 0.00000 0.00000 0.00000 -3.11245 D5 1.28153 -0.00000 0.00000 0.00000 0.00000 1.28153 D6 -0.82131 0.00000 0.00000 0.00000 0.00000 -0.82130 D7 -2.92051 -0.00000 0.00000 0.00000 0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11642 0.00000 0.00000 0.00000 0.00000 3.11642 D10 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D11 -3.13235 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000033 0.000004 NO Predicted change in Energy=-1.801667D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965467 7.979395 6.699119 2 9 0 -1.993587 10.817054 2.790057 3 9 0 2.391085 9.345652 -0.041697 4 8 0 1.083798 8.428313 4.480286 5 7 0 1.110949 11.214352 5.090828 6 7 0 2.125214 10.941055 5.939606 7 7 0 2.681766 12.650540 4.565860 8 7 0 -0.489282 7.380105 6.492276 9 7 0 3.766228 4.199915 11.972468 10 6 0 3.039706 11.827082 5.584908 11 6 0 1.460301 12.231192 4.281568 12 6 0 -0.109734 10.439015 5.114066 13 6 0 -0.053225 9.196318 4.182439 14 6 0 -1.352496 8.344415 4.379582 15 6 0 -1.369599 7.119270 3.455853 16 6 0 -1.475246 7.895610 5.810156 17 6 0 -2.183633 7.277661 8.054230 18 6 0 -0.864000 7.030443 7.772138 19 6 0 2.981158 4.681974 11.262303 20 6 0 0.123674 6.433769 8.681939 21 6 0 -0.110530 6.363074 10.063676 22 6 0 0.820066 5.787243 10.912893 23 6 0 2.016350 5.273835 10.389998 24 6 0 2.265924 5.345764 9.012359 25 6 0 1.325514 5.921002 8.171983 26 6 0 0.071676 9.646019 2.730612 27 6 0 1.188212 9.284999 1.974456 28 6 0 1.302803 9.709729 0.659453 29 6 0 0.338857 10.493384 0.044095 30 6 0 -0.779688 10.860658 0.785680 31 6 0 -0.892153 10.436131 2.099932 32 1 0 3.997082 11.884024 6.085693 33 1 0 0.802699 12.631591 3.522674 34 1 0 0.898811 7.980883 5.329979 35 1 0 -2.210898 8.979275 4.143881 36 1 0 -2.733827 7.070009 8.960800 37 1 0 -1.020606 6.776528 10.485658 38 1 0 0.630908 5.740027 11.979868 39 1 0 3.190884 4.948717 8.607948 40 1 0 1.514015 5.969830 7.105422 41 1 0 1.960927 8.672312 2.421532 42 1 0 0.461937 10.806432 -0.986569 43 1 0 -1.566283 11.471865 0.357104 44 1 0 -0.941657 11.087913 4.835976 45 1 0 -0.251922 10.115135 6.146430 46 1 0 -0.489815 6.497027 3.635496 47 1 0 -2.264904 6.519234 3.637490 48 1 0 -1.371352 7.427242 2.407450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927233 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639105 4.246559 4.795711 0.000000 5 N 5.446899 3.884525 5.610134 2.852282 0.000000 6 N 5.938293 5.186478 6.196127 3.086752 1.350499 7 N 7.632930 5.326731 5.677707 4.515310 2.192189 8 N 2.556056 5.270862 7.406260 2.760693 4.384774 9 N 9.349246 12.699554 13.141910 9.011524 10.178890 10 C 7.218605 5.845117 6.183599 4.073991 2.083184 11 C 6.596192 4.019171 5.280466 3.826635 1.345701 12 C 4.088684 3.015433 5.833647 2.422627 1.446290 13 C 4.036797 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715560 3.808708 5.597533 2.963480 5.059245 16 C 1.737249 4.233736 7.162075 2.932752 4.268476 17 C 1.714649 6.346254 9.526210 4.977266 5.927357 18 C 2.543235 6.358894 8.775636 4.072376 5.347424 19 C 8.188894 11.583016 12.242487 7.976890 9.179147 20 C 3.982879 7.642660 9.472172 4.749098 6.060096 21 C 4.699298 8.734380 10.829239 6.071728 7.053802 22 C 6.073852 9.959724 11.624690 6.958680 7.964582 23 C 6.764698 10.225751 11.204480 6.763510 8.011909 24 C 6.297185 9.316410 9.899025 5.607068 7.152112 25 C 4.981850 7.997056 8.962601 4.469190 6.128549 26 C 5.267914 2.374904 3.627062 2.359779 3.018340 27 C 6.424958 3.624395 2.348501 2.650282 3.666080 28 C 7.595377 4.078214 1.344813 4.035933 4.683778 29 C 7.843982 3.617370 2.352932 4.949672 5.156107 30 C 6.931671 2.343710 3.610207 4.799895 4.715284 31 C 5.611301 1.354449 4.068829 3.688062 3.682866 32 H 8.006217 6.920098 6.824036 4.796509 3.125377 33 H 6.777301 3.412988 5.101481 4.320137 2.136046 34 H 4.099657 4.781322 5.739719 0.977953 3.249233 35 H 2.845764 2.292923 6.231496 3.357343 4.114237 36 H 2.448641 7.257160 10.606047 6.041048 6.850881 37 H 4.423488 8.746132 11.360688 6.574298 7.303560 38 H 6.770154 10.822052 12.673468 7.979707 8.812352 39 H 7.122450 9.755203 9.735968 5.795256 7.480270 40 H 4.926377 7.377074 7.952781 3.622231 5.632589 41 H 6.561040 4.513747 2.589579 2.251079 3.782799 42 H 8.877445 4.504732 2.597744 5.994053 6.125551 43 H 7.374023 2.555508 4.510054 5.769469 5.444449 44 H 4.150902 2.316400 6.159086 3.361913 2.072228 45 H 3.497167 3.845950 6.772777 2.721315 2.044503 46 H 4.208569 4.651745 5.471380 2.630549 5.189758 47 H 3.463586 4.388966 6.572921 3.945718 5.962609 48 H 4.611344 3.467621 4.882065 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452123 6.445472 0.000000 9 N 9.194092 11.289242 7.632528 0.000000 10 C 1.321798 1.358184 5.749146 9.975091 0.000000 11 C 2.203554 1.322365 5.676367 11.356437 2.087228 12 C 2.434862 3.603310 3.376455 10.049236 3.473816 13 C 3.298082 4.422537 2.970543 10.011835 4.295819 14 C 4.612015 5.903615 2.477601 10.051375 5.733517 15 C 5.743587 6.945546 3.172201 10.364945 6.792521 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038067 8.044169 2.306734 7.760539 7.353778 18 C 5.252282 7.378223 1.378667 6.862483 6.559775 19 C 8.260741 10.412974 6.486680 1.163207 9.126270 20 C 5.642888 7.882524 2.462903 5.393134 6.868964 21 C 6.554725 8.806539 3.732654 4.832390 7.735550 22 C 7.280026 9.531820 4.877853 3.510297 8.354273 23 C 7.206610 9.422268 5.089872 2.592217 8.190311 24 C 6.385053 8.561778 4.252120 3.510859 7.372492 25 C 5.551934 7.754368 2.871217 4.833519 6.671821 26 C 4.023901 4.382676 4.427093 11.345557 4.659747 27 C 4.398057 4.502548 5.182017 11.509322 4.788066 28 C 5.483843 5.080346 6.531504 12.822278 5.635612 29 C 6.176450 5.530723 7.208146 13.915485 6.306659 30 C 5.916745 5.429097 6.690577 13.790398 6.209214 31 C 4.909434 4.874145 5.366030 12.572107 5.435008 32 H 2.101052 2.151162 6.370091 9.682611 1.081941 33 H 3.232416 2.149299 6.169753 12.299378 3.147101 34 H 3.261646 5.056531 1.907530 8.163361 4.409271 35 H 5.086755 6.131428 3.322087 10.947835 6.144543 36 H 6.908176 8.932327 3.350784 7.717402 8.207318 37 H 6.921420 9.124449 4.073537 5.635896 8.124750 38 H 8.109773 10.340635 5.835953 3.493170 9.151506 39 H 6.645587 8.712965 4.891966 3.494528 7.514887 40 H 5.142545 7.241885 2.525475 5.647407 6.240760 41 H 4.189395 4.576467 4.923848 10.699618 4.596008 42 H 7.124361 6.257623 8.281163 14.916469 7.132387 43 H 6.713660 6.094983 7.452702 14.704884 6.976479 44 H 3.262708 3.955245 4.086051 10.978990 4.118073 45 H 2.525014 4.187243 2.767009 9.223778 3.752450 46 H 5.647715 6.984999 2.990153 9.638243 6.683353 47 H 6.642694 7.932485 3.470408 10.546357 7.752714 48 H 6.086788 6.954807 4.179243 11.326956 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392793 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901007 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969524 2.522588 1.504339 2.481252 17 C 7.214478 4.789549 4.817743 3.915583 4.672560 18 C 6.680887 4.387782 4.270166 3.670775 4.346704 19 C 10.393957 8.972065 8.928116 8.919971 9.263378 20 C 7.399996 5.369003 5.282847 4.933550 5.478299 21 C 8.386602 6.411859 6.528362 6.146309 6.769078 22 C 9.268702 7.491989 7.594962 7.344610 7.885200 23 C 9.275069 7.683409 7.629076 7.543386 7.934271 24 C 8.392766 6.839711 6.597981 6.599053 6.872926 25 C 7.414310 5.641209 5.342760 5.237077 5.562497 26 C 3.319166 2.518453 1.525002 2.538019 2.997950 27 C 3.751912 3.587975 2.534604 3.622779 3.664330 28 C 4.416140 4.729767 3.809702 4.770121 4.655326 29 C 4.715272 5.090069 4.354538 5.125934 5.093482 30 C 4.372316 4.400176 3.851719 4.424445 4.634199 31 C 3.676386 3.114031 2.564716 3.127938 3.614975 32 H 3.132196 4.460723 5.220261 6.637592 7.643311 33 H 1.081055 2.858750 3.601249 4.874324 5.925287 34 H 4.413566 2.665745 1.923670 2.470585 3.066009 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131650 5.747471 5.877036 4.951741 5.671683 37 H 8.625484 6.564868 6.820688 6.312890 7.046803 38 H 10.103808 8.352741 8.556512 8.275329 8.863587 39 H 8.645630 7.296894 6.939128 7.074754 7.214803 40 H 6.868892 5.155160 4.627126 4.613647 4.791221 41 H 4.046725 3.828658 2.726203 3.862674 3.817612 42 H 5.547967 6.138367 5.438428 6.176510 6.056797 43 H 5.013801 5.081043 4.701132 5.099703 5.346588 44 H 2.717326 1.091099 2.189647 2.811381 4.223506 45 H 3.299563 1.091280 2.177376 2.732849 4.178949 46 H 6.091059 4.227280 2.788535 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882900 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433011 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610929 5.699280 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722663 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452351 2.424894 23 C 6.327708 5.206821 4.270278 1.429010 2.800917 24 C 5.545464 4.944572 3.764667 2.452432 2.425318 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247915 5.756189 10.290606 6.763102 27 C 4.872064 7.236186 6.550398 10.519819 7.365669 28 C 6.126853 8.529532 7.903410 11.853928 8.745430 29 C 6.579276 8.992558 8.553449 12.907457 9.546682 30 C 5.875429 8.224399 7.967951 12.731053 9.097489 31 C 4.534314 6.862763 6.616149 11.491818 7.770046 32 H 6.777148 7.955812 7.073293 8.927425 7.172800 33 H 5.731590 7.623499 7.225558 11.306810 8.092718 34 H 2.423631 4.173431 3.158319 7.100101 3.772272 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607622 2.940727 37 H 4.829012 2.741461 2.729870 4.583061 2.163391 38 H 6.866423 5.069181 4.648109 2.675454 3.408064 39 H 6.187454 5.883538 4.634031 2.675956 3.408612 40 H 3.784445 4.035252 2.687818 4.592466 2.152602 41 H 4.888080 7.130899 6.269365 9.753097 6.897773 42 H 7.643366 10.059191 9.629702 13.924451 10.616716 43 H 6.521784 8.787389 8.671918 13.627369 9.876297 44 H 3.380021 5.139813 5.009006 9.885454 6.130857 45 H 2.556540 3.927145 3.540183 8.132908 4.485792 46 H 2.766994 4.796209 4.187643 8.573812 5.083990 47 H 2.690437 4.482121 4.395359 9.435807 5.582031 48 H 3.436360 5.706864 5.403215 10.241546 6.526201 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036464 9.077442 9.031275 7.922579 6.712405 27 C 8.698267 9.605492 9.359305 8.137021 7.052990 28 C 10.081519 10.988719 10.717733 9.473269 8.413862 29 C 10.846816 11.853696 11.708774 10.518619 9.377779 30 C 10.332340 11.439370 11.457457 10.361856 9.131788 31 C 8.978972 10.110001 10.189890 9.146963 7.885064 32 H 7.948441 8.400359 8.132954 7.369609 6.859119 33 H 9.105658 10.072772 10.137537 9.239099 8.180551 34 H 5.103329 5.998932 5.846434 4.729987 3.535841 35 H 6.804412 8.074362 8.403206 7.546285 6.171293 36 H 2.932197 4.252800 5.275701 5.288968 4.291934 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084641 2.159739 3.410987 3.874948 39 H 3.875421 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247781 9.040376 8.663092 7.389042 6.406336 42 H 11.923887 12.919663 12.745670 11.534809 10.415962 43 H 11.065103 12.224330 12.325169 11.275121 10.012338 44 H 7.095331 8.254070 8.567407 7.791215 6.554844 45 H 5.426119 6.526788 6.825767 6.107372 4.917512 46 H 6.440753 7.428330 7.307554 6.150622 4.920055 47 H 6.779497 7.936267 8.091756 7.127036 5.814689 48 H 7.831981 8.935013 8.935030 7.822222 6.540007 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627970 5.616667 6.436675 7.198431 7.207978 33 H 3.174177 3.707462 4.121337 4.109452 3.623712 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059844 4.106760 36 H 7.302186 8.312495 9.600774 10.033370 9.220643 37 H 8.340731 9.143952 10.514570 11.166441 10.527474 38 H 10.055757 10.629472 12.015064 12.850774 12.390338 39 H 8.144764 8.174182 9.455721 10.593251 10.578485 40 H 5.893527 6.117458 7.455331 8.467932 8.313868 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745626 3.996891 4.937645 4.995529 4.059899 45 H 3.463033 4.490933 5.717381 6.142523 5.438013 46 H 3.324189 3.653439 4.731994 5.436518 5.219842 47 H 4.007346 4.726431 5.637065 5.957007 5.402467 48 H 2.666409 3.192196 3.926366 4.232197 3.842987 31 32 33 34 35 31 C 0.000000 32 H 6.472040 0.000000 33 H 3.117172 4.163172 0.000000 34 H 4.434974 5.040327 4.990458 0.000000 35 H 2.835356 7.123708 4.775676 3.474752 0.000000 36 H 7.860919 8.760486 8.544672 5.216187 5.207827 37 H 9.150387 8.403772 9.278434 5.631665 6.818139 38 H 11.044738 9.155388 10.910880 7.022409 8.942666 39 H 9.441248 7.423625 9.517877 5.019234 8.084091 40 H 7.126879 6.494856 7.597441 2.752273 5.630493 41 H 3.369651 5.280824 4.269649 3.172574 4.523808 42 H 3.390748 7.979684 4.876536 6.933496 6.066636 43 H 2.136503 7.996101 4.120422 6.556914 4.579106 44 H 2.813042 5.156232 2.674039 3.644859 2.556623 45 H 4.109389 4.602900 3.785350 2.558478 3.022908 46 H 4.246925 7.426671 6.270262 2.646012 3.063027 47 H 4.426129 8.601578 6.839904 3.874278 2.512201 48 H 3.062289 7.887488 5.749389 3.741836 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312239 0.000000 38 H 4.712225 2.456521 0.000000 39 H 6.302902 4.960175 4.306913 0.000000 40 H 4.764135 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804184 10.086081 7.324595 5.426044 42 H 11.096122 12.249492 13.922123 11.567832 9.485773 43 H 9.734633 11.177278 13.144210 11.543765 9.235822 44 H 6.030721 7.107262 9.061348 8.306346 6.113549 45 H 4.832528 5.528658 7.345063 6.678612 4.606707 46 H 5.807130 6.876378 8.453260 6.377310 4.041491 47 H 5.372231 6.965047 8.864996 7.545700 5.158355 48 H 6.703010 8.111960 9.924058 8.087228 5.702660 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482150 5.995944 4.538488 0.000000 45 H 4.566542 7.201887 6.089709 1.771813 0.000000 46 H 3.494525 6.390640 6.054391 4.766712 4.410452 47 H 4.896115 6.870055 5.981434 4.905118 4.824664 48 H 3.557314 5.128278 4.538821 4.413943 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722071 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1691958911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000023 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 4.00D-15 for 3329. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2396 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3329. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2415 72. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000038 0.000000662 0.000000413 2 9 0.000000375 0.000001073 0.000000645 3 9 -0.000000386 0.000000326 -0.000000144 4 8 -0.000000085 -0.000000091 -0.000000159 5 7 0.000000654 -0.000000270 0.000000507 6 7 0.000000615 -0.000000462 0.000000124 7 7 0.000001309 -0.000000476 0.000000421 8 7 -0.000000151 0.000000058 -0.000000172 9 7 -0.000000452 -0.000002039 -0.000001177 10 6 0.000000883 -0.000000761 0.000000171 11 6 0.000000778 -0.000000264 0.000000550 12 6 0.000000626 0.000000224 0.000000314 13 6 -0.000000014 0.000000405 0.000000177 14 6 -0.000000190 0.000000540 0.000000143 15 6 -0.000000666 0.000000884 -0.000000009 16 6 -0.000000157 0.000000461 0.000000193 17 6 -0.000000084 0.000000315 0.000000040 18 6 -0.000000142 -0.000000041 -0.000000071 19 6 -0.000000245 -0.000001753 -0.000000864 20 6 -0.000000188 -0.000000473 -0.000000412 21 6 -0.000000075 -0.000000645 -0.000000296 22 6 -0.000000178 -0.000001038 -0.000000498 23 6 -0.000000287 -0.000001322 -0.000000735 24 6 -0.000000446 -0.000001104 -0.000000824 25 6 -0.000000425 -0.000000690 -0.000000597 26 6 -0.000000017 0.000000515 0.000000205 27 6 -0.000000191 0.000000314 0.000000044 28 6 -0.000000346 0.000000590 0.000000069 29 6 -0.000000067 0.000000890 0.000000317 30 6 0.000000075 0.000001078 0.000000607 31 6 0.000000039 0.000000952 0.000000435 32 1 0.000001009 -0.000001125 0.000000113 33 1 0.000000887 0.000000255 0.000000580 34 1 -0.000000169 -0.000000162 -0.000000093 35 1 -0.000000021 0.000000959 0.000000385 36 1 -0.000000007 0.000000262 0.000000114 37 1 0.000000123 -0.000000506 -0.000000122 38 1 -0.000000002 -0.000001196 -0.000000493 39 1 -0.000000593 -0.000001309 -0.000000953 40 1 -0.000000489 -0.000000595 -0.000000553 41 1 -0.000000341 0.000000052 -0.000000157 42 1 -0.000000149 0.000001047 0.000000368 43 1 0.000000205 0.000001388 0.000000720 44 1 0.000000641 0.000000468 0.000000620 45 1 0.000000520 0.000000060 0.000000309 46 1 -0.000000768 0.000000540 -0.000000231 47 1 -0.000000772 0.000001024 -0.000000030 48 1 -0.000000675 0.000000981 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000606 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 0.000000047 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 74 DE= 2.41D-11 DEPred=-1.80D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00191 0.00256 0.00307 0.00400 0.00499 Eigenvalues --- 0.00796 0.00942 0.01203 0.01422 0.01625 Eigenvalues --- 0.01798 0.01919 0.02041 0.02068 0.02079 Eigenvalues --- 0.02128 0.02140 0.02165 0.02175 0.02185 Eigenvalues --- 0.02192 0.02202 0.02208 0.02228 0.02231 Eigenvalues --- 0.02237 0.02253 0.02266 0.02301 0.02397 Eigenvalues --- 0.02484 0.02495 0.03108 0.04624 0.04633 Eigenvalues --- 0.04880 0.05103 0.05448 0.05539 0.05580 Eigenvalues --- 0.05759 0.06006 0.06553 0.06724 0.07107 Eigenvalues --- 0.07412 0.08532 0.08569 0.09850 0.12601 Eigenvalues --- 0.14987 0.15539 0.15808 0.15867 0.15955 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16020 0.16111 0.16179 0.16879 0.18429 Eigenvalues --- 0.18864 0.19297 0.20668 0.22005 0.22079 Eigenvalues --- 0.22311 0.22950 0.23013 0.23363 0.23852 Eigenvalues --- 0.23986 0.24599 0.24748 0.24842 0.24972 Eigenvalues --- 0.25077 0.25124 0.25814 0.26100 0.26637 Eigenvalues --- 0.27391 0.29266 0.29384 0.29485 0.31115 Eigenvalues --- 0.32420 0.33491 0.34423 0.34479 0.34520 Eigenvalues --- 0.34580 0.34690 0.34815 0.35291 0.35346 Eigenvalues --- 0.35414 0.35445 0.35472 0.35491 0.35595 Eigenvalues --- 0.35695 0.35962 0.36028 0.36365 0.36863 Eigenvalues --- 0.39715 0.40354 0.40923 0.41777 0.42333 Eigenvalues --- 0.42861 0.44147 0.45362 0.45668 0.46540 Eigenvalues --- 0.46706 0.46817 0.47495 0.47547 0.47881 Eigenvalues --- 0.47990 0.48376 0.49118 0.50759 0.51455 Eigenvalues --- 0.52233 0.53715 0.54116 0.56080 0.59241 Eigenvalues --- 0.63444 0.67529 1.25944 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-4.67286060D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91350742D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 0.00000 0.00000 -0.00000 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D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000213 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.035709D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979385 6.699118 2 9 0 -1.993587 10.817065 2.790059 3 9 0 2.391069 9.345634 -0.041705 4 8 0 1.083792 8.428313 4.480284 5 7 0 1.110961 11.214344 5.090830 6 7 0 2.125211 10.941048 5.939625 7 7 0 2.681805 12.650500 4.565856 8 7 0 -0.489285 7.380115 6.492279 9 7 0 3.766242 4.199943 11.972470 10 6 0 3.039721 11.827055 5.584924 11 6 0 1.460338 12.231164 4.281556 12 6 0 -0.109731 10.439021 5.114064 13 6 0 -0.053230 9.196322 4.182438 14 6 0 -1.352503 8.344424 4.379586 15 6 0 -1.369615 7.119281 3.455854 16 6 0 -1.475251 7.895616 5.810160 17 6 0 -2.183640 7.277649 8.054227 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981169 4.681997 11.262304 20 6 0 0.123672 6.433773 8.681939 21 6 0 -0.110555 6.363025 10.063670 22 6 0 0.820044 5.787200 10.912886 23 6 0 2.016357 5.273851 10.389999 24 6 0 2.265954 5.345831 9.012367 25 6 0 1.325541 5.921062 8.171991 26 6 0 0.071670 9.646019 2.730611 27 6 0 1.188202 9.284992 1.974452 28 6 0 1.302791 9.709719 0.659448 29 6 0 0.338848 10.493379 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883993 6.085720 33 1 0 0.802752 12.631560 3.522646 34 1 0 0.898806 7.980887 5.329979 35 1 0 -2.210903 8.979288 4.143889 36 1 0 -2.733836 7.069990 8.960794 37 1 0 -1.020654 6.776431 10.485648 38 1 0 0.630866 5.739943 11.979857 39 1 0 3.190936 4.948830 8.607961 40 1 0 1.514061 5.969929 7.105435 41 1 0 1.960914 8.672301 2.421526 42 1 0 0.461926 10.806424 -0.986574 43 1 0 -1.566286 11.471870 0.357104 44 1 0 -0.941647 11.087926 4.835971 45 1 0 -0.251925 10.115144 6.146428 46 1 0 -0.489831 6.497035 3.635494 47 1 0 -2.264920 6.519247 3.637495 48 1 0 -1.371372 7.427253 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927245 0.000000 3 F 8.717677 5.423025 0.000000 4 O 4.639108 4.246559 4.795711 0.000000 5 N 5.446915 3.884533 5.610139 2.852275 0.000000 6 N 5.938296 5.186486 6.196155 3.086757 1.350499 7 N 7.632948 5.326747 5.677700 4.515289 2.192189 8 N 2.556056 5.270862 7.406258 2.760691 4.384764 9 N 9.349247 12.699551 13.141904 9.011520 10.178866 10 C 7.218613 5.845129 6.183620 4.073983 2.083185 11 C 6.596215 4.019184 5.280447 3.826611 1.345701 12 C 4.088702 3.015431 5.833648 2.422627 1.446290 13 C 4.036804 2.886263 4.882651 1.404054 2.500585 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715550 3.808705 5.597528 2.963482 5.059243 16 C 1.737248 4.233739 7.162074 2.932752 4.268475 17 C 1.714648 6.346263 9.526208 4.977269 5.927368 18 C 2.543235 6.358898 8.775635 4.072377 5.347424 19 C 8.188895 11.583013 12.242482 7.976887 9.179125 20 C 3.982879 7.642662 9.472169 4.749097 6.060088 21 C 4.699297 8.734397 10.829251 6.071744 7.053832 22 C 6.073851 9.959738 11.624700 6.958693 7.964601 23 C 6.764699 10.225750 11.204476 6.763507 8.011891 24 C 6.297188 9.316395 9.899005 5.607047 7.152056 25 C 4.981853 7.997040 8.962581 4.469166 6.128494 26 C 5.267919 2.374904 3.627062 2.359779 3.018344 27 C 6.424960 3.624395 2.348501 2.650282 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683785 29 C 7.843985 3.617370 2.352932 4.949672 5.156115 30 C 6.931677 2.343710 3.610208 4.799895 4.715293 31 C 5.611309 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920111 6.824068 4.796504 3.125377 33 H 6.777332 3.413002 5.101437 4.320108 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249223 35 H 2.845766 2.292925 6.231497 3.357343 4.114238 36 H 2.448639 7.257170 10.606046 6.041051 6.850895 37 H 4.423486 8.746165 11.360714 6.574329 7.303623 38 H 6.770152 10.822075 12.673487 7.979728 8.812392 39 H 7.122453 9.755175 9.735933 5.795220 7.480186 40 H 4.926383 7.377044 7.952744 3.622181 5.632496 41 H 6.561039 4.513746 2.589579 2.251079 3.782801 42 H 8.877448 4.504732 2.597744 5.994053 6.125559 43 H 7.374030 2.555509 4.510054 5.769469 5.444458 44 H 4.150931 2.316398 6.159083 3.361913 2.072229 45 H 3.497183 3.845945 6.772780 2.721318 2.044502 46 H 4.208559 4.651742 5.471371 2.630551 5.189754 47 H 3.463570 4.388965 6.572916 3.945720 5.962608 48 H 4.611335 3.467616 4.882061 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452107 6.445454 0.000000 9 N 9.194058 11.289192 7.632529 0.000000 10 C 1.321798 1.358184 5.749126 9.975040 0.000000 11 C 2.203554 1.322366 5.676355 11.356402 2.087228 12 C 2.434861 3.603310 3.376455 10.049229 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295820 14 C 4.612014 5.903611 2.477602 10.051376 5.733514 15 C 5.743590 6.945538 3.172206 10.364955 6.792519 16 C 4.717493 6.437261 1.305051 8.894117 5.990986 17 C 6.038065 8.044179 2.306734 7.760541 7.353778 18 C 5.252271 7.378215 1.378668 6.862484 6.559762 19 C 8.260708 10.412929 6.486681 1.163207 9.126223 20 C 5.642869 7.882505 2.462903 5.393135 6.868940 21 C 6.554746 8.806565 3.732658 4.832390 7.735570 22 C 7.280037 9.531833 4.877857 3.510297 8.354280 23 C 7.206580 9.422230 5.089873 2.592217 8.190269 24 C 6.384983 8.561693 4.252117 3.510859 7.372405 25 C 5.551864 7.754289 2.871212 4.833520 6.671738 26 C 4.023917 4.382675 4.427092 11.345553 4.659758 27 C 4.398080 4.502540 5.182015 11.509317 4.788081 28 C 5.483869 5.080344 6.531502 12.822273 5.635632 29 C 6.176474 5.530731 7.208145 13.915480 6.306682 30 C 5.916764 5.429110 6.690576 13.790394 6.209235 31 C 4.909449 4.874155 5.366030 12.572103 5.435024 32 H 2.101052 2.151162 6.370068 9.682548 1.081941 33 H 3.232416 2.149299 6.169745 12.299348 3.147101 34 H 3.261640 5.056507 1.907528 8.163358 4.409255 35 H 5.086753 6.131431 3.322087 10.947835 6.144543 36 H 6.908176 8.932343 3.350784 7.717407 8.207322 37 H 6.921475 9.124518 4.073546 5.635895 8.124810 38 H 8.109806 10.340675 5.835958 3.493170 9.151540 39 H 6.645485 8.712838 4.891961 3.494529 7.514759 40 H 5.142435 7.241762 2.525466 5.647407 6.240634 41 H 4.189418 4.576450 4.923845 10.699613 4.596018 42 H 7.124386 6.257632 8.281162 14.916464 7.132412 43 H 6.713677 6.095001 7.452702 14.704880 6.976500 44 H 3.262705 3.955250 4.086056 10.978987 4.118074 45 H 2.525007 4.187244 2.767008 9.223775 3.752447 46 H 5.647719 6.984983 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470413 10.546369 7.752711 48 H 6.086797 6.954801 4.179248 11.326967 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523879 0.000000 13 C 3.392783 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900997 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214495 4.789565 4.817749 3.915583 4.672553 18 C 6.680886 4.387790 4.270168 3.670775 4.346704 19 C 10.393926 8.972060 8.928113 8.919972 9.263387 20 C 7.399986 5.369006 5.282848 4.933551 5.478302 21 C 8.386633 6.411891 6.528380 6.146315 6.769075 22 C 9.268721 7.492014 7.594975 7.344615 7.885199 23 C 9.275044 7.683406 7.629074 7.543388 7.934278 24 C 8.392699 6.839681 6.597962 6.599050 6.872941 25 C 7.414246 5.641177 5.342740 5.237073 5.562511 26 C 3.319157 2.518453 1.525002 2.538018 2.997947 27 C 3.751895 3.587976 2.534604 3.622777 3.664326 28 C 4.416126 4.729768 3.809702 4.770120 4.655321 29 C 4.715267 5.090069 4.354538 5.125933 5.093477 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114030 2.564716 3.127938 3.614971 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601234 4.874320 5.925273 34 H 4.413544 2.665744 1.923669 2.470586 3.066013 35 H 4.906288 2.736235 2.168904 1.093369 2.154248 36 H 8.131672 5.747489 5.877042 4.951741 5.671674 37 H 8.625554 6.564927 6.820721 6.312901 7.046794 38 H 10.103851 8.352780 8.556534 8.275336 8.863583 39 H 8.645527 7.296843 6.939096 7.074748 7.214823 40 H 6.868787 5.155099 4.627085 4.613639 4.791245 41 H 4.046701 3.828659 2.726203 3.862672 3.817608 42 H 5.547964 6.138367 5.438428 6.176509 6.056793 43 H 5.013811 5.081042 4.701132 5.099704 5.346585 44 H 2.717333 1.091099 2.189648 2.811386 4.223509 45 H 3.299566 1.091280 2.177376 2.732846 4.178948 46 H 6.091042 4.227281 2.788534 2.170420 1.092464 47 H 6.849698 4.710597 3.515007 2.171285 1.092981 48 H 5.882891 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028544 2.502848 3.717706 1.403228 22 C 5.979266 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764113 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236187 6.550398 10.519814 7.365667 28 C 6.126852 8.529533 7.903410 11.853924 8.745428 29 C 6.579276 8.992561 8.553449 12.907453 9.546681 30 C 5.875431 8.224404 7.967954 12.731050 9.097490 31 C 4.534316 6.862769 6.616152 11.491816 7.770047 32 H 6.777138 7.955806 7.073274 8.927366 7.172769 33 H 5.731594 7.623524 7.225564 11.306784 8.092714 34 H 2.423631 4.173433 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216019 6.607627 2.940729 37 H 4.829019 2.741452 2.729871 4.583060 2.163392 38 H 6.866427 5.069176 4.648109 2.675454 3.408065 39 H 6.187450 5.883544 4.634032 2.675957 3.408612 40 H 3.784441 4.035261 2.687820 4.592466 2.152603 41 H 4.888077 7.130898 6.269363 9.753092 6.897770 42 H 7.643366 10.059193 9.629702 13.924446 10.616715 43 H 6.521786 8.787396 8.671921 13.627366 9.876298 44 H 3.380033 5.139838 5.009021 9.885453 6.130867 45 H 2.556541 3.927162 3.540192 8.132907 4.485798 46 H 2.766994 4.796202 4.187643 8.573824 5.083995 47 H 2.690435 4.482109 4.395356 9.435818 5.582033 48 H 3.436360 5.706858 5.403215 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036480 9.077455 9.031273 7.922561 6.712386 27 C 8.698282 9.605503 9.359301 8.137001 7.052969 28 C 10.081533 10.988731 10.717730 9.473250 8.413843 29 C 10.846831 11.853708 11.708771 10.518601 9.377761 30 C 10.332356 11.439383 11.457455 10.361838 9.131771 31 C 8.978989 10.110014 10.189889 9.146946 7.885047 32 H 7.948454 8.400359 8.132902 7.369508 6.859027 33 H 9.105693 10.072795 10.137517 9.239039 8.180495 34 H 5.103344 5.998943 5.846432 4.729968 3.535819 35 H 6.804418 8.074366 8.403206 7.546280 6.171287 36 H 2.932190 4.252796 5.275706 5.288978 4.291944 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084641 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247793 9.040386 8.663088 7.389021 6.406314 42 H 11.923901 12.919675 12.745667 11.534791 10.415944 43 H 11.065120 12.224344 12.325167 11.275105 10.012322 44 H 7.095368 8.254100 8.567409 7.791191 6.554820 45 H 5.426156 6.526817 6.825768 6.107345 4.917482 46 H 6.440750 7.428330 7.307564 6.150642 4.920074 47 H 6.779485 7.936259 8.091764 7.127059 5.814713 48 H 7.831980 8.935015 8.935038 7.822235 6.540020 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446002 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627985 5.616689 6.436703 7.198461 7.208003 33 H 3.174154 3.707424 4.121298 4.109425 3.623701 34 H 3.195862 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302190 8.312496 9.600775 10.033373 9.220648 37 H 8.340762 9.143980 10.514598 11.166470 10.527505 38 H 10.055779 10.629493 12.015085 12.850795 12.390360 39 H 8.144732 8.174147 9.455687 10.593219 10.578455 40 H 5.893489 6.117418 7.455294 8.467898 8.313835 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745624 3.996888 4.937641 4.995525 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324184 3.653431 4.731985 5.436510 5.219835 47 H 4.007343 4.726427 5.637060 5.957003 5.402464 48 H 2.666406 3.192193 3.926362 4.232192 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472058 0.000000 33 H 3.117165 4.163173 0.000000 34 H 4.434974 5.040313 4.990435 0.000000 35 H 2.835358 7.123707 4.775683 3.474752 0.000000 36 H 7.860925 8.760482 8.544704 5.216190 5.207826 37 H 9.150419 8.403827 9.278509 5.631692 6.818150 38 H 11.044760 9.155416 10.910927 7.022428 8.942673 39 H 9.441218 7.423481 9.517783 5.019203 8.084083 40 H 7.126846 6.494721 7.597345 2.752223 5.630484 41 H 3.369651 5.280842 4.269606 3.172574 4.523807 42 H 3.390748 7.979717 4.876510 6.933496 6.066637 43 H 2.136503 7.996127 4.120422 6.556914 4.579108 44 H 2.813039 5.156231 2.674052 3.644860 2.556627 45 H 4.109387 4.602895 3.785356 2.558480 3.022900 46 H 4.246920 7.426668 6.270239 2.646018 3.063027 47 H 4.426127 8.601575 6.839896 3.874281 2.512201 48 H 3.062285 7.887495 5.749372 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312217 0.000000 38 H 4.712216 2.456519 0.000000 39 H 6.302915 4.960174 4.306913 0.000000 40 H 4.764150 4.301287 4.959125 2.472274 0.000000 41 H 8.207929 8.804210 10.086101 7.324559 5.426001 42 H 11.096124 12.249520 13.922144 11.567800 9.485740 43 H 9.734639 11.177310 13.144232 11.543737 9.235792 44 H 6.030748 7.107326 9.061392 8.306302 6.113498 45 H 4.832546 5.528723 7.345107 6.678565 4.606647 46 H 5.807122 6.876369 8.453256 6.377336 4.041524 47 H 5.372217 6.965022 8.864981 7.545734 5.158397 48 H 6.703002 8.111955 9.924056 8.087246 5.702680 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482148 5.995939 4.538483 0.000000 45 H 4.566546 7.201886 6.089706 1.771813 0.000000 46 H 3.494517 6.390632 6.054385 4.766715 4.410454 47 H 4.896111 6.870051 5.981433 4.905123 4.824662 48 H 3.557312 5.128273 4.538815 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293475 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695400146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000024 -0.000010 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1618 1399. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2820 2699. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000088 0.000000728 0.000000281 2 9 0.000000289 0.000001099 0.000000661 3 9 -0.000000452 0.000000366 -0.000000123 4 8 -0.000000153 -0.000000017 -0.000000258 5 7 0.000000776 0.000000025 0.000000223 6 7 0.000000868 -0.000000659 0.000000291 7 7 0.000000813 -0.000000472 0.000000224 8 7 -0.000000343 0.000000097 -0.000000065 9 7 -0.000000446 -0.000002037 -0.000001171 10 6 0.000000878 -0.000000941 0.000000356 11 6 0.000000909 -0.000000050 0.000000529 12 6 0.000000492 0.000000040 0.000000367 13 6 0.000000125 0.000000455 0.000000136 14 6 -0.000000193 0.000000598 0.000000200 15 6 -0.000000603 0.000000778 -0.000000017 16 6 0.000000006 0.000000418 0.000000068 17 6 0.000000026 0.000000305 0.000000058 18 6 -0.000000098 -0.000000137 -0.000000026 19 6 -0.000000327 -0.000001739 -0.000000933 20 6 -0.000000201 -0.000000461 -0.000000284 21 6 -0.000000020 -0.000000646 -0.000000390 22 6 0.000000007 -0.000001068 -0.000000576 23 6 -0.000000410 -0.000001245 -0.000000753 24 6 -0.000000524 -0.000001127 -0.000000775 25 6 -0.000000365 -0.000000767 -0.000000495 26 6 0.000000018 0.000000511 0.000000246 27 6 -0.000000200 0.000000356 0.000000002 28 6 -0.000000261 0.000000499 0.000000154 29 6 -0.000000100 0.000000927 0.000000304 30 6 0.000000095 0.000001099 0.000000487 31 6 0.000000120 0.000000919 0.000000493 32 1 0.000001044 -0.000001106 0.000000122 33 1 0.000000954 0.000000169 0.000000686 34 1 -0.000000213 -0.000000165 -0.000000031 35 1 -0.000000044 0.000000954 0.000000382 36 1 0.000000050 0.000000251 0.000000161 37 1 0.000000114 -0.000000437 -0.000000125 38 1 0.000000028 -0.000001173 -0.000000504 39 1 -0.000000621 -0.000001339 -0.000000932 40 1 -0.000000531 -0.000000618 -0.000000585 41 1 -0.000000334 0.000000070 -0.000000182 42 1 -0.000000145 0.000001041 0.000000374 43 1 0.000000191 0.000001389 0.000000729 44 1 0.000000639 0.000000465 0.000000540 45 1 0.000000520 0.000000075 0.000000386 46 1 -0.000000808 0.000000551 -0.000000250 47 1 -0.000000799 0.000001021 -0.000000021 48 1 -0.000000681 0.000000999 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002037 RMS 0.000000607 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 0.000000041 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= -4.55D-11 DEPred=-2.04D-11 R= 2.23D+00 Trust test= 2.23D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00190 0.00264 0.00303 0.00398 0.00475 Eigenvalues --- 0.00801 0.00945 0.01220 0.01415 0.01627 Eigenvalues --- 0.01797 0.01920 0.02042 0.02068 0.02080 Eigenvalues --- 0.02128 0.02141 0.02165 0.02175 0.02186 Eigenvalues --- 0.02192 0.02202 0.02209 0.02228 0.02231 Eigenvalues --- 0.02238 0.02254 0.02267 0.02301 0.02399 Eigenvalues --- 0.02485 0.02495 0.03113 0.04631 0.04633 Eigenvalues --- 0.04906 0.05106 0.05442 0.05539 0.05582 Eigenvalues --- 0.05736 0.06016 0.06571 0.06724 0.07107 Eigenvalues --- 0.07412 0.08540 0.08564 0.09864 0.12605 Eigenvalues --- 0.15005 0.15550 0.15819 0.15872 0.15956 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16020 0.16112 0.16179 0.16869 0.18472 Eigenvalues --- 0.18905 0.19291 0.20757 0.22011 0.22131 Eigenvalues --- 0.22340 0.22957 0.23040 0.23352 0.23846 Eigenvalues --- 0.23985 0.24601 0.24758 0.24848 0.24970 Eigenvalues --- 0.25078 0.25121 0.25810 0.26101 0.26641 Eigenvalues --- 0.27402 0.29264 0.29376 0.29485 0.31109 Eigenvalues --- 0.32442 0.33480 0.34440 0.34487 0.34522 Eigenvalues --- 0.34591 0.34690 0.34817 0.35298 0.35351 Eigenvalues --- 0.35414 0.35445 0.35472 0.35491 0.35601 Eigenvalues --- 0.35698 0.35961 0.36017 0.36371 0.36870 Eigenvalues --- 0.39720 0.40381 0.40930 0.41778 0.42339 Eigenvalues --- 0.42881 0.44179 0.45362 0.45771 0.46532 Eigenvalues --- 0.46732 0.46819 0.47504 0.47543 0.47904 Eigenvalues --- 0.47995 0.48356 0.49139 0.50782 0.51506 Eigenvalues --- 0.52291 0.53731 0.54119 0.56062 0.59261 Eigenvalues --- 0.63433 0.67568 1.25978 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.65096955D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89735371D-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 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 -0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 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2.09545 A59 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A60 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A66 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 A73 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A74 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A75 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 A76 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A77 2.11967 0.00000 0.00000 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0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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=-1.019919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965469 7.979391 6.699118 2 9 0 -1.993587 10.817057 2.790058 3 9 0 2.391080 9.345647 -0.041700 4 8 0 1.083796 8.428312 4.480285 5 7 0 1.110953 11.214349 5.090828 6 7 0 2.125215 10.941052 5.939610 7 7 0 2.681777 12.650529 4.565858 8 7 0 -0.489283 7.380108 6.492277 9 7 0 3.766232 4.199923 11.972469 10 6 0 3.039711 11.827074 5.584911 11 6 0 1.460311 12.231184 4.281565 12 6 0 -0.109733 10.439017 5.114066 13 6 0 -0.053226 9.196319 4.182439 14 6 0 -1.352498 8.344418 4.379583 15 6 0 -1.369604 7.119273 3.455853 16 6 0 -1.475247 7.895612 5.810157 17 6 0 -2.183635 7.277657 8.054229 18 6 0 -0.864001 7.030442 7.772138 19 6 0 2.981161 4.681981 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110538 6.363059 10.063674 22 6 0 0.820059 5.787230 10.912891 23 6 0 2.016352 5.273840 10.389998 24 6 0 2.265933 5.345784 9.012362 25 6 0 1.325522 5.921020 8.171986 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188209 9.284997 1.974455 28 6 0 1.302800 9.709726 0.659452 29 6 0 0.338854 10.493383 0.044094 30 6 0 -0.779689 10.860658 0.785680 31 6 0 -0.892154 10.436133 2.099933 32 1 0 3.997086 11.884014 6.085698 33 1 0 0.802712 12.631584 3.522668 34 1 0 0.898810 7.980884 5.329979 35 1 0 -2.210899 8.979279 4.143884 36 1 0 -2.733830 7.070002 8.960798 37 1 0 -1.020621 6.776499 10.485655 38 1 0 0.630895 5.740002 11.979865 39 1 0 3.190900 4.948751 8.607952 40 1 0 1.514029 5.969860 7.105426 41 1 0 1.960923 8.672309 2.421530 42 1 0 0.461934 10.806430 -0.986570 43 1 0 -1.566284 11.471867 0.357105 44 1 0 -0.941654 11.087916 4.835975 45 1 0 -0.251922 10.115137 6.146430 46 1 0 -0.489820 6.497030 3.635495 47 1 0 -2.264909 6.519237 3.637492 48 1 0 -1.371359 7.427246 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927237 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795711 0.000000 5 N 5.446905 3.884528 5.610135 2.852281 0.000000 6 N 5.938296 5.186480 6.196133 3.086753 1.350499 7 N 7.632936 5.326735 5.677705 4.515305 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384771 9 N 9.349246 12.699553 13.141909 9.011523 10.178883 10 C 7.218609 5.845120 6.183603 4.073988 2.083184 11 C 6.596199 4.019174 5.280462 3.826629 1.345701 12 C 4.088690 3.015433 5.833647 2.422627 1.446290 13 C 4.036800 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715557 3.808706 5.597532 2.963480 5.059245 16 C 1.737249 4.233736 7.162075 2.932752 4.268476 17 C 1.714649 6.346257 9.526209 4.977267 5.927360 18 C 2.543235 6.358895 8.775636 4.072377 5.347424 19 C 8.188894 11.583015 12.242486 7.976889 9.179141 20 C 3.982879 7.642661 9.472172 4.749098 6.060094 21 C 4.699298 8.734385 10.829243 6.071733 7.053811 22 C 6.073852 9.959728 11.624693 6.958684 7.964588 23 C 6.764698 10.225750 11.204479 6.763510 8.011904 24 C 6.297186 9.316405 9.899020 5.607062 7.152095 25 C 4.981851 7.997051 8.962595 4.469183 6.128532 26 C 5.267916 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035933 4.683780 29 C 7.843983 3.617370 2.352932 4.949672 5.156109 30 C 6.931673 2.343710 3.610207 4.799895 4.715287 31 C 5.611304 1.354449 4.068829 3.688062 3.682868 32 H 8.006219 6.920101 6.824043 4.796507 3.125377 33 H 6.777310 3.412992 5.101471 4.320131 2.136046 34 H 4.099658 4.781322 5.739720 0.977953 3.249230 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257163 10.606047 6.041049 6.850886 37 H 4.423487 8.746141 11.360696 6.574308 7.303579 38 H 6.770154 10.822059 12.673474 7.979713 8.812364 39 H 7.122451 9.755194 9.735958 5.795245 7.480245 40 H 4.926379 7.377065 7.952770 3.622216 5.632560 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994053 6.125553 43 H 7.374025 2.555508 4.510054 5.769469 5.444452 44 H 4.150911 2.316399 6.159085 3.361913 2.072228 45 H 3.497173 3.845949 6.772778 2.721316 2.044502 46 H 4.208566 4.651744 5.471377 2.630549 5.189757 47 H 3.463581 4.388965 6.572920 3.945718 5.962609 48 H 4.611341 3.467619 4.882064 3.365496 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452119 6.445467 0.000000 9 N 9.194082 11.289228 7.632528 0.000000 10 C 1.321798 1.358184 5.749140 9.975077 0.000000 11 C 2.203554 1.322365 5.676364 11.356427 2.087228 12 C 2.434862 3.603310 3.376455 10.049233 3.473816 13 C 3.298083 4.422535 2.970543 10.011834 4.295819 14 C 4.612015 5.903614 2.477601 10.051375 5.733516 15 C 5.743588 6.945544 3.172203 10.364949 6.792520 16 C 4.717499 6.437264 1.305051 8.894116 5.990992 17 C 6.038068 8.044173 2.306734 7.760539 7.353780 18 C 5.252280 7.378221 1.378668 6.862484 6.559772 19 C 8.260732 10.412962 6.486681 1.163207 9.126257 20 C 5.642883 7.882519 2.462903 5.393134 6.868958 21 C 6.554733 8.806548 3.732655 4.832391 7.735557 22 C 7.280030 9.531825 4.877854 3.510297 8.354277 23 C 7.206601 9.422258 5.089872 2.592218 8.190299 24 C 6.385032 8.561753 4.252119 3.510859 7.372467 25 C 5.551913 7.754345 2.871215 4.833519 6.671797 26 C 4.023904 4.382675 4.427093 11.345556 4.659749 27 C 4.398062 4.502545 5.182017 11.509321 4.788069 28 C 5.483849 5.080345 6.531503 12.822277 5.635616 29 C 6.176456 5.530725 7.208145 13.915484 6.306664 30 C 5.916749 5.429100 6.690577 13.790397 6.209219 31 C 4.909438 4.874147 5.366030 12.572106 5.435012 32 H 2.101052 2.151162 6.370085 9.682594 1.081941 33 H 3.232416 2.149299 6.169751 12.299369 3.147101 34 H 3.261643 5.056524 1.907529 8.163360 4.409266 35 H 5.086754 6.131428 3.322087 10.947835 6.144543 36 H 6.908178 8.932333 3.350784 7.717404 8.207321 37 H 6.921438 9.124471 4.073540 5.635896 8.124770 38 H 8.109784 10.340648 5.835955 3.493170 9.151518 39 H 6.645555 8.712928 4.891965 3.494528 7.514849 40 H 5.142511 7.241848 2.525472 5.647407 6.240723 41 H 4.189400 4.576462 4.923847 10.699617 4.596009 42 H 7.124367 6.257624 8.281163 14.916468 7.132392 43 H 6.713665 6.094987 7.452702 14.704883 6.976484 44 H 3.262708 3.955246 4.086051 10.978988 4.118073 45 H 2.525013 4.187243 2.767008 9.223776 3.752450 46 H 5.647715 6.984994 2.990156 9.638247 6.683351 47 H 6.642694 7.932483 3.470410 10.546361 7.752713 48 H 6.086790 6.954805 4.179245 11.326960 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901004 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969526 2.522588 1.504339 2.481252 17 C 7.214483 4.789554 4.817745 3.915583 4.672558 18 C 6.680887 4.387784 4.270167 3.670775 4.346705 19 C 10.393949 8.972063 8.928116 8.919971 9.263381 20 C 7.399993 5.369003 5.282847 4.933551 5.478300 21 C 8.386611 6.411868 6.528368 6.146311 6.769078 22 C 9.268708 7.491996 7.594966 7.344612 7.885200 23 C 9.275062 7.683407 7.629076 7.543387 7.934273 24 C 8.392747 6.839701 6.597975 6.599052 6.872931 25 C 7.414291 5.641199 5.342754 5.237076 5.562502 26 C 3.319163 2.518453 1.525002 2.538019 2.997950 27 C 3.751908 3.587975 2.534604 3.622778 3.664329 28 C 4.416137 4.729767 3.809702 4.770121 4.655325 29 C 4.715271 5.090069 4.354538 5.125933 5.093481 30 C 4.372317 4.400176 3.851719 4.424445 4.634197 31 C 3.676387 3.114031 2.564716 3.127938 3.614974 32 H 3.132196 4.460723 5.220261 6.637591 7.643311 33 H 1.081055 2.858750 3.601245 4.874323 5.925284 34 H 4.413560 2.665744 1.923670 2.470586 3.066010 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131657 5.747477 5.877038 4.951741 5.671680 37 H 8.625505 6.564885 6.820698 6.312893 7.046800 38 H 10.103821 8.352752 8.556519 8.275331 8.863586 39 H 8.645600 7.296878 6.939118 7.074752 7.214810 40 H 6.868861 5.155141 4.627114 4.613645 4.791229 41 H 4.046719 3.828658 2.726203 3.862673 3.817611 42 H 5.547967 6.138368 5.438428 6.176510 6.056796 43 H 5.013804 5.081043 4.701132 5.099703 5.346587 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177376 2.732849 4.178949 46 H 6.091054 4.227280 2.788534 2.170420 1.092464 47 H 6.849703 4.710597 3.515007 2.171285 1.092981 48 H 5.882898 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424894 23 C 6.327709 5.206822 4.270279 1.429010 2.800917 24 C 5.545463 4.944574 3.764667 2.452432 2.425319 25 C 4.161917 3.764109 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756190 10.290605 6.763102 27 C 4.872064 7.236187 6.550398 10.519818 7.365669 28 C 6.126853 8.529532 7.903411 11.853928 8.745429 29 C 6.579276 8.992559 8.553449 12.907456 9.546682 30 C 5.875430 8.224401 7.967952 12.731052 9.097489 31 C 4.534315 6.862765 6.616149 11.491818 7.770046 32 H 6.777146 7.955813 7.073289 8.927409 7.172793 33 H 5.731591 7.623506 7.225560 11.306802 8.092716 34 H 2.423631 4.173432 3.158320 7.100100 3.772272 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829014 2.741458 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187453 5.883539 4.634031 2.675956 3.408612 40 H 3.784444 4.035255 2.687819 4.592466 2.152602 41 H 4.888079 7.130899 6.269364 9.753096 6.897772 42 H 7.643366 10.059191 9.629702 13.924450 10.616716 43 H 6.521784 8.787391 8.671919 13.627369 9.876297 44 H 3.380024 5.139820 5.009010 9.885453 6.130859 45 H 2.556540 3.927150 3.540185 8.132907 4.485793 46 H 2.766994 4.796207 4.187643 8.573816 5.083992 47 H 2.690436 4.482117 4.395358 9.435811 5.582032 48 H 3.436360 5.706862 5.403215 10.241549 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036469 9.077446 9.031275 7.922574 6.712399 27 C 8.698272 9.605496 9.359304 8.137015 7.052984 28 C 10.081523 10.988723 10.717732 9.473264 8.413857 29 C 10.846821 11.853699 11.708773 10.518614 9.377774 30 C 10.332344 11.439374 11.457457 10.361851 9.131783 31 C 8.978977 10.110005 10.189890 9.146958 7.885059 32 H 7.948447 8.400361 8.132940 7.369580 6.859092 33 H 9.105668 10.072779 10.137531 9.239081 8.180535 34 H 5.103333 5.998935 5.846433 4.729981 3.535834 35 H 6.804414 8.074363 8.403206 7.546283 6.171291 36 H 2.932195 4.252799 5.275702 5.288971 4.291937 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247785 9.040379 8.663091 7.389036 6.406330 42 H 11.923891 12.919667 12.745669 11.534804 10.415957 43 H 11.065108 12.224334 12.325168 11.275117 10.012333 44 H 7.095341 8.254078 8.567406 7.791206 6.554836 45 H 5.426130 6.526796 6.825767 6.107363 4.917502 46 H 6.440753 7.428330 7.307558 6.150629 4.920061 47 H 6.779493 7.936265 8.091758 7.127044 5.814697 48 H 7.831981 8.935014 8.935033 7.822226 6.540011 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627973 5.616671 6.436680 7.198437 7.207984 33 H 3.174172 3.707454 4.121328 4.109446 3.623710 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600775 10.033371 9.220645 37 H 8.340740 9.143960 10.514579 11.166449 10.527484 38 H 10.055764 10.629479 12.015071 12.850780 12.390345 39 H 8.144754 8.174172 9.455711 10.593242 10.578476 40 H 5.893516 6.117446 7.455320 8.467922 8.313858 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995528 4.059898 45 H 3.463033 4.490933 5.717381 6.142523 5.438012 46 H 3.324187 3.653436 4.731991 5.436516 5.219839 47 H 4.007345 4.726430 5.637063 5.957006 5.402466 48 H 2.666408 3.192196 3.926365 4.232196 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472044 0.000000 33 H 3.117171 4.163172 0.000000 34 H 4.434974 5.040323 4.990452 0.000000 35 H 2.835357 7.123707 4.775677 3.474752 0.000000 36 H 7.860921 8.760487 8.544681 5.216188 5.207827 37 H 9.150396 8.403792 9.278456 5.631673 6.818142 38 H 11.044745 9.155399 10.910893 7.022415 8.942668 39 H 9.441239 7.423582 9.517850 5.019224 8.084089 40 H 7.126869 6.494816 7.597413 2.752258 5.630491 41 H 3.369651 5.280827 4.269639 3.172575 4.523807 42 H 3.390748 7.979691 4.876531 6.933496 6.066636 43 H 2.136503 7.996107 4.120422 6.556915 4.579106 44 H 2.813041 5.156232 2.674041 3.644859 2.556624 45 H 4.109389 4.602899 3.785351 2.558478 3.022906 46 H 4.246923 7.426669 6.270257 2.646014 3.063027 47 H 4.426128 8.601577 6.839902 3.874279 2.512201 48 H 3.062288 7.887489 5.749385 3.741838 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312232 0.000000 38 H 4.712222 2.456521 0.000000 39 H 6.302906 4.960175 4.306913 0.000000 40 H 4.764139 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804192 10.086088 7.324585 5.426032 42 H 11.096122 12.249500 13.922129 11.567822 9.485764 43 H 9.734635 11.177287 13.144216 11.543757 9.235813 44 H 6.030729 7.107280 9.061361 8.306332 6.113533 45 H 4.832534 5.528677 7.345076 6.678597 4.606688 46 H 5.807127 6.876375 8.453260 6.377319 4.041502 47 H 5.372227 6.965039 8.864992 7.545711 5.158368 48 H 6.703008 8.111958 9.924058 8.087234 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995943 4.538487 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494523 6.390638 6.054389 4.766712 4.410452 47 H 4.896114 6.870054 5.981434 4.905119 4.824664 48 H 3.557314 5.128277 4.538819 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692860513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000017 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 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 909. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2820 2699. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000065 0.000000674 0.000000377 2 9 0.000000344 0.000001090 0.000000662 3 9 -0.000000416 0.000000337 -0.000000122 4 8 -0.000000093 -0.000000080 -0.000000115 5 7 0.000000572 -0.000000303 0.000000452 6 7 0.000000698 -0.000000497 0.000000164 7 7 0.000001252 -0.000000554 0.000000524 8 7 -0.000000128 0.000000059 -0.000000188 9 7 -0.000000431 -0.000002042 -0.000001159 10 6 0.000000936 -0.000000658 0.000000106 11 6 0.000000908 -0.000000156 0.000000510 12 6 0.000000527 0.000000221 0.000000346 13 6 -0.000000025 0.000000323 0.000000173 14 6 -0.000000187 0.000000619 0.000000166 15 6 -0.000000658 0.000000857 -0.000000016 16 6 -0.000000182 0.000000463 0.000000137 17 6 -0.000000112 0.000000286 0.000000082 18 6 -0.000000167 -0.000000030 -0.000000062 19 6 -0.000000326 -0.000001723 -0.000000932 20 6 -0.000000175 -0.000000492 -0.000000358 21 6 -0.000000076 -0.000000647 -0.000000291 22 6 -0.000000158 -0.000001048 -0.000000495 23 6 -0.000000267 -0.000001326 -0.000000733 24 6 -0.000000424 -0.000001127 -0.000000785 25 6 -0.000000420 -0.000000695 -0.000000595 26 6 -0.000000030 0.000000532 0.000000208 27 6 -0.000000197 0.000000328 0.000000028 28 6 -0.000000298 0.000000571 0.000000060 29 6 -0.000000087 0.000000894 0.000000335 30 6 0.000000085 0.000001084 0.000000566 31 6 0.000000082 0.000000926 0.000000446 32 1 0.000000972 -0.000001138 0.000000100 33 1 0.000000868 0.000000230 0.000000579 34 1 -0.000000159 -0.000000148 -0.000000142 35 1 -0.000000020 0.000000939 0.000000387 36 1 0.000000010 0.000000273 0.000000107 37 1 0.000000133 -0.000000491 -0.000000126 38 1 0.000000008 -0.000001186 -0.000000496 39 1 -0.000000602 -0.000001316 -0.000000952 40 1 -0.000000497 -0.000000598 -0.000000566 41 1 -0.000000329 0.000000049 -0.000000161 42 1 -0.000000148 0.000001047 0.000000369 43 1 0.000000205 0.000001387 0.000000724 44 1 0.000000639 0.000000470 0.000000609 45 1 0.000000529 0.000000047 0.000000324 46 1 -0.000000772 0.000000533 -0.000000233 47 1 -0.000000771 0.000001033 -0.000000025 48 1 -0.000000676 0.000000984 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000605 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 0.000000034 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= -3.18D-12 DEPred=-1.02D-11 R= 3.12D-01 Trust test= 3.12D-01 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00191 0.00256 0.00307 0.00399 0.00497 Eigenvalues --- 0.00797 0.00942 0.01207 0.01421 0.01626 Eigenvalues --- 0.01798 0.01920 0.02041 0.02068 0.02080 Eigenvalues --- 0.02128 0.02140 0.02165 0.02175 0.02185 Eigenvalues --- 0.02192 0.02202 0.02208 0.02228 0.02231 Eigenvalues --- 0.02238 0.02253 0.02267 0.02300 0.02398 Eigenvalues --- 0.02485 0.02495 0.03109 0.04627 0.04634 Eigenvalues --- 0.04884 0.05104 0.05450 0.05539 0.05580 Eigenvalues --- 0.05758 0.06005 0.06555 0.06723 0.07112 Eigenvalues --- 0.07414 0.08535 0.08568 0.09857 0.12606 Eigenvalues --- 0.15003 0.15544 0.15810 0.15868 0.15955 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16020 0.16112 0.16182 0.16879 0.18430 Eigenvalues --- 0.18877 0.19299 0.20705 0.22006 0.22090 Eigenvalues --- 0.22307 0.22954 0.23008 0.23363 0.23855 Eigenvalues --- 0.23983 0.24597 0.24754 0.24844 0.24972 Eigenvalues --- 0.25077 0.25124 0.25814 0.26110 0.26629 Eigenvalues --- 0.27394 0.29275 0.29388 0.29485 0.31115 Eigenvalues --- 0.32439 0.33486 0.34427 0.34480 0.34520 Eigenvalues --- 0.34580 0.34690 0.34816 0.35295 0.35347 Eigenvalues --- 0.35414 0.35443 0.35472 0.35491 0.35598 Eigenvalues --- 0.35695 0.35963 0.36036 0.36374 0.36871 Eigenvalues --- 0.39716 0.40367 0.40941 0.41785 0.42335 Eigenvalues --- 0.42867 0.44163 0.45362 0.45688 0.46527 Eigenvalues --- 0.46704 0.46817 0.47499 0.47539 0.47893 Eigenvalues --- 0.47991 0.48373 0.49116 0.50782 0.51461 Eigenvalues --- 0.52243 0.53725 0.54111 0.56077 0.59239 Eigenvalues --- 0.63477 0.67546 1.25969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.08323773D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91192983D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-8.951453D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979385 6.699118 2 9 0 -1.993587 10.817064 2.790059 3 9 0 2.391070 9.345635 -0.041705 4 8 0 1.083792 8.428312 4.480284 5 7 0 1.110961 11.214344 5.090830 6 7 0 2.125212 10.941048 5.939624 7 7 0 2.681804 12.650502 4.565855 8 7 0 -0.489285 7.380115 6.492279 9 7 0 3.766242 4.199942 11.972470 10 6 0 3.039721 11.827056 5.584922 11 6 0 1.460336 12.231165 4.281556 12 6 0 -0.109731 10.439021 5.114064 13 6 0 -0.053229 9.196322 4.182438 14 6 0 -1.352503 8.344424 4.379586 15 6 0 -1.369614 7.119280 3.455854 16 6 0 -1.475251 7.895616 5.810159 17 6 0 -2.183640 7.277649 8.054227 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681996 11.262305 20 6 0 0.123672 6.433772 8.681939 21 6 0 -0.110554 6.363026 10.063670 22 6 0 0.820045 5.787201 10.912887 23 6 0 2.016357 5.273850 10.389999 24 6 0 2.265953 5.345829 9.012367 25 6 0 1.325540 5.921060 8.171991 26 6 0 0.071670 9.646019 2.730611 27 6 0 1.188202 9.284992 1.974452 28 6 0 1.302792 9.709720 0.659448 29 6 0 0.338848 10.493379 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997091 11.883994 6.085718 33 1 0 0.802749 12.631561 3.522648 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210903 8.979288 4.143889 36 1 0 -2.733836 7.069990 8.960794 37 1 0 -1.020653 6.776435 10.485648 38 1 0 0.630868 5.739946 11.979857 39 1 0 3.190934 4.948826 8.607960 40 1 0 1.514060 5.969926 7.105434 41 1 0 1.960915 8.672301 2.421527 42 1 0 0.461927 10.806424 -0.986573 43 1 0 -1.566286 11.471870 0.357105 44 1 0 -0.941647 11.087926 4.835971 45 1 0 -0.251924 10.115143 6.146428 46 1 0 -0.489831 6.497035 3.635493 47 1 0 -2.264920 6.519246 3.637495 48 1 0 -1.371372 7.427253 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927244 0.000000 3 F 8.717677 5.423025 0.000000 4 O 4.639108 4.246559 4.795710 0.000000 5 N 5.446915 3.884533 5.610139 2.852276 0.000000 6 N 5.938297 5.186486 6.196153 3.086757 1.350499 7 N 7.632948 5.326746 5.677700 4.515290 2.192189 8 N 2.556056 5.270862 7.406258 2.760691 4.384765 9 N 9.349247 12.699551 13.141904 9.011520 10.178867 10 C 7.218613 5.845129 6.183617 4.073983 2.083185 11 C 6.596214 4.019183 5.280448 3.826613 1.345701 12 C 4.088701 3.015432 5.833648 2.422627 1.446290 13 C 4.036804 2.886263 4.882651 1.404054 2.500586 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715550 3.808705 5.597528 2.963482 5.059244 16 C 1.737248 4.233738 7.162074 2.932752 4.268475 17 C 1.714648 6.346263 9.526209 4.977269 5.927368 18 C 2.543235 6.358898 8.775635 4.072377 5.347424 19 C 8.188895 11.583013 12.242482 7.976887 9.179126 20 C 3.982879 7.642662 9.472170 4.749097 6.060088 21 C 4.699297 8.734397 10.829251 6.071743 7.053831 22 C 6.073851 9.959738 11.624699 6.958693 7.964600 23 C 6.764699 10.225750 11.204476 6.763507 8.011891 24 C 6.297188 9.316395 9.899006 5.607048 7.152058 25 C 4.981853 7.997040 8.962581 4.469167 6.128496 26 C 5.267919 2.374904 3.627062 2.359779 3.018344 27 C 6.424960 3.624395 2.348501 2.650282 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931677 2.343710 3.610208 4.799895 4.715292 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006219 6.920110 6.824065 4.796505 3.125377 33 H 6.777331 3.413002 5.101439 4.320110 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249223 35 H 2.845766 2.292925 6.231497 3.357343 4.114237 36 H 2.448639 7.257170 10.606046 6.041051 6.850895 37 H 4.423486 8.746164 11.360713 6.574327 7.303621 38 H 6.770152 10.822074 12.673486 7.979727 8.812390 39 H 7.122453 9.755176 9.735934 5.795221 7.480188 40 H 4.926382 7.377045 7.952745 3.622183 5.632499 41 H 6.561039 4.513746 2.589579 2.251079 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125559 43 H 7.374030 2.555509 4.510054 5.769469 5.444458 44 H 4.150930 2.316398 6.159083 3.361913 2.072229 45 H 3.497182 3.845945 6.772780 2.721318 2.044502 46 H 4.208559 4.651741 5.471371 2.630551 5.189754 47 H 3.463570 4.388965 6.572916 3.945719 5.962608 48 H 4.611335 3.467616 4.882062 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452108 6.445455 0.000000 9 N 9.194059 11.289194 7.632529 0.000000 10 C 1.321798 1.358184 5.749127 9.975042 0.000000 11 C 2.203554 1.322366 5.676355 11.356403 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733514 15 C 5.743590 6.945538 3.172206 10.364955 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990987 17 C 6.038066 8.044179 2.306734 7.760541 7.353779 18 C 5.252272 7.378216 1.378668 6.862484 6.559763 19 C 8.260709 10.412931 6.486681 1.163207 9.126225 20 C 5.642870 7.882506 2.462903 5.393135 6.868942 21 C 6.554746 8.806564 3.732658 4.832391 7.735569 22 C 7.280037 9.531833 4.877857 3.510297 8.354281 23 C 7.206582 9.422232 5.089873 2.592217 8.190271 24 C 6.384985 8.561696 4.252117 3.510859 7.372408 25 C 5.551866 7.754293 2.871212 4.833520 6.671741 26 C 4.023916 4.382674 4.427092 11.345553 4.659757 27 C 4.398078 4.502540 5.182015 11.509317 4.788079 28 C 5.483867 5.080343 6.531502 12.822273 5.635630 29 C 6.176472 5.530730 7.208145 13.915480 6.306680 30 C 5.916762 5.429109 6.690576 13.790394 6.209233 31 C 4.909448 4.874155 5.366030 12.572103 5.435023 32 H 2.101052 2.151162 6.370069 9.682551 1.081941 33 H 3.232416 2.149299 6.169745 12.299349 3.147101 34 H 3.261640 5.056508 1.907528 8.163358 4.409255 35 H 5.086753 6.131431 3.322087 10.947835 6.144543 36 H 6.908177 8.932343 3.350784 7.717407 8.207323 37 H 6.921474 9.124516 4.073546 5.635895 8.124809 38 H 8.109805 10.340674 5.835958 3.493170 9.151539 39 H 6.645488 8.712843 4.891961 3.494528 7.514764 40 H 5.142439 7.241766 2.525466 5.647407 6.240639 41 H 4.189416 4.576451 4.923845 10.699613 4.596017 42 H 7.124384 6.257630 8.281162 14.916464 7.132409 43 H 6.713676 6.095000 7.452702 14.704880 6.976498 44 H 3.262705 3.955250 4.086055 10.978987 4.118074 45 H 2.525008 4.187244 2.767008 9.223775 3.752447 46 H 5.647718 6.984984 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470413 10.546369 7.752711 48 H 6.086796 6.954801 4.179248 11.326967 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214494 4.789565 4.817749 3.915583 4.672553 18 C 6.680886 4.387789 4.270168 3.670775 4.346705 19 C 10.393927 8.972060 8.928113 8.919972 9.263387 20 C 7.399987 5.369006 5.282848 4.933551 5.478302 21 C 8.386632 6.411890 6.528379 6.146315 6.769075 22 C 9.268721 7.492012 7.594975 7.344615 7.885200 23 C 9.275045 7.683406 7.629074 7.543388 7.934278 24 C 8.392702 6.839682 6.597963 6.599050 6.872941 25 C 7.414248 5.641178 5.342740 5.237074 5.562511 26 C 3.319157 2.518453 1.525002 2.538018 2.997947 27 C 3.751896 3.587976 2.534604 3.622777 3.664326 28 C 4.416127 4.729768 3.809702 4.770120 4.655321 29 C 4.715268 5.090069 4.354538 5.125933 5.093478 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114030 2.564716 3.127938 3.614971 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601235 4.874320 5.925273 34 H 4.413545 2.665744 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131671 5.747489 5.877042 4.951741 5.671675 37 H 8.625552 6.564924 6.820719 6.312900 7.046795 38 H 10.103850 8.352778 8.556533 8.275336 8.863584 39 H 8.645531 7.296845 6.939097 7.074748 7.214823 40 H 6.868791 5.155100 4.627087 4.613640 4.791245 41 H 4.046702 3.828658 2.726203 3.862672 3.817608 42 H 5.547964 6.138367 5.438428 6.176509 6.056793 43 H 5.013810 5.081042 4.701132 5.099704 5.346585 44 H 2.717333 1.091099 2.189648 2.811386 4.223508 45 H 3.299566 1.091280 2.177376 2.732847 4.178949 46 H 6.091043 4.227281 2.788534 2.170420 1.092464 47 H 6.849698 4.710597 3.515007 2.171285 1.092981 48 H 5.882891 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028544 2.502848 3.717706 1.403228 22 C 5.979266 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236187 6.550398 10.519815 7.365667 28 C 6.126852 8.529533 7.903410 11.853924 8.745428 29 C 6.579276 8.992561 8.553449 12.907453 9.546681 30 C 5.875431 8.224404 7.967954 12.731050 9.097490 31 C 4.534316 6.862769 6.616151 11.491816 7.770047 32 H 6.777139 7.955807 7.073275 8.927369 7.172771 33 H 5.731594 7.623523 7.225564 11.306785 8.092714 34 H 2.423631 4.173433 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741452 2.729871 4.583060 2.163391 38 H 6.866427 5.069176 4.648109 2.675454 3.408065 39 H 6.187450 5.883543 4.634032 2.675956 3.408612 40 H 3.784441 4.035261 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269363 9.753092 6.897770 42 H 7.643366 10.059193 9.629702 13.924446 10.616715 43 H 6.521786 8.787395 8.671921 13.627366 9.876298 44 H 3.380032 5.139837 5.009020 9.885452 6.130866 45 H 2.556542 3.927161 3.540191 8.132906 4.485797 46 H 2.766994 4.796203 4.187644 8.573824 5.083995 47 H 2.690435 4.482110 4.395357 9.435818 5.582033 48 H 3.436360 5.706858 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036480 9.077454 9.031273 7.922561 6.712386 27 C 8.698281 9.605503 9.359301 8.137002 7.052970 28 C 10.081532 10.988730 10.717730 9.473251 8.413843 29 C 10.846831 11.853707 11.708771 10.518601 9.377762 30 C 10.332355 11.439382 11.457455 10.361839 9.131771 31 C 8.978989 10.110014 10.189889 9.146946 7.885048 32 H 7.948455 8.400360 8.132905 7.369512 6.859031 33 H 9.105692 10.072794 10.137518 9.239041 8.180497 34 H 5.103343 5.998943 5.846432 4.729968 3.535819 35 H 6.804418 8.074366 8.403206 7.546280 6.171287 36 H 2.932190 4.252796 5.275706 5.288977 4.291944 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247793 9.040386 8.663088 7.389022 6.406315 42 H 11.923900 12.919675 12.745667 11.534792 10.415945 43 H 11.065119 12.224343 12.325167 11.275106 10.012322 44 H 7.095366 8.254098 8.567408 7.791191 6.554820 45 H 5.426154 6.526816 6.825768 6.107346 4.917482 46 H 6.440751 7.428330 7.307565 6.150642 4.920074 47 H 6.779485 7.936260 8.091764 7.127059 5.814712 48 H 7.831980 8.935015 8.935038 7.822235 6.540020 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627984 5.616686 6.436701 7.198458 7.208001 33 H 3.174155 3.707426 4.121300 4.109426 3.623702 34 H 3.195862 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302190 8.312496 9.600775 10.033373 9.220648 37 H 8.340761 9.143979 10.514597 11.166469 10.527504 38 H 10.055778 10.629492 12.015084 12.850794 12.390359 39 H 8.144733 8.174149 9.455688 10.593220 10.578456 40 H 5.893490 6.117420 7.455295 8.467899 8.313837 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995525 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324184 3.653431 4.731985 5.436511 5.219835 47 H 4.007344 4.726427 5.637061 5.957004 5.402464 48 H 2.666407 3.192194 3.926362 4.232193 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472057 0.000000 33 H 3.117165 4.163172 0.000000 34 H 4.434974 5.040313 4.990436 0.000000 35 H 2.835358 7.123707 4.775682 3.474752 0.000000 36 H 7.860925 8.760483 8.544702 5.216190 5.207827 37 H 9.150418 8.403826 9.278506 5.631691 6.818150 38 H 11.044759 9.155417 10.910925 7.022427 8.942673 39 H 9.441219 7.423486 9.517786 5.019204 8.084083 40 H 7.126847 6.494726 7.597349 2.752225 5.630484 41 H 3.369651 5.280840 4.269608 3.172574 4.523807 42 H 3.390748 7.979714 4.876511 6.933496 6.066637 43 H 2.136503 7.996125 4.120422 6.556915 4.579108 44 H 2.813039 5.156231 2.674050 3.644860 2.556627 45 H 4.109387 4.602896 3.785356 2.558480 3.022900 46 H 4.246920 7.426668 6.270240 2.646018 3.063027 47 H 4.426127 8.601575 6.839896 3.874281 2.512202 48 H 3.062285 7.887494 5.749373 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312218 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764149 4.301287 4.959125 2.472274 0.000000 41 H 8.207929 8.804209 10.086100 7.324560 5.426002 42 H 11.096124 12.249519 13.922143 11.567801 9.485741 43 H 9.734639 11.177308 13.144231 11.543737 9.235793 44 H 6.030747 7.107323 9.061390 8.306303 6.113500 45 H 4.832546 5.528720 7.345105 6.678566 4.606649 46 H 5.807122 6.876369 8.453257 6.377336 4.041523 47 H 5.372217 6.965023 8.864982 7.545733 5.158395 48 H 6.703002 8.111955 9.924057 8.087245 5.702679 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494518 6.390633 6.054385 4.766714 4.410454 47 H 4.896111 6.870051 5.981433 4.905123 4.824663 48 H 3.557313 5.128274 4.538815 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293475 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695209083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000016 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2437 608. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2774. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3137 1508. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000057 0.000000728 0.000000294 2 9 0.000000295 0.000001096 0.000000666 3 9 -0.000000451 0.000000363 -0.000000116 4 8 -0.000000140 -0.000000025 -0.000000210 5 7 0.000000732 -0.000000009 0.000000224 6 7 0.000000872 -0.000000690 0.000000323 7 7 0.000000837 -0.000000540 0.000000327 8 7 -0.000000261 0.000000064 -0.000000044 9 7 -0.000000473 -0.000002018 -0.000001196 10 6 0.000000911 -0.000000825 0.000000253 11 6 0.000000936 -0.000000005 0.000000483 12 6 0.000000462 0.000000075 0.000000363 13 6 0.000000093 0.000000391 0.000000143 14 6 -0.000000182 0.000000616 0.000000193 15 6 -0.000000621 0.000000789 -0.000000023 16 6 -0.000000079 0.000000442 0.000000070 17 6 0.000000029 0.000000294 0.000000051 18 6 -0.000000107 -0.000000128 -0.000000009 19 6 -0.000000096 -0.000001881 -0.000000722 20 6 -0.000000197 -0.000000466 -0.000000295 21 6 -0.000000045 -0.000000622 -0.000000443 22 6 -0.000000190 -0.000000984 -0.000000497 23 6 -0.000000458 -0.000001216 -0.000000824 24 6 -0.000000480 -0.000001120 -0.000000961 25 6 -0.000000444 -0.000000726 -0.000000520 26 6 0.000000007 0.000000524 0.000000234 27 6 -0.000000195 0.000000354 -0.000000000 28 6 -0.000000260 0.000000514 0.000000132 29 6 -0.000000100 0.000000917 0.000000317 30 6 0.000000098 0.000001098 0.000000490 31 6 0.000000116 0.000000918 0.000000489 32 1 0.000001030 -0.000001126 0.000000127 33 1 0.000000938 0.000000169 0.000000685 34 1 -0.000000209 -0.000000153 -0.000000073 35 1 -0.000000040 0.000000948 0.000000382 36 1 0.000000045 0.000000262 0.000000145 37 1 0.000000141 -0.000000442 -0.000000120 38 1 0.000000047 -0.000001173 -0.000000469 39 1 -0.000000595 -0.000001368 -0.000000928 40 1 -0.000000523 -0.000000633 -0.000000567 41 1 -0.000000334 0.000000067 -0.000000178 42 1 -0.000000147 0.000001043 0.000000373 43 1 0.000000193 0.000001387 0.000000729 44 1 0.000000642 0.000000462 0.000000554 45 1 0.000000526 0.000000063 0.000000383 46 1 -0.000000796 0.000000544 -0.000000245 47 1 -0.000000790 0.000001026 -0.000000021 48 1 -0.000000679 0.000000995 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002018 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000049 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= 2.18D-11 DEPred=-8.95D-12 R=-2.44D+00 Trust test=-2.44D+00 RLast= 7.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00189 0.00268 0.00302 0.00397 0.00466 Eigenvalues --- 0.00803 0.00948 0.01227 0.01416 0.01627 Eigenvalues --- 0.01797 0.01920 0.02042 0.02068 0.02081 Eigenvalues --- 0.02128 0.02141 0.02165 0.02175 0.02186 Eigenvalues --- 0.02192 0.02202 0.02209 0.02228 0.02231 Eigenvalues --- 0.02239 0.02254 0.02267 0.02301 0.02400 Eigenvalues --- 0.02484 0.02496 0.03115 0.04632 0.04635 Eigenvalues --- 0.04918 0.05106 0.05441 0.05539 0.05582 Eigenvalues --- 0.05727 0.06026 0.06586 0.06723 0.07108 Eigenvalues --- 0.07413 0.08539 0.08563 0.09873 0.12603 Eigenvalues --- 0.15001 0.15549 0.15828 0.15874 0.15955 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16020 0.16112 0.16181 0.16871 0.18495 Eigenvalues --- 0.18910 0.19291 0.20745 0.22012 0.22141 Eigenvalues --- 0.22357 0.22957 0.23047 0.23351 0.23848 Eigenvalues --- 0.23981 0.24602 0.24760 0.24847 0.24970 Eigenvalues --- 0.25078 0.25121 0.25811 0.26117 0.26628 Eigenvalues --- 0.27402 0.29272 0.29377 0.29485 0.31110 Eigenvalues --- 0.32450 0.33477 0.34442 0.34487 0.34523 Eigenvalues --- 0.34598 0.34689 0.34817 0.35302 0.35351 Eigenvalues --- 0.35415 0.35444 0.35473 0.35491 0.35603 Eigenvalues --- 0.35698 0.35962 0.36026 0.36377 0.36880 Eigenvalues --- 0.39727 0.40382 0.41044 0.41811 0.42335 Eigenvalues --- 0.42882 0.44193 0.45366 0.45699 0.46523 Eigenvalues --- 0.46728 0.46820 0.47498 0.47535 0.47896 Eigenvalues --- 0.47993 0.48366 0.49125 0.50784 0.51499 Eigenvalues --- 0.52315 0.53743 0.54115 0.56065 0.59251 Eigenvalues --- 0.63453 0.67576 1.26026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-4.36238879D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89457600D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -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 0.000208 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.843776D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965467 7.979395 6.699119 2 9 0 -1.993587 10.817054 2.790057 3 9 0 2.391085 9.345652 -0.041697 4 8 0 1.083798 8.428313 4.480286 5 7 0 1.110949 11.214352 5.090828 6 7 0 2.125214 10.941056 5.939606 7 7 0 2.681766 12.650540 4.565860 8 7 0 -0.489282 7.380105 6.492276 9 7 0 3.766228 4.199914 11.972468 10 6 0 3.039706 11.827082 5.584909 11 6 0 1.460301 12.231192 4.281568 12 6 0 -0.109734 10.439015 5.114066 13 6 0 -0.053225 9.196318 4.182439 14 6 0 -1.352496 8.344415 4.379582 15 6 0 -1.369599 7.119270 3.455852 16 6 0 -1.475246 7.895610 5.810156 17 6 0 -2.183633 7.277661 8.054230 18 6 0 -0.864000 7.030442 7.772138 19 6 0 2.981158 4.681974 11.262304 20 6 0 0.123674 6.433769 8.681939 21 6 0 -0.110530 6.363075 10.063676 22 6 0 0.820066 5.787244 10.912893 23 6 0 2.016350 5.273835 10.389998 24 6 0 2.265924 5.345763 9.012359 25 6 0 1.325514 5.921001 8.171983 26 6 0 0.071676 9.646019 2.730612 27 6 0 1.188212 9.284999 1.974456 28 6 0 1.302803 9.709729 0.659453 29 6 0 0.338857 10.493384 0.044095 30 6 0 -0.779688 10.860658 0.785680 31 6 0 -0.892153 10.436131 2.099932 32 1 0 3.997081 11.884024 6.085694 33 1 0 0.802699 12.631591 3.522674 34 1 0 0.898811 7.980883 5.329979 35 1 0 -2.210898 8.979275 4.143881 36 1 0 -2.733827 7.070008 8.960800 37 1 0 -1.020605 6.776530 10.485658 38 1 0 0.630908 5.740029 11.979869 39 1 0 3.190883 4.948716 8.607947 40 1 0 1.514015 5.969829 7.105421 41 1 0 1.960927 8.672312 2.421532 42 1 0 0.461937 10.806432 -0.986569 43 1 0 -1.566283 11.471865 0.357104 44 1 0 -0.941657 11.087913 4.835976 45 1 0 -0.251922 10.115135 6.146430 46 1 0 -0.489814 6.497027 3.635496 47 1 0 -2.264903 6.519233 3.637490 48 1 0 -1.371352 7.427242 2.407450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927233 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639105 4.246559 4.795711 0.000000 5 N 5.446899 3.884525 5.610134 2.852282 0.000000 6 N 5.938293 5.186478 6.196127 3.086752 1.350499 7 N 7.632930 5.326731 5.677707 4.515310 2.192189 8 N 2.556056 5.270862 7.406261 2.760693 4.384774 9 N 9.349246 12.699555 13.141911 9.011525 10.178891 10 C 7.218605 5.845117 6.183599 4.073991 2.083184 11 C 6.596192 4.019171 5.280466 3.826634 1.345701 12 C 4.088683 3.015433 5.833647 2.422627 1.446290 13 C 4.036797 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715560 3.808708 5.597533 2.963480 5.059245 16 C 1.737249 4.233735 7.162075 2.932752 4.268476 17 C 1.714649 6.346254 9.526210 4.977266 5.927356 18 C 2.543235 6.358893 8.775636 4.072376 5.347424 19 C 8.188894 11.583016 12.242488 7.976891 9.179148 20 C 3.982879 7.642660 9.472172 4.749098 6.060096 21 C 4.699298 8.734379 10.829239 6.071727 7.053802 22 C 6.073852 9.959724 11.624690 6.958680 7.964581 23 C 6.764698 10.225751 11.204480 6.763510 8.011909 24 C 6.297185 9.316410 9.899026 5.607068 7.152112 25 C 4.981850 7.997056 8.962601 4.469191 6.128549 26 C 5.267914 2.374904 3.627062 2.359779 3.018340 27 C 6.424958 3.624395 2.348501 2.650282 3.666080 28 C 7.595377 4.078214 1.344813 4.035933 4.683778 29 C 7.843981 3.617370 2.352932 4.949672 5.156107 30 C 6.931671 2.343710 3.610207 4.799895 4.715284 31 C 5.611301 1.354449 4.068829 3.688062 3.682866 32 H 8.006216 6.920098 6.824037 4.796509 3.125377 33 H 6.777301 3.412988 5.101481 4.320137 2.136046 34 H 4.099657 4.781322 5.739719 0.977953 3.249233 35 H 2.845764 2.292923 6.231496 3.357343 4.114237 36 H 2.448641 7.257160 10.606047 6.041048 6.850881 37 H 4.423488 8.746131 11.360688 6.574298 7.303559 38 H 6.770155 10.822052 12.673468 7.979707 8.812351 39 H 7.122450 9.755203 9.735968 5.795256 7.480271 40 H 4.926377 7.377075 7.952782 3.622232 5.632589 41 H 6.561040 4.513747 2.589579 2.251080 3.782799 42 H 8.877445 4.504732 2.597744 5.994053 6.125551 43 H 7.374023 2.555508 4.510054 5.769469 5.444449 44 H 4.150902 2.316400 6.159086 3.361913 2.072228 45 H 3.497167 3.845950 6.772777 2.721315 2.044503 46 H 4.208569 4.651745 5.471380 2.630549 5.189758 47 H 3.463587 4.388966 6.572921 3.945718 5.962609 48 H 4.611344 3.467621 4.882064 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452123 6.445472 0.000000 9 N 9.194093 11.289242 7.632528 0.000000 10 C 1.321798 1.358184 5.749146 9.975091 0.000000 11 C 2.203554 1.322365 5.676367 11.356437 2.087228 12 C 2.434862 3.603310 3.376456 10.049236 3.473816 13 C 3.298082 4.422537 2.970543 10.011835 4.295819 14 C 4.612015 5.903615 2.477601 10.051375 5.733517 15 C 5.743587 6.945546 3.172201 10.364946 6.792521 16 C 4.717500 6.437265 1.305051 8.894117 5.990993 17 C 6.038067 8.044169 2.306734 7.760539 7.353778 18 C 5.252282 7.378223 1.378667 6.862484 6.559775 19 C 8.260741 10.412974 6.486681 1.163207 9.126270 20 C 5.642888 7.882524 2.462903 5.393134 6.868964 21 C 6.554724 8.806538 3.732654 4.832391 7.735549 22 C 7.280025 9.531820 4.877853 3.510297 8.354272 23 C 7.206610 9.422268 5.089872 2.592218 8.190310 24 C 6.385053 8.561778 4.252120 3.510859 7.372493 25 C 5.551934 7.754369 2.871216 4.833520 6.671821 26 C 4.023901 4.382676 4.427093 11.345558 4.659747 27 C 4.398057 4.502548 5.182017 11.509322 4.788067 28 C 5.483844 5.080346 6.531504 12.822279 5.635612 29 C 6.176450 5.530724 7.208146 13.915486 6.306660 30 C 5.916745 5.429097 6.690577 13.790398 6.209214 31 C 4.909434 4.874146 5.366030 12.572107 5.435008 32 H 2.101052 2.151162 6.370091 9.682611 1.081941 33 H 3.232416 2.149299 6.169753 12.299378 3.147101 34 H 3.261646 5.056531 1.907530 8.163362 4.409271 35 H 5.086755 6.131428 3.322087 10.947836 6.144543 36 H 6.908176 8.932327 3.350784 7.717403 8.207318 37 H 6.921419 9.124448 4.073537 5.635897 8.124749 38 H 8.109772 10.340634 5.835953 3.493170 9.151505 39 H 6.645587 8.712966 4.891966 3.494528 7.514888 40 H 5.142546 7.241886 2.525475 5.647408 6.240761 41 H 4.189396 4.576467 4.923848 10.699619 4.596008 42 H 7.124361 6.257623 8.281163 14.916470 7.132387 43 H 6.713661 6.094983 7.452702 14.704885 6.976479 44 H 3.262708 3.955245 4.086051 10.978990 4.118073 45 H 2.525014 4.187243 2.767009 9.223778 3.752450 46 H 5.647715 6.984999 2.990153 9.638243 6.683353 47 H 6.642694 7.932485 3.470408 10.546358 7.752714 48 H 6.086788 6.954807 4.179243 11.326957 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392793 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901007 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969524 2.522588 1.504339 2.481252 17 C 7.214478 4.789549 4.817743 3.915583 4.672560 18 C 6.680886 4.387782 4.270166 3.670775 4.346704 19 C 10.393958 8.972066 8.928117 8.919971 9.263378 20 C 7.399996 5.369003 5.282847 4.933550 5.478298 21 C 8.386601 6.411859 6.528362 6.146309 6.769078 22 C 9.268702 7.491989 7.594962 7.344610 7.885200 23 C 9.275069 7.683409 7.629076 7.543386 7.934271 24 C 8.392767 6.839712 6.597981 6.599052 6.872926 25 C 7.414310 5.641210 5.342760 5.237077 5.562497 26 C 3.319166 2.518453 1.525002 2.538019 2.997950 27 C 3.751912 3.587975 2.534604 3.622779 3.664330 28 C 4.416140 4.729767 3.809702 4.770121 4.655326 29 C 4.715272 5.090069 4.354538 5.125933 5.093482 30 C 4.372316 4.400176 3.851719 4.424445 4.634199 31 C 3.676386 3.114031 2.564716 3.127938 3.614975 32 H 3.132196 4.460723 5.220261 6.637592 7.643311 33 H 1.081055 2.858750 3.601249 4.874324 5.925287 34 H 4.413566 2.665745 1.923670 2.470585 3.066009 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131650 5.747471 5.877036 4.951741 5.671683 37 H 8.625483 6.564867 6.820687 6.312890 7.046803 38 H 10.103807 8.352740 8.556512 8.275329 8.863588 39 H 8.645631 7.296895 6.939128 7.074754 7.214803 40 H 6.868893 5.155160 4.627127 4.613647 4.791221 41 H 4.046725 3.828658 2.726203 3.862674 3.817612 42 H 5.547968 6.138367 5.438428 6.176510 6.056797 43 H 5.013802 5.081043 4.701132 5.099703 5.346588 44 H 2.717326 1.091099 2.189647 2.811381 4.223506 45 H 3.299563 1.091280 2.177376 2.732849 4.178949 46 H 6.091059 4.227280 2.788535 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882900 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722663 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452352 2.424894 23 C 6.327708 5.206821 4.270278 1.429011 2.800917 24 C 5.545464 4.944572 3.764667 2.452433 2.425319 25 C 4.161918 3.764107 2.486908 3.718390 1.402643 26 C 3.865293 6.247915 5.756189 10.290607 6.763101 27 C 4.872064 7.236186 6.550398 10.519820 7.365669 28 C 6.126853 8.529532 7.903410 11.853929 8.745430 29 C 6.579276 8.992558 8.553449 12.907457 9.546682 30 C 5.875429 8.224399 7.967951 12.731054 9.097489 31 C 4.534314 6.862763 6.616149 11.491819 7.770046 32 H 6.777148 7.955812 7.073292 8.927425 7.172800 33 H 5.731590 7.623499 7.225558 11.306810 8.092718 34 H 2.423631 4.173431 3.158319 7.100102 3.772272 35 H 2.119431 4.264629 4.333166 9.802866 5.702963 36 H 3.491733 1.080602 2.216018 6.607623 2.940726 37 H 4.829012 2.741461 2.729869 4.583061 2.163391 38 H 6.866423 5.069181 4.648109 2.675454 3.408064 39 H 6.187454 5.883538 4.634031 2.675956 3.408612 40 H 3.784445 4.035252 2.687818 4.592467 2.152602 41 H 4.888080 7.130899 6.269365 9.753098 6.897773 42 H 7.643366 10.059190 9.629702 13.924451 10.616716 43 H 6.521784 8.787389 8.671918 13.627370 9.876297 44 H 3.380021 5.139813 5.009006 9.885455 6.130857 45 H 2.556539 3.927145 3.540182 8.132908 4.485792 46 H 2.766994 4.796209 4.187643 8.573812 5.083990 47 H 2.690437 4.482121 4.395359 9.435808 5.582031 48 H 3.436360 5.706864 5.403215 10.241546 6.526201 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036464 9.077442 9.031275 7.922579 6.712405 27 C 8.698267 9.605492 9.359305 8.137021 7.052990 28 C 10.081519 10.988719 10.717733 9.473270 8.413863 29 C 10.846816 11.853695 11.708774 10.518619 9.377780 30 C 10.332339 11.439370 11.457457 10.361856 9.131788 31 C 8.978972 10.110001 10.189891 9.146963 7.885065 32 H 7.948440 8.400358 8.132954 7.369609 6.859120 33 H 9.105657 10.072771 10.137537 9.239099 8.180552 34 H 5.103329 5.998932 5.846434 4.729987 3.535842 35 H 6.804412 8.074362 8.403207 7.546285 6.171293 36 H 2.932197 4.252800 5.275701 5.288968 4.291934 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874948 39 H 3.875421 3.411258 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247780 9.040376 8.663092 7.389043 6.406337 42 H 11.923886 12.919663 12.745670 11.534810 10.415963 43 H 11.065103 12.224330 12.325169 11.275121 10.012338 44 H 7.095330 8.254070 8.567407 7.791215 6.554844 45 H 5.426119 6.526788 6.825768 6.107372 4.917512 46 H 6.440753 7.428330 7.307554 6.150622 4.920054 47 H 6.779497 7.936267 8.091756 7.127036 5.814689 48 H 7.831981 8.935013 8.935030 7.822222 6.540007 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627970 5.616668 6.436675 7.198431 7.207978 33 H 3.174177 3.707462 4.121337 4.109452 3.623712 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766228 4.043985 5.002089 5.059844 4.106760 36 H 7.302185 8.312495 9.600774 10.033370 9.220643 37 H 8.340730 9.143951 10.514570 11.166440 10.527474 38 H 10.055757 10.629472 12.015064 12.850774 12.390338 39 H 8.144764 8.174182 9.455721 10.593252 10.578486 40 H 5.893527 6.117459 7.455332 8.467933 8.313868 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745626 3.996891 4.937645 4.995529 4.059899 45 H 3.463033 4.490933 5.717381 6.142523 5.438013 46 H 3.324189 3.653439 4.731994 5.436518 5.219842 47 H 4.007346 4.726431 5.637064 5.957007 5.402467 48 H 2.666409 3.192196 3.926366 4.232197 3.842987 31 32 33 34 35 31 C 0.000000 32 H 6.472040 0.000000 33 H 3.117172 4.163172 0.000000 34 H 4.434974 5.040327 4.990458 0.000000 35 H 2.835356 7.123708 4.775676 3.474752 0.000000 36 H 7.860919 8.760486 8.544672 5.216187 5.207827 37 H 9.150386 8.403771 9.278433 5.631665 6.818139 38 H 11.044738 9.155387 10.910879 7.022409 8.942666 39 H 9.441248 7.423626 9.517878 5.019234 8.084091 40 H 7.126880 6.494857 7.597441 2.752273 5.630493 41 H 3.369651 5.280824 4.269648 3.172574 4.523807 42 H 3.390748 7.979684 4.876536 6.933496 6.066636 43 H 2.136503 7.996102 4.120422 6.556914 4.579106 44 H 2.813042 5.156232 2.674039 3.644859 2.556623 45 H 4.109389 4.602900 3.785350 2.558478 3.022908 46 H 4.246925 7.426671 6.270262 2.646012 3.063027 47 H 4.426129 8.601578 6.839904 3.874278 2.512200 48 H 3.062289 7.887488 5.749389 3.741836 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312239 0.000000 38 H 4.712225 2.456521 0.000000 39 H 6.302902 4.960175 4.306913 0.000000 40 H 4.764135 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804184 10.086081 7.324596 5.426045 42 H 11.096122 12.249491 13.922123 11.567832 9.485774 43 H 9.734633 11.177277 13.144210 11.543766 9.235822 44 H 6.030721 7.107261 9.061348 8.306347 6.113549 45 H 4.832528 5.528657 7.345063 6.678612 4.606707 46 H 5.807130 6.876378 8.453261 6.377309 4.041491 47 H 5.372231 6.965047 8.864997 7.545700 5.158354 48 H 6.703010 8.111960 9.924058 8.087228 5.702660 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482150 5.995944 4.538488 0.000000 45 H 4.566542 7.201887 6.089709 1.771813 0.000000 46 H 3.494525 6.390640 6.054391 4.766712 4.410452 47 H 4.896115 6.870055 5.981434 4.905118 4.824664 48 H 3.557314 5.128278 4.538821 4.413943 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722071 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1691648543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000023 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 3.11D-15 for 2752. 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 3.11D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3119 1485. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000046 0.000000660 0.000000412 2 9 0.000000374 0.000001074 0.000000643 3 9 -0.000000386 0.000000325 -0.000000144 4 8 -0.000000088 -0.000000089 -0.000000162 5 7 0.000000669 -0.000000257 0.000000507 6 7 0.000000610 -0.000000466 0.000000123 7 7 0.000001302 -0.000000469 0.000000409 8 7 -0.000000153 0.000000070 -0.000000189 9 7 -0.000000416 -0.000002060 -0.000001144 10 6 0.000000882 -0.000000771 0.000000182 11 6 0.000000766 -0.000000269 0.000000546 12 6 0.000000629 0.000000228 0.000000315 13 6 -0.000000017 0.000000403 0.000000178 14 6 -0.000000192 0.000000541 0.000000144 15 6 -0.000000668 0.000000882 -0.000000008 16 6 -0.000000160 0.000000460 0.000000179 17 6 -0.000000101 0.000000321 0.000000045 18 6 -0.000000149 -0.000000041 -0.000000078 19 6 -0.000000476 -0.000001613 -0.000001072 20 6 -0.000000176 -0.000000477 -0.000000409 21 6 -0.000000041 -0.000000670 -0.000000260 22 6 -0.000000022 -0.000001110 -0.000000538 23 6 -0.000000255 -0.000001339 -0.000000708 24 6 -0.000000454 -0.000001125 -0.000000647 25 6 -0.000000387 -0.000000711 -0.000000563 26 6 -0.000000012 0.000000514 0.000000205 27 6 -0.000000196 0.000000315 0.000000048 28 6 -0.000000345 0.000000590 0.000000068 29 6 -0.000000066 0.000000889 0.000000318 30 6 0.000000072 0.000001079 0.000000608 31 6 0.000000043 0.000000949 0.000000435 32 1 0.000001013 -0.000001125 0.000000115 33 1 0.000000891 0.000000254 0.000000585 34 1 -0.000000168 -0.000000160 -0.000000094 35 1 -0.000000018 0.000000957 0.000000389 36 1 -0.000000012 0.000000262 0.000000119 37 1 0.000000108 -0.000000499 -0.000000117 38 1 -0.000000004 -0.000001190 -0.000000526 39 1 -0.000000622 -0.000001295 -0.000000949 40 1 -0.000000489 -0.000000595 -0.000000569 41 1 -0.000000340 0.000000051 -0.000000157 42 1 -0.000000149 0.000001047 0.000000368 43 1 0.000000206 0.000001388 0.000000719 44 1 0.000000644 0.000000465 0.000000623 45 1 0.000000520 0.000000061 0.000000307 46 1 -0.000000768 0.000000539 -0.000000231 47 1 -0.000000772 0.000001024 -0.000000031 48 1 -0.000000676 0.000000981 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002060 RMS 0.000000606 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 0.000000047 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= -1.82D-12 DEPred=-1.84D-11 R= 9.87D-02 Trust test= 9.87D-02 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00191 0.00256 0.00307 0.00400 0.00500 Eigenvalues --- 0.00796 0.00942 0.01204 0.01424 0.01625 Eigenvalues --- 0.01798 0.01920 0.02041 0.02068 0.02080 Eigenvalues --- 0.02128 0.02140 0.02165 0.02175 0.02185 Eigenvalues --- 0.02193 0.02202 0.02208 0.02228 0.02232 Eigenvalues --- 0.02238 0.02253 0.02267 0.02300 0.02397 Eigenvalues --- 0.02484 0.02495 0.03109 0.04625 0.04634 Eigenvalues --- 0.04883 0.05104 0.05450 0.05539 0.05580 Eigenvalues --- 0.05758 0.06009 0.06557 0.06723 0.07114 Eigenvalues --- 0.07415 0.08532 0.08570 0.09855 0.12604 Eigenvalues --- 0.14996 0.15538 0.15814 0.15873 0.15954 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16020 0.16111 0.16184 0.16882 0.18439 Eigenvalues --- 0.18872 0.19298 0.20680 0.22005 0.22079 Eigenvalues --- 0.22303 0.22955 0.23007 0.23363 0.23851 Eigenvalues --- 0.23980 0.24590 0.24755 0.24842 0.24973 Eigenvalues --- 0.25077 0.25124 0.25815 0.26117 0.26619 Eigenvalues --- 0.27393 0.29287 0.29389 0.29487 0.31118 Eigenvalues --- 0.32429 0.33488 0.34424 0.34479 0.34520 Eigenvalues --- 0.34580 0.34689 0.34816 0.35295 0.35348 Eigenvalues --- 0.35414 0.35446 0.35473 0.35491 0.35600 Eigenvalues --- 0.35695 0.35962 0.36037 0.36365 0.36887 Eigenvalues --- 0.39717 0.40371 0.40966 0.41801 0.42334 Eigenvalues --- 0.42861 0.44158 0.45361 0.45682 0.46524 Eigenvalues --- 0.46704 0.46818 0.47501 0.47545 0.47885 Eigenvalues --- 0.47991 0.48368 0.49111 0.50757 0.51439 Eigenvalues --- 0.52239 0.53725 0.54107 0.56081 0.59242 Eigenvalues --- 0.63501 0.67536 1.25988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-4.71447108D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91392719D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 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1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 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2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 -0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 -0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 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0.00000 0.00000 0.00000 0.01324 D103 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000034 0.000004 NO Predicted change in Energy=-2.052212D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979385 6.699118 2 9 0 -1.993587 10.817065 2.790059 3 9 0 2.391069 9.345635 -0.041705 4 8 0 1.083792 8.428313 4.480284 5 7 0 1.110961 11.214344 5.090830 6 7 0 2.125211 10.941048 5.939625 7 7 0 2.681805 12.650500 4.565856 8 7 0 -0.489285 7.380115 6.492279 9 7 0 3.766242 4.199943 11.972470 10 6 0 3.039721 11.827055 5.584924 11 6 0 1.460338 12.231164 4.281556 12 6 0 -0.109731 10.439021 5.114064 13 6 0 -0.053230 9.196322 4.182438 14 6 0 -1.352503 8.344424 4.379586 15 6 0 -1.369615 7.119281 3.455854 16 6 0 -1.475251 7.895616 5.810159 17 6 0 -2.183640 7.277649 8.054227 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981169 4.681997 11.262305 20 6 0 0.123672 6.433772 8.681939 21 6 0 -0.110555 6.363025 10.063670 22 6 0 0.820044 5.787200 10.912886 23 6 0 2.016357 5.273850 10.389999 24 6 0 2.265954 5.345831 9.012367 25 6 0 1.325541 5.921062 8.171991 26 6 0 0.071670 9.646019 2.730611 27 6 0 1.188202 9.284992 1.974452 28 6 0 1.302791 9.709719 0.659448 29 6 0 0.338848 10.493379 0.044091 30 6 0 -0.779693 10.860660 0.785679 31 6 0 -0.892156 10.436136 2.099932 32 1 0 3.997091 11.883993 6.085720 33 1 0 0.802752 12.631560 3.522646 34 1 0 0.898806 7.980887 5.329979 35 1 0 -2.210903 8.979288 4.143889 36 1 0 -2.733836 7.069990 8.960794 37 1 0 -1.020654 6.776432 10.485648 38 1 0 0.630866 5.739943 11.979857 39 1 0 3.190936 4.948829 8.607961 40 1 0 1.514061 5.969929 7.105435 41 1 0 1.960914 8.672301 2.421527 42 1 0 0.461926 10.806424 -0.986574 43 1 0 -1.566286 11.471870 0.357104 44 1 0 -0.941647 11.087926 4.835971 45 1 0 -0.251925 10.115143 6.146428 46 1 0 -0.489831 6.497035 3.635493 47 1 0 -2.264920 6.519247 3.637495 48 1 0 -1.371372 7.427253 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927245 0.000000 3 F 8.717677 5.423025 0.000000 4 O 4.639108 4.246559 4.795710 0.000000 5 N 5.446915 3.884533 5.610139 2.852275 0.000000 6 N 5.938296 5.186486 6.196155 3.086757 1.350499 7 N 7.632948 5.326747 5.677700 4.515289 2.192189 8 N 2.556056 5.270862 7.406258 2.760691 4.384764 9 N 9.349248 12.699551 13.141904 9.011520 10.178866 10 C 7.218613 5.845129 6.183619 4.073983 2.083185 11 C 6.596215 4.019184 5.280447 3.826612 1.345701 12 C 4.088702 3.015432 5.833648 2.422627 1.446290 13 C 4.036804 2.886263 4.882651 1.404054 2.500585 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715550 3.808705 5.597528 2.963482 5.059243 16 C 1.737248 4.233739 7.162074 2.932752 4.268475 17 C 1.714648 6.346263 9.526208 4.977269 5.927368 18 C 2.543235 6.358898 8.775635 4.072377 5.347424 19 C 8.188895 11.583013 12.242482 7.976887 9.179125 20 C 3.982879 7.642662 9.472169 4.749097 6.060088 21 C 4.699297 8.734397 10.829251 6.071744 7.053832 22 C 6.073851 9.959738 11.624700 6.958693 7.964601 23 C 6.764699 10.225750 11.204476 6.763508 8.011891 24 C 6.297188 9.316395 9.899005 5.607047 7.152057 25 C 4.981853 7.997040 8.962581 4.469167 6.128494 26 C 5.267919 2.374904 3.627062 2.359779 3.018344 27 C 6.424960 3.624395 2.348501 2.650282 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683785 29 C 7.843985 3.617370 2.352932 4.949672 5.156115 30 C 6.931677 2.343710 3.610208 4.799895 4.715293 31 C 5.611309 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920111 6.824068 4.796504 3.125377 33 H 6.777332 3.413002 5.101437 4.320109 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249223 35 H 2.845766 2.292925 6.231497 3.357343 4.114238 36 H 2.448639 7.257170 10.606046 6.041051 6.850895 37 H 4.423486 8.746165 11.360714 6.574328 7.303623 38 H 6.770152 10.822075 12.673487 7.979728 8.812392 39 H 7.122453 9.755176 9.735934 5.795220 7.480186 40 H 4.926383 7.377045 7.952744 3.622181 5.632496 41 H 6.561039 4.513746 2.589579 2.251079 3.782801 42 H 8.877448 4.504732 2.597744 5.994053 6.125559 43 H 7.374030 2.555509 4.510054 5.769469 5.444458 44 H 4.150931 2.316398 6.159083 3.361913 2.072229 45 H 3.497183 3.845945 6.772780 2.721318 2.044502 46 H 4.208559 4.651742 5.471371 2.630551 5.189754 47 H 3.463570 4.388965 6.572916 3.945720 5.962608 48 H 4.611335 3.467616 4.882061 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452107 6.445454 0.000000 9 N 9.194058 11.289192 7.632529 0.000000 10 C 1.321798 1.358184 5.749126 9.975040 0.000000 11 C 2.203554 1.322366 5.676355 11.356402 2.087228 12 C 2.434861 3.603310 3.376455 10.049229 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295820 14 C 4.612014 5.903611 2.477602 10.051376 5.733514 15 C 5.743591 6.945538 3.172206 10.364955 6.792519 16 C 4.717493 6.437261 1.305051 8.894117 5.990986 17 C 6.038065 8.044179 2.306734 7.760541 7.353778 18 C 5.252271 7.378216 1.378668 6.862484 6.559762 19 C 8.260708 10.412929 6.486681 1.163207 9.126223 20 C 5.642870 7.882505 2.462903 5.393135 6.868940 21 C 6.554746 8.806565 3.732658 4.832391 7.735569 22 C 7.280037 9.531833 4.877857 3.510297 8.354281 23 C 7.206581 9.422230 5.089873 2.592218 8.190269 24 C 6.384983 8.561693 4.252117 3.510859 7.372405 25 C 5.551864 7.754290 2.871212 4.833520 6.671738 26 C 4.023917 4.382674 4.427092 11.345553 4.659758 27 C 4.398080 4.502540 5.182015 11.509317 4.788080 28 C 5.483869 5.080344 6.531502 12.822273 5.635632 29 C 6.176474 5.530730 7.208145 13.915480 6.306682 30 C 5.916764 5.429110 6.690576 13.790394 6.209234 31 C 4.909449 4.874155 5.366030 12.572103 5.435024 32 H 2.101052 2.151162 6.370068 9.682548 1.081941 33 H 3.232416 2.149299 6.169745 12.299348 3.147101 34 H 3.261640 5.056507 1.907528 8.163358 4.409255 35 H 5.086753 6.131431 3.322087 10.947835 6.144543 36 H 6.908176 8.932343 3.350784 7.717407 8.207322 37 H 6.921475 9.124518 4.073546 5.635895 8.124810 38 H 8.109806 10.340675 5.835958 3.493170 9.151540 39 H 6.645485 8.712839 4.891961 3.494529 7.514760 40 H 5.142436 7.241762 2.525466 5.647407 6.240635 41 H 4.189418 4.576450 4.923845 10.699613 4.596018 42 H 7.124386 6.257631 8.281162 14.916464 7.132411 43 H 6.713677 6.095001 7.452702 14.704880 6.976500 44 H 3.262705 3.955250 4.086056 10.978987 4.118074 45 H 2.525007 4.187244 2.767008 9.223775 3.752447 46 H 5.647719 6.984983 2.990160 9.638256 6.683348 47 H 6.642694 7.932479 3.470413 10.546369 7.752711 48 H 6.086797 6.954801 4.179248 11.326967 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392783 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900997 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214495 4.789565 4.817749 3.915583 4.672553 18 C 6.680886 4.387790 4.270168 3.670775 4.346705 19 C 10.393926 8.972060 8.928114 8.919972 9.263387 20 C 7.399986 5.369006 5.282848 4.933551 5.478302 21 C 8.386633 6.411891 6.528380 6.146315 6.769075 22 C 9.268721 7.492013 7.594975 7.344615 7.885199 23 C 9.275044 7.683406 7.629074 7.543388 7.934278 24 C 8.392700 6.839681 6.597963 6.599050 6.872941 25 C 7.414246 5.641177 5.342740 5.237074 5.562511 26 C 3.319157 2.518453 1.525002 2.538018 2.997947 27 C 3.751895 3.587976 2.534604 3.622777 3.664326 28 C 4.416126 4.729768 3.809702 4.770120 4.655321 29 C 4.715267 5.090069 4.354538 5.125933 5.093477 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114030 2.564716 3.127938 3.614971 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601234 4.874320 5.925273 34 H 4.413544 2.665744 1.923669 2.470586 3.066013 35 H 4.906288 2.736235 2.168904 1.093369 2.154248 36 H 8.131672 5.747489 5.877042 4.951740 5.671674 37 H 8.625554 6.564926 6.820720 6.312901 7.046794 38 H 10.103851 8.352780 8.556534 8.275336 8.863583 39 H 8.645528 7.296844 6.939096 7.074748 7.214824 40 H 6.868788 5.155099 4.627086 4.613639 4.791245 41 H 4.046701 3.828659 2.726203 3.862672 3.817608 42 H 5.547963 6.138367 5.438428 6.176509 6.056793 43 H 5.013811 5.081042 4.701132 5.099704 5.346585 44 H 2.717333 1.091099 2.189648 2.811386 4.223509 45 H 3.299566 1.091280 2.177376 2.732846 4.178948 46 H 6.091042 4.227281 2.788534 2.170420 1.092464 47 H 6.849698 4.710597 3.515007 2.171285 1.092981 48 H 5.882891 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699282 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028544 2.502848 3.717706 1.403228 22 C 5.979266 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764113 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236187 6.550398 10.519815 7.365667 28 C 6.126852 8.529533 7.903410 11.853924 8.745428 29 C 6.579276 8.992561 8.553449 12.907453 9.546681 30 C 5.875431 8.224404 7.967954 12.731050 9.097490 31 C 4.534316 6.862769 6.616152 11.491816 7.770047 32 H 6.777138 7.955806 7.073274 8.927366 7.172769 33 H 5.731594 7.623524 7.225564 11.306784 8.092714 34 H 2.423631 4.173433 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216019 6.607627 2.940729 37 H 4.829019 2.741452 2.729871 4.583060 2.163392 38 H 6.866427 5.069176 4.648109 2.675454 3.408065 39 H 6.187450 5.883544 4.634032 2.675957 3.408612 40 H 3.784441 4.035261 2.687820 4.592466 2.152603 41 H 4.888077 7.130897 6.269363 9.753092 6.897770 42 H 7.643366 10.059193 9.629702 13.924447 10.616715 43 H 6.521786 8.787396 8.671921 13.627367 9.876298 44 H 3.380033 5.139838 5.009020 9.885453 6.130866 45 H 2.556542 3.927161 3.540192 8.132907 4.485798 46 H 2.766994 4.796202 4.187644 8.573824 5.083995 47 H 2.690435 4.482109 4.395357 9.435818 5.582033 48 H 3.436360 5.706858 5.403215 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036480 9.077455 9.031273 7.922561 6.712386 27 C 8.698282 9.605503 9.359301 8.137001 7.052969 28 C 10.081533 10.988731 10.717730 9.473250 8.413843 29 C 10.846831 11.853707 11.708771 10.518601 9.377761 30 C 10.332356 11.439383 11.457455 10.361839 9.131771 31 C 8.978989 10.110014 10.189889 9.146946 7.885047 32 H 7.948454 8.400359 8.132902 7.369509 6.859027 33 H 9.105693 10.072795 10.137517 9.239039 8.180495 34 H 5.103343 5.998943 5.846432 4.729968 3.535819 35 H 6.804418 8.074366 8.403206 7.546280 6.171287 36 H 2.932190 4.252796 5.275706 5.288978 4.291944 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247793 9.040386 8.663088 7.389021 6.406314 42 H 11.923901 12.919675 12.745667 11.534791 10.415945 43 H 11.065119 12.224344 12.325167 11.275105 10.012322 44 H 7.095368 8.254099 8.567408 7.791191 6.554820 45 H 5.426156 6.526817 6.825768 6.107345 4.917482 46 H 6.440750 7.428330 7.307565 6.150642 4.920074 47 H 6.779485 7.936259 8.091764 7.127059 5.814713 48 H 7.831980 8.935015 8.935038 7.822235 6.540020 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446002 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627985 5.616688 6.436703 7.198460 7.208003 33 H 3.174154 3.707424 4.121298 4.109425 3.623701 34 H 3.195862 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302190 8.312496 9.600775 10.033373 9.220648 37 H 8.340762 9.143980 10.514598 11.166470 10.527505 38 H 10.055779 10.629493 12.015085 12.850795 12.390360 39 H 8.144732 8.174148 9.455687 10.593220 10.578456 40 H 5.893490 6.117419 7.455294 8.467898 8.313836 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745624 3.996888 4.937641 4.995525 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324184 3.653431 4.731985 5.436510 5.219835 47 H 4.007343 4.726427 5.637060 5.957003 5.402464 48 H 2.666406 3.192193 3.926362 4.232192 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472058 0.000000 33 H 3.117165 4.163173 0.000000 34 H 4.434974 5.040313 4.990435 0.000000 35 H 2.835358 7.123707 4.775682 3.474752 0.000000 36 H 7.860925 8.760482 8.544704 5.216190 5.207826 37 H 9.150419 8.403827 9.278508 5.631692 6.818150 38 H 11.044760 9.155416 10.910927 7.022428 8.942673 39 H 9.441219 7.423482 9.517783 5.019203 8.084083 40 H 7.126846 6.494721 7.597345 2.752223 5.630484 41 H 3.369651 5.280842 4.269606 3.172574 4.523807 42 H 3.390748 7.979717 4.876510 6.933496 6.066637 43 H 2.136503 7.996127 4.120422 6.556914 4.579108 44 H 2.813039 5.156231 2.674051 3.644860 2.556627 45 H 4.109387 4.602895 3.785356 2.558480 3.022900 46 H 4.246920 7.426668 6.270239 2.646018 3.063027 47 H 4.426127 8.601575 6.839896 3.874281 2.512201 48 H 3.062285 7.887495 5.749372 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312217 0.000000 38 H 4.712216 2.456520 0.000000 39 H 6.302915 4.960174 4.306913 0.000000 40 H 4.764150 4.301287 4.959125 2.472274 0.000000 41 H 8.207929 8.804210 10.086100 7.324559 5.426001 42 H 11.096124 12.249520 13.922144 11.567800 9.485740 43 H 9.734639 11.177309 13.144232 11.543737 9.235792 44 H 6.030748 7.107325 9.061392 8.306303 6.113499 45 H 4.832546 5.528722 7.345106 6.678565 4.606648 46 H 5.807122 6.876369 8.453257 6.377336 4.041524 47 H 5.372217 6.965022 8.864981 7.545734 5.158397 48 H 6.703002 8.111955 9.924057 8.087246 5.702680 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482148 5.995939 4.538484 0.000000 45 H 4.566546 7.201886 6.089706 1.771813 0.000000 46 H 3.494517 6.390632 6.054385 4.766715 4.410454 47 H 4.896111 6.870051 5.981433 4.905123 4.824662 48 H 3.557312 5.128273 4.538815 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293475 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695320931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000024 -0.000010 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3327. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3327. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2976 2767. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000090 0.000000728 0.000000282 2 9 0.000000291 0.000001097 0.000000662 3 9 -0.000000452 0.000000366 -0.000000124 4 8 -0.000000153 -0.000000020 -0.000000254 5 7 0.000000771 0.000000016 0.000000228 6 7 0.000000865 -0.000000653 0.000000284 7 7 0.000000823 -0.000000470 0.000000227 8 7 -0.000000347 0.000000091 -0.000000060 9 7 -0.000000455 -0.000002032 -0.000001180 10 6 0.000000879 -0.000000940 0.000000355 11 6 0.000000909 -0.000000055 0.000000535 12 6 0.000000492 0.000000039 0.000000366 13 6 0.000000126 0.000000457 0.000000134 14 6 -0.000000192 0.000000597 0.000000201 15 6 -0.000000601 0.000000780 -0.000000016 16 6 0.000000012 0.000000418 0.000000078 17 6 0.000000031 0.000000301 0.000000057 18 6 -0.000000093 -0.000000133 -0.000000028 19 6 -0.000000240 -0.000001791 -0.000000855 20 6 -0.000000203 -0.000000463 -0.000000281 21 6 -0.000000035 -0.000000634 -0.000000409 22 6 -0.000000070 -0.000001035 -0.000000547 23 6 -0.000000416 -0.000001242 -0.000000758 24 6 -0.000000511 -0.000001121 -0.000000862 25 6 -0.000000386 -0.000000756 -0.000000509 26 6 0.000000015 0.000000512 0.000000244 27 6 -0.000000199 0.000000355 0.000000002 28 6 -0.000000261 0.000000498 0.000000156 29 6 -0.000000099 0.000000927 0.000000301 30 6 0.000000095 0.000001099 0.000000488 31 6 0.000000117 0.000000919 0.000000496 32 1 0.000001043 -0.000001105 0.000000120 33 1 0.000000952 0.000000170 0.000000682 34 1 -0.000000212 -0.000000166 -0.000000030 35 1 -0.000000045 0.000000955 0.000000380 36 1 0.000000052 0.000000251 0.000000158 37 1 0.000000119 -0.000000440 -0.000000127 38 1 0.000000031 -0.000001176 -0.000000494 39 1 -0.000000612 -0.000001344 -0.000000930 40 1 -0.000000531 -0.000000617 -0.000000579 41 1 -0.000000334 0.000000071 -0.000000183 42 1 -0.000000145 0.000001041 0.000000374 43 1 0.000000191 0.000001389 0.000000729 44 1 0.000000637 0.000000467 0.000000538 45 1 0.000000520 0.000000074 0.000000385 46 1 -0.000000808 0.000000552 -0.000000249 47 1 -0.000000799 0.000001021 -0.000000020 48 1 -0.000000681 0.000000999 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 RMS 0.000000607 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 0.000000041 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= -1.68D-11 DEPred=-2.05D-11 R= 8.20D-01 Trust test= 8.20D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00190 0.00263 0.00303 0.00398 0.00475 Eigenvalues --- 0.00801 0.00946 0.01220 0.01417 0.01627 Eigenvalues --- 0.01797 0.01920 0.02042 0.02068 0.02081 Eigenvalues --- 0.02128 0.02141 0.02165 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02228 0.02232 Eigenvalues --- 0.02239 0.02254 0.02267 0.02300 0.02400 Eigenvalues --- 0.02485 0.02496 0.03113 0.04633 0.04635 Eigenvalues --- 0.04908 0.05107 0.05444 0.05539 0.05582 Eigenvalues --- 0.05735 0.06019 0.06575 0.06722 0.07114 Eigenvalues --- 0.07414 0.08541 0.08566 0.09869 0.12609 Eigenvalues --- 0.15018 0.15550 0.15827 0.15878 0.15955 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16020 0.16111 0.16183 0.16873 0.18479 Eigenvalues --- 0.18915 0.19291 0.20767 0.22011 0.22134 Eigenvalues --- 0.22329 0.22960 0.23038 0.23352 0.23847 Eigenvalues --- 0.23979 0.24592 0.24765 0.24848 0.24970 Eigenvalues --- 0.25078 0.25121 0.25812 0.26116 0.26626 Eigenvalues --- 0.27404 0.29286 0.29377 0.29487 0.31112 Eigenvalues --- 0.32450 0.33477 0.34441 0.34487 0.34522 Eigenvalues --- 0.34591 0.34689 0.34818 0.35302 0.35353 Eigenvalues --- 0.35415 0.35445 0.35473 0.35491 0.35606 Eigenvalues --- 0.35698 0.35961 0.36028 0.36372 0.36896 Eigenvalues --- 0.39721 0.40396 0.41008 0.41802 0.42337 Eigenvalues --- 0.42882 0.44189 0.45364 0.45728 0.46524 Eigenvalues --- 0.46733 0.46820 0.47507 0.47542 0.47905 Eigenvalues --- 0.47996 0.48356 0.49128 0.50789 0.51489 Eigenvalues --- 0.52294 0.53739 0.54112 0.56064 0.59261 Eigenvalues --- 0.63494 0.67574 1.26021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.61153691D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89858488D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 -0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 -0.00000 0.00000 0.00000 0.00000 2.14388 A41 2.15705 0.00000 0.00000 -0.00000 -0.00000 2.15705 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 0.00000 -0.00000 -0.00000 2.24930 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11524 -0.00000 0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07542 0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 0.00000 0.00000 -0.00000 -0.00000 2.09545 A59 2.09359 -0.00000 0.00000 0.00000 0.00000 2.09359 A60 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A66 2.10009 0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 A73 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A74 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A75 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 A76 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A77 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11911 0.00000 0.00000 0.00000 0.00000 2.11911 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08132 A81 2.08307 0.00000 0.00000 0.00000 0.00000 2.08307 A82 2.05228 -0.00000 0.00000 -0.00000 -0.00000 2.05228 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14198 0.00000 0.00000 0.00000 0.00000 3.14198 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11675 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11245 -0.00000 0.00000 0.00000 0.00000 -3.11245 D5 1.28153 -0.00000 0.00000 -0.00000 -0.00000 1.28153 D6 -0.82131 0.00000 0.00000 0.00000 0.00000 -0.82131 D7 -2.92051 -0.00000 0.00000 0.00000 0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11642 0.00000 0.00000 0.00000 0.00000 3.11642 D10 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D11 -3.13235 0.00000 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D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11695 -0.00000 0.00000 0.00000 0.00000 -3.11695 D88 0.01525 0.00000 0.00000 0.00000 0.00000 0.01525 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D94 0.00358 0.00000 0.00000 -0.00000 -0.00000 0.00358 D95 -0.00368 0.00000 0.00000 -0.00000 -0.00000 -0.00368 D96 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13291 0.00000 0.00000 -0.00000 -0.00000 -3.13291 D99 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D100 0.00489 0.00000 0.00000 -0.00000 -0.00000 0.00489 D101 -3.12897 0.00000 0.00000 -0.00000 -0.00000 -3.12897 D102 0.01324 -0.00000 0.00000 -0.00000 -0.00000 0.01324 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000024 0.000004 NO Predicted change in Energy=-1.008683D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979391 6.699118 2 9 0 -1.993587 10.817057 2.790058 3 9 0 2.391080 9.345647 -0.041700 4 8 0 1.083796 8.428312 4.480285 5 7 0 1.110953 11.214349 5.090829 6 7 0 2.125215 10.941052 5.939610 7 7 0 2.681777 12.650528 4.565858 8 7 0 -0.489283 7.380108 6.492277 9 7 0 3.766232 4.199923 11.972469 10 6 0 3.039711 11.827073 5.584911 11 6 0 1.460311 12.231184 4.281565 12 6 0 -0.109733 10.439017 5.114066 13 6 0 -0.053226 9.196319 4.182439 14 6 0 -1.352498 8.344418 4.379583 15 6 0 -1.369604 7.119273 3.455853 16 6 0 -1.475247 7.895612 5.810157 17 6 0 -2.183635 7.277657 8.054229 18 6 0 -0.864001 7.030442 7.772138 19 6 0 2.981161 4.681982 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110538 6.363059 10.063674 22 6 0 0.820059 5.787230 10.912891 23 6 0 2.016352 5.273840 10.389998 24 6 0 2.265933 5.345784 9.012362 25 6 0 1.325522 5.921020 8.171986 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188209 9.284997 1.974455 28 6 0 1.302799 9.709726 0.659452 29 6 0 0.338854 10.493383 0.044094 30 6 0 -0.779690 10.860658 0.785680 31 6 0 -0.892154 10.436133 2.099933 32 1 0 3.997086 11.884014 6.085698 33 1 0 0.802713 12.631583 3.522668 34 1 0 0.898810 7.980884 5.329979 35 1 0 -2.210899 8.979279 4.143884 36 1 0 -2.733830 7.070001 8.960798 37 1 0 -1.020621 6.776499 10.485654 38 1 0 0.630895 5.740002 11.979865 39 1 0 3.190900 4.948751 8.607952 40 1 0 1.514029 5.969860 7.105426 41 1 0 1.960923 8.672309 2.421530 42 1 0 0.461934 10.806430 -0.986570 43 1 0 -1.566284 11.471867 0.357105 44 1 0 -0.941654 11.087916 4.835975 45 1 0 -0.251922 10.115137 6.146430 46 1 0 -0.489820 6.497030 3.635495 47 1 0 -2.264909 6.519237 3.637491 48 1 0 -1.371359 7.427246 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927237 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795711 0.000000 5 N 5.446905 3.884528 5.610135 2.852281 0.000000 6 N 5.938296 5.186481 6.196133 3.086753 1.350499 7 N 7.632937 5.326735 5.677705 4.515305 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384771 9 N 9.349247 12.699554 13.141909 9.011524 10.178883 10 C 7.218609 5.845120 6.183603 4.073988 2.083184 11 C 6.596199 4.019174 5.280461 3.826629 1.345701 12 C 4.088690 3.015433 5.833647 2.422627 1.446290 13 C 4.036800 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715556 3.808706 5.597531 2.963480 5.059244 16 C 1.737249 4.233736 7.162075 2.932752 4.268476 17 C 1.714649 6.346257 9.526209 4.977267 5.927360 18 C 2.543235 6.358895 8.775636 4.072377 5.347424 19 C 8.188894 11.583015 12.242487 7.976890 9.179141 20 C 3.982879 7.642661 9.472172 4.749098 6.060093 21 C 4.699298 8.734384 10.829243 6.071733 7.053811 22 C 6.073852 9.959728 11.624693 6.958684 7.964587 23 C 6.764698 10.225750 11.204479 6.763510 8.011903 24 C 6.297186 9.316405 9.899020 5.607062 7.152095 25 C 4.981851 7.997051 8.962595 4.469183 6.128532 26 C 5.267916 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035933 4.683780 29 C 7.843983 3.617370 2.352932 4.949672 5.156109 30 C 6.931673 2.343710 3.610207 4.799895 4.715287 31 C 5.611304 1.354449 4.068829 3.688062 3.682868 32 H 8.006219 6.920101 6.824043 4.796507 3.125377 33 H 6.777310 3.412992 5.101471 4.320131 2.136046 34 H 4.099658 4.781322 5.739720 0.977953 3.249230 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257163 10.606047 6.041049 6.850886 37 H 4.423487 8.746141 11.360696 6.574307 7.303579 38 H 6.770154 10.822058 12.673474 7.979713 8.812364 39 H 7.122451 9.755194 9.735958 5.795245 7.480244 40 H 4.926379 7.377065 7.952770 3.622216 5.632561 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994053 6.125553 43 H 7.374025 2.555508 4.510054 5.769469 5.444452 44 H 4.150911 2.316399 6.159085 3.361913 2.072228 45 H 3.497173 3.845949 6.772778 2.721316 2.044502 46 H 4.208566 4.651744 5.471377 2.630549 5.189757 47 H 3.463581 4.388965 6.572920 3.945718 5.962609 48 H 4.611341 3.467619 4.882064 3.365496 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452119 6.445467 0.000000 9 N 9.194082 11.289228 7.632528 0.000000 10 C 1.321798 1.358184 5.749140 9.975076 0.000000 11 C 2.203554 1.322365 5.676363 11.356427 2.087228 12 C 2.434862 3.603310 3.376455 10.049233 3.473816 13 C 3.298083 4.422535 2.970543 10.011834 4.295819 14 C 4.612015 5.903614 2.477601 10.051376 5.733516 15 C 5.743588 6.945544 3.172203 10.364949 6.792520 16 C 4.717498 6.437264 1.305051 8.894117 5.990992 17 C 6.038068 8.044173 2.306734 7.760539 7.353779 18 C 5.252280 7.378221 1.378667 6.862484 6.559772 19 C 8.260731 10.412961 6.486681 1.163207 9.126257 20 C 5.642883 7.882519 2.462903 5.393134 6.868958 21 C 6.554732 8.806547 3.732655 4.832391 7.735557 22 C 7.280030 9.531825 4.877854 3.510297 8.354276 23 C 7.206601 9.422257 5.089872 2.592218 8.190299 24 C 6.385031 8.561753 4.252119 3.510859 7.372466 25 C 5.551912 7.754345 2.871215 4.833520 6.671796 26 C 4.023905 4.382675 4.427093 11.345556 4.659750 27 C 4.398062 4.502545 5.182017 11.509321 4.788069 28 C 5.483849 5.080345 6.531503 12.822278 5.635617 29 C 6.176456 5.530725 7.208145 13.915484 6.306665 30 C 5.916750 5.429100 6.690577 13.790397 6.209219 31 C 4.909438 4.874148 5.366030 12.572106 5.435012 32 H 2.101052 2.151162 6.370085 9.682593 1.081941 33 H 3.232416 2.149299 6.169751 12.299369 3.147101 34 H 3.261643 5.056524 1.907529 8.163360 4.409266 35 H 5.086754 6.131428 3.322087 10.947835 6.144543 36 H 6.908178 8.932333 3.350784 7.717404 8.207321 37 H 6.921438 9.124470 4.073540 5.635896 8.124770 38 H 8.109784 10.340648 5.835955 3.493170 9.151517 39 H 6.645555 8.712928 4.891965 3.494528 7.514849 40 H 5.142511 7.241848 2.525472 5.647407 6.240722 41 H 4.189400 4.576462 4.923848 10.699617 4.596010 42 H 7.124367 6.257625 8.281163 14.916468 7.132393 43 H 6.713665 6.094987 7.452702 14.704883 6.976484 44 H 3.262708 3.955246 4.086052 10.978988 4.118073 45 H 2.525012 4.187243 2.767008 9.223776 3.752450 46 H 5.647715 6.984994 2.990156 9.638248 6.683351 47 H 6.642694 7.932483 3.470410 10.546361 7.752713 48 H 6.086790 6.954805 4.179245 11.326961 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901004 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969526 2.522588 1.504339 2.481252 17 C 7.214483 4.789554 4.817745 3.915583 4.672558 18 C 6.680887 4.387784 4.270167 3.670775 4.346705 19 C 10.393948 8.972063 8.928116 8.919971 9.263381 20 C 7.399993 5.369003 5.282847 4.933551 5.478300 21 C 8.386611 6.411868 6.528367 6.146311 6.769078 22 C 9.268708 7.491996 7.594966 7.344612 7.885200 23 C 9.275062 7.683407 7.629076 7.543387 7.934273 24 C 8.392746 6.839701 6.597975 6.599052 6.872931 25 C 7.414291 5.641199 5.342754 5.237076 5.562502 26 C 3.319163 2.518453 1.525002 2.538019 2.997950 27 C 3.751908 3.587975 2.534604 3.622778 3.664329 28 C 4.416137 4.729767 3.809702 4.770121 4.655325 29 C 4.715271 5.090069 4.354538 5.125933 5.093481 30 C 4.372317 4.400176 3.851719 4.424445 4.634197 31 C 3.676387 3.114031 2.564716 3.127938 3.614973 32 H 3.132196 4.460723 5.220261 6.637591 7.643311 33 H 1.081055 2.858750 3.601245 4.874323 5.925284 34 H 4.413560 2.665744 1.923670 2.470586 3.066010 35 H 4.906285 2.736236 2.168904 1.093369 2.154248 36 H 8.131657 5.747477 5.877038 4.951741 5.671680 37 H 8.625505 6.564885 6.820697 6.312893 7.046800 38 H 10.103821 8.352752 8.556519 8.275331 8.863587 39 H 8.645600 7.296878 6.939118 7.074752 7.214810 40 H 6.868861 5.155141 4.627114 4.613645 4.791229 41 H 4.046719 3.828658 2.726203 3.862673 3.817611 42 H 5.547967 6.138367 5.438428 6.176510 6.056796 43 H 5.013804 5.081043 4.701132 5.099703 5.346587 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177376 2.732849 4.178949 46 H 6.091054 4.227280 2.788534 2.170420 1.092464 47 H 6.849703 4.710597 3.515007 2.171285 1.092981 48 H 5.882898 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424894 23 C 6.327709 5.206822 4.270279 1.429011 2.800917 24 C 5.545463 4.944573 3.764667 2.452433 2.425319 25 C 4.161917 3.764109 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756190 10.290605 6.763102 27 C 4.872064 7.236187 6.550398 10.519818 7.365669 28 C 6.126853 8.529532 7.903411 11.853928 8.745429 29 C 6.579276 8.992559 8.553449 12.907456 9.546682 30 C 5.875430 8.224401 7.967952 12.731053 9.097489 31 C 4.534315 6.862765 6.616149 11.491818 7.770046 32 H 6.777146 7.955812 7.073288 8.927408 7.172792 33 H 5.731591 7.623506 7.225560 11.306802 8.092716 34 H 2.423631 4.173432 3.158319 7.100101 3.772272 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829014 2.741458 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187453 5.883539 4.634031 2.675956 3.408612 40 H 3.784444 4.035255 2.687819 4.592466 2.152602 41 H 4.888079 7.130899 6.269364 9.753096 6.897772 42 H 7.643366 10.059191 9.629702 13.924450 10.616716 43 H 6.521784 8.787391 8.671919 13.627369 9.876297 44 H 3.380024 5.139820 5.009010 9.885453 6.130859 45 H 2.556540 3.927150 3.540185 8.132907 4.485793 46 H 2.766994 4.796207 4.187643 8.573817 5.083992 47 H 2.690436 4.482117 4.395358 9.435811 5.582032 48 H 3.436360 5.706862 5.403215 10.241550 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036469 9.077446 9.031275 7.922574 6.712399 27 C 8.698272 9.605496 9.359304 8.137015 7.052984 28 C 10.081523 10.988723 10.717732 9.473264 8.413857 29 C 10.846821 11.853699 11.708773 10.518614 9.377774 30 C 10.332344 11.439374 11.457457 10.361851 9.131783 31 C 8.978977 10.110005 10.189890 9.146958 7.885059 32 H 7.948447 8.400360 8.132939 7.369579 6.859092 33 H 9.105668 10.072778 10.137531 9.239081 8.180535 34 H 5.103333 5.998935 5.846433 4.729981 3.535834 35 H 6.804414 8.074363 8.403206 7.546283 6.171291 36 H 2.932195 4.252798 5.275702 5.288971 4.291937 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247785 9.040379 8.663091 7.389036 6.406330 42 H 11.923891 12.919667 12.745669 11.534804 10.415957 43 H 11.065107 12.224334 12.325168 11.275116 10.012333 44 H 7.095341 8.254078 8.567406 7.791206 6.554836 45 H 5.426129 6.526796 6.825767 6.107363 4.917502 46 H 6.440753 7.428330 7.307558 6.150629 4.920061 47 H 6.779493 7.936265 8.091759 7.127044 5.814697 48 H 7.831981 8.935014 8.935033 7.822226 6.540011 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627973 5.616672 6.436681 7.198438 7.207984 33 H 3.174171 3.707453 4.121328 4.109446 3.623710 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600775 10.033371 9.220645 37 H 8.340740 9.143960 10.514579 11.166449 10.527483 38 H 10.055763 10.629479 12.015071 12.850780 12.390345 39 H 8.144754 8.174172 9.455711 10.593242 10.578477 40 H 5.893516 6.117447 7.455320 8.467922 8.313858 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995528 4.059897 45 H 3.463033 4.490934 5.717381 6.142523 5.438012 46 H 3.324187 3.653436 4.731991 5.436515 5.219839 47 H 4.007345 4.726430 5.637063 5.957006 5.402466 48 H 2.666408 3.192196 3.926365 4.232196 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472044 0.000000 33 H 3.117171 4.163172 0.000000 34 H 4.434974 5.040323 4.990452 0.000000 35 H 2.835357 7.123707 4.775677 3.474752 0.000000 36 H 7.860921 8.760487 8.544681 5.216188 5.207827 37 H 9.150396 8.403791 9.278455 5.631673 6.818142 38 H 11.044744 9.155398 10.910893 7.022415 8.942668 39 H 9.441239 7.423582 9.517850 5.019224 8.084089 40 H 7.126869 6.494815 7.597413 2.752258 5.630491 41 H 3.369651 5.280827 4.269638 3.172575 4.523807 42 H 3.390748 7.979692 4.876531 6.933496 6.066636 43 H 2.136503 7.996108 4.120422 6.556915 4.579106 44 H 2.813041 5.156232 2.674041 3.644859 2.556624 45 H 4.109389 4.602899 3.785351 2.558478 3.022905 46 H 4.246923 7.426669 6.270257 2.646014 3.063027 47 H 4.426128 8.601577 6.839902 3.874279 2.512201 48 H 3.062288 7.887489 5.749385 3.741838 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312232 0.000000 38 H 4.712222 2.456521 0.000000 39 H 6.302906 4.960175 4.306913 0.000000 40 H 4.764139 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804192 10.086088 7.324585 5.426032 42 H 11.096122 12.249500 13.922129 11.567823 9.485764 43 H 9.734635 11.177287 13.144216 11.543757 9.235813 44 H 6.030729 7.107280 9.061361 8.306332 6.113533 45 H 4.832534 5.528677 7.345076 6.678597 4.606688 46 H 5.807127 6.876375 8.453260 6.377319 4.041502 47 H 5.372226 6.965039 8.864992 7.545711 5.158368 48 H 6.703008 8.111958 9.924058 8.087234 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995943 4.538487 0.000000 45 H 4.566543 7.201887 6.089708 1.771813 0.000000 46 H 3.494523 6.390638 6.054389 4.766712 4.410452 47 H 4.896114 6.870054 5.981434 4.905119 4.824664 48 H 3.557314 5.128277 4.538819 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692763826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000017 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 2409. 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 3.77D-15 for 2409. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3643 726. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000066 0.000000675 0.000000376 2 9 0.000000341 0.000001092 0.000000662 3 9 -0.000000417 0.000000337 -0.000000121 4 8 -0.000000093 -0.000000078 -0.000000118 5 7 0.000000575 -0.000000298 0.000000447 6 7 0.000000704 -0.000000503 0.000000172 7 7 0.000001242 -0.000000559 0.000000524 8 7 -0.000000124 0.000000063 -0.000000190 9 7 -0.000000420 -0.000002049 -0.000001149 10 6 0.000000935 -0.000000656 0.000000104 11 6 0.000000913 -0.000000148 0.000000505 12 6 0.000000524 0.000000219 0.000000347 13 6 -0.000000025 0.000000320 0.000000175 14 6 -0.000000188 0.000000620 0.000000166 15 6 -0.000000659 0.000000856 -0.000000016 16 6 -0.000000187 0.000000462 0.000000130 17 6 -0.000000116 0.000000289 0.000000083 18 6 -0.000000172 -0.000000032 -0.000000063 19 6 -0.000000409 -0.000001673 -0.000001006 20 6 -0.000000174 -0.000000491 -0.000000360 21 6 -0.000000067 -0.000000656 -0.000000270 22 6 -0.000000090 -0.000001078 -0.000000519 23 6 -0.000000251 -0.000001334 -0.000000720 24 6 -0.000000434 -0.000001133 -0.000000708 25 6 -0.000000399 -0.000000705 -0.000000588 26 6 -0.000000028 0.000000532 0.000000210 27 6 -0.000000197 0.000000328 0.000000027 28 6 -0.000000298 0.000000572 0.000000058 29 6 -0.000000087 0.000000893 0.000000338 30 6 0.000000086 0.000001084 0.000000564 31 6 0.000000083 0.000000926 0.000000443 32 1 0.000000971 -0.000001139 0.000000101 33 1 0.000000868 0.000000228 0.000000581 34 1 -0.000000160 -0.000000147 -0.000000142 35 1 -0.000000020 0.000000938 0.000000389 36 1 0.000000009 0.000000273 0.000000109 37 1 0.000000126 -0.000000487 -0.000000126 38 1 0.000000003 -0.000001182 -0.000000505 39 1 -0.000000611 -0.000001311 -0.000000955 40 1 -0.000000499 -0.000000597 -0.000000572 41 1 -0.000000328 0.000000048 -0.000000160 42 1 -0.000000148 0.000001047 0.000000370 43 1 0.000000206 0.000001387 0.000000724 44 1 0.000000640 0.000000470 0.000000610 45 1 0.000000529 0.000000047 0.000000326 46 1 -0.000000771 0.000000532 -0.000000233 47 1 -0.000000771 0.000001033 -0.000000025 48 1 -0.000000676 0.000000984 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002049 RMS 0.000000605 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 0.000000033 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= 1.91D-11 DEPred=-1.01D-11 R=-1.89D+00 Trust test=-1.89D+00 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00191 0.00256 0.00307 0.00399 0.00497 Eigenvalues --- 0.00797 0.00942 0.01208 0.01422 0.01626 Eigenvalues --- 0.01798 0.01920 0.02041 0.02068 0.02080 Eigenvalues --- 0.02128 0.02140 0.02165 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02208 0.02228 0.02232 Eigenvalues --- 0.02239 0.02253 0.02267 0.02300 0.02398 Eigenvalues --- 0.02485 0.02495 0.03110 0.04628 0.04635 Eigenvalues --- 0.04886 0.05105 0.05452 0.05539 0.05580 Eigenvalues --- 0.05757 0.06009 0.06559 0.06722 0.07119 Eigenvalues --- 0.07416 0.08536 0.08570 0.09862 0.12609 Eigenvalues --- 0.15015 0.15543 0.15817 0.15874 0.15955 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16020 0.16111 0.16184 0.16882 0.18440 Eigenvalues --- 0.18885 0.19298 0.20716 0.22005 0.22091 Eigenvalues --- 0.22299 0.22958 0.23004 0.23363 0.23855 Eigenvalues --- 0.23978 0.24588 0.24761 0.24844 0.24972 Eigenvalues --- 0.25077 0.25124 0.25815 0.26124 0.26613 Eigenvalues --- 0.27397 0.29294 0.29393 0.29487 0.31119 Eigenvalues --- 0.32447 0.33483 0.34428 0.34480 0.34520 Eigenvalues --- 0.34581 0.34689 0.34817 0.35298 0.35349 Eigenvalues --- 0.35414 0.35445 0.35473 0.35491 0.35603 Eigenvalues --- 0.35695 0.35962 0.36046 0.36375 0.36900 Eigenvalues --- 0.39715 0.40382 0.40967 0.41794 0.42335 Eigenvalues --- 0.42867 0.44174 0.45361 0.45697 0.46528 Eigenvalues --- 0.46704 0.46818 0.47505 0.47536 0.47895 Eigenvalues --- 0.47993 0.48370 0.49117 0.50786 0.51446 Eigenvalues --- 0.52250 0.53733 0.54104 0.56078 0.59239 Eigenvalues --- 0.63532 0.67553 1.26001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.03020228D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91242836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 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 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.777227D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979385 6.699118 2 9 0 -1.993587 10.817064 2.790059 3 9 0 2.391070 9.345636 -0.041704 4 8 0 1.083792 8.428312 4.480284 5 7 0 1.110961 11.214344 5.090830 6 7 0 2.125212 10.941048 5.939624 7 7 0 2.681803 12.650502 4.565855 8 7 0 -0.489285 7.380115 6.492279 9 7 0 3.766242 4.199942 11.972470 10 6 0 3.039720 11.827056 5.584922 11 6 0 1.460336 12.231165 4.281557 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196322 4.182438 14 6 0 -1.352503 8.344424 4.379586 15 6 0 -1.369614 7.119280 3.455854 16 6 0 -1.475251 7.895616 5.810159 17 6 0 -2.183640 7.277649 8.054227 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681996 11.262305 20 6 0 0.123672 6.433772 8.681939 21 6 0 -0.110554 6.363027 10.063670 22 6 0 0.820045 5.787202 10.912887 23 6 0 2.016356 5.273850 10.389999 24 6 0 2.265953 5.345828 9.012367 25 6 0 1.325539 5.921059 8.171991 26 6 0 0.071670 9.646019 2.730611 27 6 0 1.188202 9.284992 1.974452 28 6 0 1.302792 9.709720 0.659448 29 6 0 0.338848 10.493379 0.044091 30 6 0 -0.779693 10.860660 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997091 11.883994 6.085717 33 1 0 0.802748 12.631562 3.522648 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210903 8.979288 4.143889 36 1 0 -2.733836 7.069990 8.960794 37 1 0 -1.020652 6.776436 10.485648 38 1 0 0.630868 5.739947 11.979857 39 1 0 3.190934 4.948825 8.607960 40 1 0 1.514059 5.969925 7.105434 41 1 0 1.960915 8.672302 2.421527 42 1 0 0.461927 10.806425 -0.986573 43 1 0 -1.566286 11.471870 0.357105 44 1 0 -0.941647 11.087925 4.835971 45 1 0 -0.251924 10.115143 6.146428 46 1 0 -0.489831 6.497035 3.635493 47 1 0 -2.264920 6.519246 3.637495 48 1 0 -1.371372 7.427253 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927244 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639108 4.246559 4.795710 0.000000 5 N 5.446915 3.884532 5.610139 2.852276 0.000000 6 N 5.938297 5.186486 6.196152 3.086757 1.350499 7 N 7.632948 5.326746 5.677700 4.515290 2.192189 8 N 2.556056 5.270862 7.406258 2.760691 4.384765 9 N 9.349248 12.699552 13.141904 9.011520 10.178867 10 C 7.218613 5.845128 6.183617 4.073983 2.083185 11 C 6.596214 4.019183 5.280448 3.826613 1.345701 12 C 4.088701 3.015432 5.833647 2.422627 1.446290 13 C 4.036804 2.886263 4.882651 1.404054 2.500586 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715550 3.808705 5.597528 2.963482 5.059244 16 C 1.737249 4.233738 7.162074 2.932752 4.268475 17 C 1.714648 6.346263 9.526209 4.977269 5.927367 18 C 2.543235 6.358898 8.775635 4.072377 5.347424 19 C 8.188895 11.583013 12.242482 7.976887 9.179126 20 C 3.982879 7.642662 9.472170 4.749097 6.060089 21 C 4.699297 8.734397 10.829251 6.071743 7.053830 22 C 6.073851 9.959738 11.624699 6.958693 7.964600 23 C 6.764699 10.225750 11.204476 6.763508 8.011892 24 C 6.297188 9.316395 9.899006 5.607048 7.152059 25 C 4.981853 7.997040 8.962581 4.469167 6.128496 26 C 5.267919 2.374904 3.627062 2.359779 3.018344 27 C 6.424960 3.624395 2.348501 2.650282 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931677 2.343710 3.610208 4.799895 4.715292 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006219 6.920110 6.824065 4.796505 3.125377 33 H 6.777331 3.413001 5.101440 4.320111 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249223 35 H 2.845766 2.292925 6.231497 3.357343 4.114237 36 H 2.448639 7.257170 10.606046 6.041051 6.850895 37 H 4.423486 8.746163 11.360713 6.574327 7.303621 38 H 6.770153 10.822074 12.673486 7.979727 8.812390 39 H 7.122453 9.755176 9.735935 5.795221 7.480189 40 H 4.926382 7.377046 7.952745 3.622183 5.632500 41 H 6.561039 4.513746 2.589579 2.251079 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125559 43 H 7.374030 2.555509 4.510054 5.769469 5.444458 44 H 4.150930 2.316398 6.159083 3.361913 2.072229 45 H 3.497182 3.845946 6.772780 2.721318 2.044502 46 H 4.208559 4.651741 5.471371 2.630551 5.189754 47 H 3.463570 4.388965 6.572916 3.945719 5.962608 48 H 4.611335 3.467616 4.882062 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452108 6.445455 0.000000 9 N 9.194059 11.289195 7.632529 0.000000 10 C 1.321798 1.358184 5.749127 9.975043 0.000000 11 C 2.203554 1.322366 5.676355 11.356404 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733514 15 C 5.743590 6.945538 3.172206 10.364955 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990987 17 C 6.038066 8.044179 2.306734 7.760541 7.353779 18 C 5.252272 7.378216 1.378668 6.862484 6.559763 19 C 8.260710 10.412931 6.486681 1.163207 9.126225 20 C 5.642871 7.882506 2.462903 5.393135 6.868942 21 C 6.554746 8.806564 3.732658 4.832391 7.735569 22 C 7.280037 9.531833 4.877857 3.510297 8.354281 23 C 7.206582 9.422232 5.089873 2.592218 8.190272 24 C 6.384986 8.561697 4.252117 3.510859 7.372409 25 C 5.551867 7.754293 2.871212 4.833520 6.671742 26 C 4.023916 4.382674 4.427092 11.345553 4.659757 27 C 4.398078 4.502540 5.182015 11.509317 4.788079 28 C 5.483867 5.080343 6.531502 12.822274 5.635630 29 C 6.176472 5.530729 7.208145 13.915480 6.306680 30 C 5.916762 5.429109 6.690576 13.790394 6.209233 31 C 4.909448 4.874154 5.366030 12.572103 5.435022 32 H 2.101052 2.151162 6.370069 9.682551 1.081941 33 H 3.232416 2.149299 6.169745 12.299349 3.147101 34 H 3.261640 5.056508 1.907528 8.163358 4.409256 35 H 5.086753 6.131431 3.322087 10.947835 6.144543 36 H 6.908177 8.932343 3.350784 7.717407 8.207323 37 H 6.921474 9.124515 4.073546 5.635895 8.124808 38 H 8.109805 10.340674 5.835958 3.493170 9.151539 39 H 6.645489 8.712844 4.891961 3.494529 7.514765 40 H 5.142440 7.241767 2.525466 5.647407 6.240640 41 H 4.189416 4.576451 4.923845 10.699613 4.596016 42 H 7.124384 6.257630 8.281162 14.916464 7.132409 43 H 6.713676 6.094999 7.452702 14.704880 6.976498 44 H 3.262705 3.955250 4.086055 10.978987 4.118074 45 H 2.525008 4.187244 2.767008 9.223775 3.752447 46 H 5.647718 6.984984 2.990160 9.638256 6.683348 47 H 6.642694 7.932479 3.470413 10.546369 7.752711 48 H 6.086796 6.954801 4.179248 11.326967 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214494 4.789564 4.817749 3.915583 4.672553 18 C 6.680886 4.387789 4.270168 3.670775 4.346705 19 C 10.393928 8.972060 8.928114 8.919972 9.263387 20 C 7.399987 5.369006 5.282848 4.933551 5.478302 21 C 8.386631 6.411890 6.528379 6.146315 6.769076 22 C 9.268720 7.492012 7.594975 7.344615 7.885200 23 C 9.275045 7.683406 7.629074 7.543388 7.934278 24 C 8.392702 6.839682 6.597963 6.599050 6.872941 25 C 7.414249 5.641178 5.342740 5.237074 5.562511 26 C 3.319157 2.518453 1.525002 2.538018 2.997947 27 C 3.751896 3.587976 2.534604 3.622777 3.664326 28 C 4.416127 4.729767 3.809702 4.770120 4.655322 29 C 4.715268 5.090069 4.354538 5.125933 5.093478 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614971 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601235 4.874320 5.925274 34 H 4.413545 2.665744 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131671 5.747489 5.877042 4.951741 5.671675 37 H 8.625551 6.564924 6.820719 6.312900 7.046795 38 H 10.103849 8.352778 8.556533 8.275336 8.863584 39 H 8.645532 7.296845 6.939097 7.074748 7.214823 40 H 6.868792 5.155101 4.627087 4.613640 4.791245 41 H 4.046703 3.828658 2.726203 3.862672 3.817608 42 H 5.547964 6.138367 5.438428 6.176509 6.056793 43 H 5.013810 5.081042 4.701132 5.099704 5.346585 44 H 2.717333 1.091099 2.189648 2.811386 4.223508 45 H 3.299566 1.091280 2.177376 2.732847 4.178949 46 H 6.091043 4.227281 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882891 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699282 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028544 2.502848 3.717706 1.403228 22 C 5.979266 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236187 6.550398 10.519815 7.365668 28 C 6.126852 8.529533 7.903410 11.853924 8.745428 29 C 6.579276 8.992561 8.553449 12.907453 9.546681 30 C 5.875431 8.224404 7.967954 12.731050 9.097490 31 C 4.534316 6.862769 6.616151 11.491816 7.770047 32 H 6.777139 7.955807 7.073275 8.927369 7.172771 33 H 5.731594 7.623523 7.225564 11.306785 8.092714 34 H 2.423631 4.173433 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741452 2.729871 4.583060 2.163391 38 H 6.866427 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675957 3.408612 40 H 3.784441 4.035261 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269363 9.753092 6.897770 42 H 7.643366 10.059193 9.629702 13.924447 10.616715 43 H 6.521786 8.787395 8.671921 13.627367 9.876298 44 H 3.380032 5.139837 5.009019 9.885452 6.130866 45 H 2.556542 3.927161 3.540191 8.132906 4.485797 46 H 2.766994 4.796203 4.187644 8.573824 5.083995 47 H 2.690435 4.482110 4.395357 9.435818 5.582033 48 H 3.436360 5.706858 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036480 9.077454 9.031273 7.922561 6.712386 27 C 8.698281 9.605503 9.359301 8.137002 7.052970 28 C 10.081532 10.988730 10.717730 9.473251 8.413843 29 C 10.846831 11.853707 11.708771 10.518602 9.377762 30 C 10.332355 11.439382 11.457455 10.361839 9.131771 31 C 8.978988 10.110014 10.189889 9.146947 7.885048 32 H 7.948455 8.400360 8.132905 7.369513 6.859031 33 H 9.105691 10.072794 10.137518 9.239041 8.180497 34 H 5.103343 5.998942 5.846432 4.729968 3.535819 35 H 6.804417 8.074366 8.403206 7.546280 6.171287 36 H 2.932190 4.252796 5.275706 5.288977 4.291944 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247793 9.040386 8.663088 7.389022 6.406315 42 H 11.923900 12.919675 12.745667 11.534792 10.415945 43 H 11.065119 12.224343 12.325167 11.275106 10.012323 44 H 7.095366 8.254098 8.567408 7.791191 6.554820 45 H 5.426154 6.526815 6.825768 6.107346 4.917482 46 H 6.440751 7.428330 7.307565 6.150642 4.920074 47 H 6.779486 7.936260 8.091764 7.127059 5.814712 48 H 7.831980 8.935015 8.935038 7.822235 6.540020 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627983 5.616686 6.436700 7.198458 7.208001 33 H 3.174155 3.707426 4.121300 4.109427 3.623702 34 H 3.195862 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302190 8.312496 9.600775 10.033373 9.220648 37 H 8.340760 9.143979 10.514597 11.166469 10.527504 38 H 10.055778 10.629492 12.015084 12.850794 12.390359 39 H 8.144733 8.174149 9.455689 10.593221 10.578457 40 H 5.893491 6.117420 7.455296 8.467899 8.313837 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745624 3.996888 4.937641 4.995525 4.059895 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324184 3.653431 4.731986 5.436511 5.219835 47 H 4.007344 4.726427 5.637061 5.957004 5.402464 48 H 2.666407 3.192194 3.926362 4.232193 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117165 4.163172 0.000000 34 H 4.434974 5.040313 4.990436 0.000000 35 H 2.835358 7.123707 4.775682 3.474752 0.000000 36 H 7.860925 8.760483 8.544702 5.216190 5.207826 37 H 9.150418 8.403826 9.278505 5.631691 6.818150 38 H 11.044759 9.155417 10.910925 7.022427 8.942673 39 H 9.441220 7.423487 9.517787 5.019204 8.084083 40 H 7.126847 6.494727 7.597349 2.752225 5.630484 41 H 3.369651 5.280840 4.269609 3.172574 4.523807 42 H 3.390748 7.979714 4.876512 6.933496 6.066637 43 H 2.136503 7.996125 4.120422 6.556915 4.579108 44 H 2.813039 5.156231 2.674050 3.644860 2.556627 45 H 4.109387 4.602896 3.785356 2.558480 3.022901 46 H 4.246920 7.426668 6.270241 2.646018 3.063027 47 H 4.426127 8.601575 6.839896 3.874281 2.512202 48 H 3.062285 7.887494 5.749373 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312218 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764149 4.301287 4.959125 2.472274 0.000000 41 H 8.207929 8.804209 10.086100 7.324560 5.426003 42 H 11.096124 12.249519 13.922143 11.567801 9.485742 43 H 9.734639 11.177308 13.144231 11.543738 9.235793 44 H 6.030747 7.107322 9.061390 8.306304 6.113500 45 H 4.832546 5.528719 7.345104 6.678567 4.606649 46 H 5.807122 6.876370 8.453257 6.377336 4.041523 47 H 5.372217 6.965023 8.864982 7.545733 5.158395 48 H 6.703002 8.111955 9.924057 8.087246 5.702679 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482148 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494518 6.390633 6.054385 4.766714 4.410454 47 H 4.896111 6.870051 5.981433 4.905122 4.824663 48 H 3.557313 5.128274 4.538815 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293475 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695107755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000016 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 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 1.98D-15 for 1380 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2423 1733. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000030 0.000000723 0.000000291 2 9 0.000000298 0.000001094 0.000000666 3 9 -0.000000450 0.000000363 -0.000000117 4 8 -0.000000142 -0.000000027 -0.000000204 5 7 0.000000732 -0.000000009 0.000000224 6 7 0.000000868 -0.000000686 0.000000317 7 7 0.000000840 -0.000000535 0.000000323 8 7 -0.000000249 0.000000076 -0.000000096 9 7 -0.000000384 -0.000002074 -0.000001115 10 6 0.000000913 -0.000000830 0.000000259 11 6 0.000000932 -0.000000012 0.000000487 12 6 0.000000462 0.000000076 0.000000363 13 6 0.000000090 0.000000391 0.000000140 14 6 -0.000000181 0.000000615 0.000000204 15 6 -0.000000621 0.000000790 -0.000000022 16 6 -0.000000098 0.000000449 0.000000068 17 6 -0.000000010 0.000000303 0.000000048 18 6 -0.000000132 -0.000000121 0.000000005 19 6 -0.000000543 -0.000001605 -0.000001127 20 6 -0.000000191 -0.000000466 -0.000000306 21 6 -0.000000028 -0.000000647 -0.000000325 22 6 0.000000073 -0.000001102 -0.000000586 23 6 -0.000000295 -0.000001314 -0.000000679 24 6 -0.000000511 -0.000001146 -0.000000662 25 6 -0.000000340 -0.000000776 -0.000000521 26 6 0.000000006 0.000000524 0.000000231 27 6 -0.000000198 0.000000354 0.000000002 28 6 -0.000000258 0.000000512 0.000000134 29 6 -0.000000099 0.000000918 0.000000314 30 6 0.000000096 0.000001098 0.000000492 31 6 0.000000116 0.000000916 0.000000494 32 1 0.000001032 -0.000001125 0.000000127 33 1 0.000000939 0.000000169 0.000000685 34 1 -0.000000204 -0.000000153 -0.000000075 35 1 -0.000000038 0.000000946 0.000000382 36 1 0.000000044 0.000000258 0.000000154 37 1 0.000000115 -0.000000428 -0.000000128 38 1 0.000000017 -0.000001152 -0.000000524 39 1 -0.000000650 -0.000001337 -0.000000950 40 1 -0.000000536 -0.000000623 -0.000000593 41 1 -0.000000335 0.000000068 -0.000000180 42 1 -0.000000147 0.000001044 0.000000372 43 1 0.000000193 0.000001388 0.000000728 44 1 0.000000643 0.000000463 0.000000554 45 1 0.000000526 0.000000063 0.000000381 46 1 -0.000000797 0.000000544 -0.000000246 47 1 -0.000000789 0.000001026 -0.000000021 48 1 -0.000000679 0.000000995 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002074 RMS 0.000000607 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 0.000000045 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= -3.77D-11 DEPred=-8.78D-12 R= 4.30D+00 Trust test= 4.30D+00 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00190 0.00268 0.00302 0.00397 0.00467 Eigenvalues --- 0.00803 0.00948 0.01228 0.01418 0.01627 Eigenvalues --- 0.01797 0.01920 0.02042 0.02068 0.02082 Eigenvalues --- 0.02128 0.02142 0.02164 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02228 0.02232 Eigenvalues --- 0.02240 0.02254 0.02267 0.02300 0.02401 Eigenvalues --- 0.02484 0.02496 0.03115 0.04633 0.04636 Eigenvalues --- 0.04919 0.05107 0.05444 0.05539 0.05583 Eigenvalues --- 0.05726 0.06028 0.06588 0.06721 0.07116 Eigenvalues --- 0.07416 0.08539 0.08565 0.09877 0.12607 Eigenvalues --- 0.15014 0.15552 0.15822 0.15873 0.15956 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16015 Eigenvalues --- 0.16020 0.16112 0.16181 0.16876 0.18500 Eigenvalues --- 0.18917 0.19293 0.20756 0.22011 0.22142 Eigenvalues --- 0.22356 0.22961 0.23044 0.23351 0.23849 Eigenvalues --- 0.23978 0.24593 0.24767 0.24847 0.24971 Eigenvalues --- 0.25078 0.25121 0.25812 0.26128 0.26606 Eigenvalues --- 0.27404 0.29293 0.29382 0.29486 0.31113 Eigenvalues --- 0.32460 0.33476 0.34441 0.34488 0.34523 Eigenvalues --- 0.34596 0.34689 0.34817 0.35302 0.35354 Eigenvalues --- 0.35414 0.35445 0.35473 0.35491 0.35608 Eigenvalues --- 0.35697 0.35961 0.36037 0.36377 0.36902 Eigenvalues --- 0.39723 0.40398 0.40913 0.41782 0.42343 Eigenvalues --- 0.42884 0.44205 0.45361 0.45822 0.46544 Eigenvalues --- 0.46728 0.46821 0.47501 0.47533 0.47908 Eigenvalues --- 0.47999 0.48356 0.49137 0.50788 0.51492 Eigenvalues --- 0.52319 0.53750 0.54110 0.56067 0.59253 Eigenvalues --- 0.63510 0.67585 1.26001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-3.98844568D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89513343D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 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2.09545 A59 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A60 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 A73 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A74 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A75 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 A76 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A77 2.11967 0.00000 0.00000 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3.13969 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11695 0.00000 0.00000 0.00000 0.00000 -3.11695 D88 0.01525 0.00000 0.00000 0.00000 0.00000 0.01525 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D94 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D95 -0.00368 0.00000 0.00000 -0.00000 -0.00000 -0.00368 D96 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13291 0.00000 0.00000 -0.00000 -0.00000 -3.13291 D99 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D100 0.00489 0.00000 0.00000 -0.00000 -0.00000 0.00489 D101 -3.12897 0.00000 0.00000 -0.00000 -0.00000 -3.12897 D102 0.01324 0.00000 0.00000 -0.00000 -0.00000 0.01324 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000032 0.000004 NO Predicted change in Energy=-1.733411D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965467 7.979395 6.699119 2 9 0 -1.993587 10.817054 2.790057 3 9 0 2.391085 9.345652 -0.041697 4 8 0 1.083798 8.428313 4.480286 5 7 0 1.110949 11.214352 5.090828 6 7 0 2.125214 10.941055 5.939606 7 7 0 2.681766 12.650539 4.565860 8 7 0 -0.489282 7.380105 6.492276 9 7 0 3.766228 4.199915 11.972468 10 6 0 3.039706 11.827082 5.584909 11 6 0 1.460302 12.231191 4.281568 12 6 0 -0.109734 10.439015 5.114066 13 6 0 -0.053225 9.196318 4.182439 14 6 0 -1.352496 8.344415 4.379582 15 6 0 -1.369599 7.119270 3.455853 16 6 0 -1.475246 7.895610 5.810156 17 6 0 -2.183633 7.277661 8.054230 18 6 0 -0.864000 7.030443 7.772138 19 6 0 2.981158 4.681975 11.262303 20 6 0 0.123674 6.433769 8.681939 21 6 0 -0.110530 6.363073 10.063676 22 6 0 0.820066 5.787243 10.912893 23 6 0 2.016350 5.273835 10.389998 24 6 0 2.265924 5.345765 9.012359 25 6 0 1.325515 5.921003 8.171983 26 6 0 0.071676 9.646019 2.730612 27 6 0 1.188212 9.284999 1.974456 28 6 0 1.302803 9.709729 0.659453 29 6 0 0.338857 10.493384 0.044095 30 6 0 -0.779688 10.860658 0.785680 31 6 0 -0.892153 10.436131 2.099932 32 1 0 3.997082 11.884024 6.085694 33 1 0 0.802700 12.631591 3.522674 34 1 0 0.898811 7.980883 5.329979 35 1 0 -2.210898 8.979275 4.143881 36 1 0 -2.733827 7.070008 8.960800 37 1 0 -1.020606 6.776527 10.485658 38 1 0 0.630907 5.740026 11.979868 39 1 0 3.190884 4.948718 8.607948 40 1 0 1.514016 5.969832 7.105422 41 1 0 1.960927 8.672312 2.421532 42 1 0 0.461937 10.806431 -0.986569 43 1 0 -1.566283 11.471865 0.357104 44 1 0 -0.941657 11.087913 4.835976 45 1 0 -0.251922 10.115135 6.146430 46 1 0 -0.489815 6.497028 3.635496 47 1 0 -2.264904 6.519234 3.637490 48 1 0 -1.371352 7.427242 2.407450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927234 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639105 4.246559 4.795711 0.000000 5 N 5.446900 3.884526 5.610134 2.852282 0.000000 6 N 5.938293 5.186478 6.196127 3.086752 1.350499 7 N 7.632931 5.326732 5.677707 4.515310 2.192189 8 N 2.556056 5.270862 7.406260 2.760693 4.384774 9 N 9.349246 12.699554 13.141910 9.011524 10.178890 10 C 7.218606 5.845117 6.183599 4.073991 2.083184 11 C 6.596192 4.019171 5.280466 3.826634 1.345701 12 C 4.088684 3.015432 5.833647 2.422627 1.446290 13 C 4.036798 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715560 3.808707 5.597533 2.963480 5.059245 16 C 1.737249 4.233735 7.162075 2.932752 4.268476 17 C 1.714649 6.346254 9.526210 4.977267 5.927357 18 C 2.543235 6.358894 8.775636 4.072376 5.347424 19 C 8.188894 11.583015 12.242487 7.976890 9.179147 20 C 3.982879 7.642660 9.472172 4.749098 6.060096 21 C 4.699298 8.734380 10.829239 6.071728 7.053803 22 C 6.073852 9.959724 11.624690 6.958680 7.964582 23 C 6.764698 10.225750 11.204480 6.763510 8.011909 24 C 6.297185 9.316410 9.899025 5.607068 7.152111 25 C 4.981850 7.997055 8.962601 4.469190 6.128548 26 C 5.267914 2.374904 3.627062 2.359779 3.018340 27 C 6.424958 3.624395 2.348501 2.650282 3.666080 28 C 7.595377 4.078214 1.344813 4.035933 4.683779 29 C 7.843982 3.617370 2.352932 4.949672 5.156107 30 C 6.931671 2.343710 3.610207 4.799895 4.715285 31 C 5.611301 1.354449 4.068829 3.688062 3.682866 32 H 8.006217 6.920098 6.824037 4.796509 3.125377 33 H 6.777301 3.412988 5.101481 4.320137 2.136046 34 H 4.099657 4.781322 5.739719 0.977953 3.249233 35 H 2.845764 2.292923 6.231496 3.357343 4.114237 36 H 2.448641 7.257161 10.606047 6.041048 6.850881 37 H 4.423488 8.746132 11.360688 6.574299 7.303561 38 H 6.770154 10.822052 12.673468 7.979707 8.812352 39 H 7.122450 9.755202 9.735967 5.795255 7.480269 40 H 4.926377 7.377074 7.952781 3.622230 5.632587 41 H 6.561040 4.513747 2.589579 2.251080 3.782800 42 H 8.877445 4.504732 2.597744 5.994053 6.125551 43 H 7.374023 2.555508 4.510054 5.769469 5.444449 44 H 4.150903 2.316400 6.159086 3.361913 2.072228 45 H 3.497167 3.845950 6.772777 2.721315 2.044503 46 H 4.208569 4.651745 5.471379 2.630549 5.189758 47 H 3.463586 4.388966 6.572921 3.945718 5.962609 48 H 4.611344 3.467621 4.882064 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452123 6.445472 0.000000 9 N 9.194092 11.289241 7.632528 0.000000 10 C 1.321798 1.358184 5.749146 9.975090 0.000000 11 C 2.203554 1.322365 5.676367 11.356436 2.087228 12 C 2.434862 3.603310 3.376455 10.049236 3.473816 13 C 3.298082 4.422537 2.970543 10.011834 4.295819 14 C 4.612015 5.903615 2.477601 10.051375 5.733517 15 C 5.743587 6.945546 3.172201 10.364945 6.792521 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038067 8.044169 2.306734 7.760539 7.353778 18 C 5.252282 7.378223 1.378667 6.862483 6.559775 19 C 8.260740 10.412973 6.486680 1.163207 9.126269 20 C 5.642888 7.882524 2.462903 5.393134 6.868964 21 C 6.554725 8.806539 3.732654 4.832390 7.735550 22 C 7.280026 9.531820 4.877853 3.510297 8.354273 23 C 7.206609 9.422268 5.089872 2.592217 8.190310 24 C 6.385052 8.561777 4.252120 3.510859 7.372491 25 C 5.551933 7.754367 2.871216 4.833519 6.671820 26 C 4.023901 4.382676 4.427093 11.345557 4.659748 27 C 4.398058 4.502548 5.182017 11.509322 4.788067 28 C 5.483844 5.080346 6.531504 12.822278 5.635613 29 C 6.176451 5.530724 7.208146 13.915485 6.306660 30 C 5.916745 5.429098 6.690577 13.790398 6.209214 31 C 4.909434 4.874146 5.366030 12.572107 5.435009 32 H 2.101052 2.151162 6.370091 9.682610 1.081941 33 H 3.232416 2.149299 6.169753 12.299377 3.147101 34 H 3.261645 5.056530 1.907530 8.163361 4.409271 35 H 5.086755 6.131428 3.322087 10.947835 6.144543 36 H 6.908176 8.932328 3.350784 7.717402 8.207319 37 H 6.921421 9.124450 4.073538 5.635896 8.124751 38 H 8.109773 10.340635 5.835953 3.493170 9.151506 39 H 6.645585 8.712963 4.891966 3.494528 7.514885 40 H 5.142543 7.241883 2.525474 5.647407 6.240759 41 H 4.189396 4.576467 4.923848 10.699618 4.596008 42 H 7.124361 6.257623 8.281163 14.916469 7.132387 43 H 6.713661 6.094983 7.452702 14.704884 6.976479 44 H 3.262708 3.955245 4.086051 10.978990 4.118073 45 H 2.525014 4.187243 2.767009 9.223778 3.752450 46 H 5.647715 6.984999 2.990153 9.638243 6.683353 47 H 6.642694 7.932485 3.470408 10.546357 7.752714 48 H 6.086788 6.954807 4.179243 11.326956 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392793 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901007 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969524 2.522588 1.504339 2.481252 17 C 7.214479 4.789549 4.817744 3.915583 4.672560 18 C 6.680887 4.387782 4.270166 3.670775 4.346704 19 C 10.393957 8.972065 8.928116 8.919971 9.263378 20 C 7.399996 5.369003 5.282847 4.933550 5.478299 21 C 8.386602 6.411860 6.528362 6.146309 6.769078 22 C 9.268702 7.491990 7.594962 7.344610 7.885200 23 C 9.275069 7.683409 7.629076 7.543386 7.934271 24 C 8.392766 6.839711 6.597981 6.599052 6.872926 25 C 7.414309 5.641209 5.342760 5.237077 5.562497 26 C 3.319166 2.518453 1.525002 2.538019 2.997950 27 C 3.751912 3.587975 2.534604 3.622779 3.664330 28 C 4.416140 4.729767 3.809702 4.770121 4.655326 29 C 4.715272 5.090069 4.354538 5.125933 5.093482 30 C 4.372316 4.400176 3.851719 4.424445 4.634198 31 C 3.676386 3.114031 2.564716 3.127938 3.614974 32 H 3.132196 4.460723 5.220261 6.637592 7.643311 33 H 1.081055 2.858750 3.601249 4.874324 5.925287 34 H 4.413565 2.665745 1.923670 2.470585 3.066009 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131650 5.747472 5.877036 4.951741 5.671683 37 H 8.625485 6.564869 6.820688 6.312890 7.046803 38 H 10.103808 8.352741 8.556512 8.275329 8.863587 39 H 8.645628 7.296894 6.939127 7.074754 7.214804 40 H 6.868891 5.155159 4.627126 4.613647 4.791221 41 H 4.046725 3.828658 2.726203 3.862674 3.817612 42 H 5.547968 6.138367 5.438428 6.176510 6.056797 43 H 5.013802 5.081043 4.701132 5.099703 5.346588 44 H 2.717326 1.091099 2.189647 2.811381 4.223506 45 H 3.299563 1.091280 2.177376 2.732849 4.178949 46 H 6.091059 4.227280 2.788535 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882900 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433011 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610929 5.699280 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722663 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452351 2.424894 23 C 6.327708 5.206821 4.270278 1.429010 2.800917 24 C 5.545464 4.944572 3.764667 2.452432 2.425318 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247915 5.756189 10.290606 6.763102 27 C 4.872064 7.236186 6.550398 10.519819 7.365669 28 C 6.126853 8.529532 7.903410 11.853928 8.745430 29 C 6.579276 8.992558 8.553449 12.907457 9.546682 30 C 5.875429 8.224399 7.967951 12.731053 9.097489 31 C 4.534314 6.862763 6.616149 11.491818 7.770046 32 H 6.777148 7.955812 7.073292 8.927424 7.172800 33 H 5.731590 7.623500 7.225558 11.306809 8.092718 34 H 2.423631 4.173431 3.158319 7.100101 3.772272 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607623 2.940727 37 H 4.829012 2.741461 2.729870 4.583061 2.163391 38 H 6.866423 5.069181 4.648109 2.675454 3.408064 39 H 6.187453 5.883538 4.634031 2.675956 3.408612 40 H 3.784445 4.035253 2.687818 4.592466 2.152602 41 H 4.888080 7.130899 6.269365 9.753097 6.897773 42 H 7.643366 10.059191 9.629702 13.924451 10.616716 43 H 6.521784 8.787389 8.671918 13.627369 9.876297 44 H 3.380021 5.139813 5.009006 9.885454 6.130857 45 H 2.556540 3.927145 3.540183 8.132908 4.485792 46 H 2.766994 4.796209 4.187643 8.573812 5.083990 47 H 2.690437 4.482121 4.395359 9.435807 5.582031 48 H 3.436360 5.706864 5.403215 10.241546 6.526201 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036464 9.077442 9.031275 7.922579 6.712405 27 C 8.698268 9.605492 9.359305 8.137021 7.052990 28 C 10.081519 10.988720 10.717733 9.473269 8.413862 29 C 10.846817 11.853696 11.708774 10.518619 9.377779 30 C 10.332340 11.439370 11.457457 10.361855 9.131788 31 C 8.978973 10.110001 10.189890 9.146963 7.885064 32 H 7.948441 8.400358 8.132953 7.369607 6.859118 33 H 9.105658 10.072772 10.137536 9.239098 8.180551 34 H 5.103329 5.998932 5.846434 4.729986 3.535841 35 H 6.804412 8.074362 8.403206 7.546285 6.171293 36 H 2.932197 4.252800 5.275701 5.288968 4.291934 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084641 2.159739 3.410987 3.874948 39 H 3.875421 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247781 9.040376 8.663092 7.389042 6.406336 42 H 11.923887 12.919664 12.745670 11.534809 10.415962 43 H 11.065103 12.224331 12.325169 11.275121 10.012338 44 H 7.095331 8.254071 8.567407 7.791214 6.554844 45 H 5.426120 6.526789 6.825768 6.107372 4.917511 46 H 6.440753 7.428329 7.307554 6.150623 4.920055 47 H 6.779497 7.936267 8.091756 7.127037 5.814690 48 H 7.831981 8.935013 8.935030 7.822222 6.540007 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627970 5.616668 6.436675 7.198431 7.207979 33 H 3.174177 3.707462 4.121336 4.109452 3.623712 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766228 4.043986 5.002089 5.059844 4.106760 36 H 7.302186 8.312495 9.600774 10.033370 9.220643 37 H 8.340731 9.143952 10.514571 11.166441 10.527475 38 H 10.055757 10.629473 12.015065 12.850774 12.390339 39 H 8.144763 8.174181 9.455720 10.593251 10.578485 40 H 5.893527 6.117458 7.455331 8.467932 8.313867 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745626 3.996891 4.937645 4.995529 4.059899 45 H 3.463033 4.490933 5.717381 6.142523 5.438013 46 H 3.324189 3.653438 4.731993 5.436518 5.219842 47 H 4.007346 4.726431 5.637064 5.957007 5.402467 48 H 2.666409 3.192196 3.926366 4.232197 3.842987 31 32 33 34 35 31 C 0.000000 32 H 6.472040 0.000000 33 H 3.117172 4.163172 0.000000 34 H 4.434974 5.040327 4.990458 0.000000 35 H 2.835356 7.123708 4.775676 3.474752 0.000000 36 H 7.860919 8.760486 8.544673 5.216187 5.207827 37 H 9.150387 8.403773 9.278435 5.631666 6.818139 38 H 11.044738 9.155388 10.910880 7.022410 8.942666 39 H 9.441248 7.423623 9.517876 5.019233 8.084091 40 H 7.126879 6.494854 7.597439 2.752272 5.630493 41 H 3.369651 5.280824 4.269648 3.172574 4.523808 42 H 3.390748 7.979684 4.876536 6.933496 6.066636 43 H 2.136503 7.996102 4.120422 6.556915 4.579106 44 H 2.813042 5.156232 2.674039 3.644859 2.556623 45 H 4.109389 4.602900 3.785350 2.558478 3.022907 46 H 4.246925 7.426671 6.270262 2.646012 3.063027 47 H 4.426129 8.601578 6.839904 3.874278 2.512201 48 H 3.062289 7.887488 5.749389 3.741836 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312239 0.000000 38 H 4.712225 2.456521 0.000000 39 H 6.302903 4.960175 4.306913 0.000000 40 H 4.764135 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804184 10.086082 7.324595 5.426044 42 H 11.096122 12.249492 13.922123 11.567831 9.485773 43 H 9.734633 11.177278 13.144210 11.543765 9.235822 44 H 6.030722 7.107263 9.061349 8.306346 6.113548 45 H 4.832528 5.528659 7.345064 6.678611 4.606706 46 H 5.807130 6.876378 8.453260 6.377310 4.041492 47 H 5.372231 6.965047 8.864996 7.545700 5.158355 48 H 6.703010 8.111960 9.924058 8.087228 5.702660 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538488 0.000000 45 H 4.566542 7.201887 6.089709 1.771813 0.000000 46 H 3.494525 6.390640 6.054391 4.766712 4.410452 47 H 4.896115 6.870054 5.981434 4.905118 4.824664 48 H 3.557314 5.128278 4.538820 4.413943 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722071 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692002301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000022 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 1902. 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 1902. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1352 736. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000036 0.000000665 0.000000408 2 9 0.000000370 0.000001077 0.000000643 3 9 -0.000000388 0.000000326 -0.000000142 4 8 -0.000000087 -0.000000083 -0.000000163 5 7 0.000000669 -0.000000261 0.000000503 6 7 0.000000614 -0.000000468 0.000000129 7 7 0.000001298 -0.000000474 0.000000415 8 7 -0.000000152 0.000000065 -0.000000164 9 7 -0.000000448 -0.000002040 -0.000001174 10 6 0.000000882 -0.000000767 0.000000175 11 6 0.000000775 -0.000000259 0.000000545 12 6 0.000000623 0.000000226 0.000000318 13 6 -0.000000016 0.000000399 0.000000179 14 6 -0.000000189 0.000000547 0.000000144 15 6 -0.000000668 0.000000878 -0.000000011 16 6 -0.000000161 0.000000453 0.000000190 17 6 -0.000000079 0.000000314 0.000000042 18 6 -0.000000141 -0.000000048 -0.000000077 19 6 -0.000000254 -0.000001750 -0.000000871 20 6 -0.000000188 -0.000000472 -0.000000412 21 6 -0.000000075 -0.000000648 -0.000000294 22 6 -0.000000177 -0.000001037 -0.000000497 23 6 -0.000000285 -0.000001321 -0.000000736 24 6 -0.000000446 -0.000001106 -0.000000821 25 6 -0.000000420 -0.000000690 -0.000000595 26 6 -0.000000013 0.000000513 0.000000207 27 6 -0.000000194 0.000000315 0.000000046 28 6 -0.000000343 0.000000590 0.000000066 29 6 -0.000000070 0.000000890 0.000000321 30 6 0.000000075 0.000001078 0.000000605 31 6 0.000000046 0.000000952 0.000000430 32 1 0.000001011 -0.000001125 0.000000114 33 1 0.000000889 0.000000252 0.000000584 34 1 -0.000000173 -0.000000160 -0.000000095 35 1 -0.000000019 0.000000956 0.000000388 36 1 -0.000000007 0.000000264 0.000000115 37 1 0.000000123 -0.000000505 -0.000000122 38 1 -0.000000001 -0.000001195 -0.000000494 39 1 -0.000000594 -0.000001309 -0.000000953 40 1 -0.000000490 -0.000000597 -0.000000552 41 1 -0.000000339 0.000000051 -0.000000156 42 1 -0.000000149 0.000001047 0.000000369 43 1 0.000000206 0.000001388 0.000000720 44 1 0.000000643 0.000000465 0.000000623 45 1 0.000000522 0.000000060 0.000000308 46 1 -0.000000768 0.000000539 -0.000000231 47 1 -0.000000772 0.000001024 -0.000000031 48 1 -0.000000676 0.000000980 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002040 RMS 0.000000606 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 0.000000045 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 82 DE= 4.55D-12 DEPred=-1.73D-11 R=-2.62D-01 Trust test=-2.62D-01 RLast= 9.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00191 0.00256 0.00307 0.00400 0.00500 Eigenvalues --- 0.00796 0.00942 0.01205 0.01425 0.01625 Eigenvalues --- 0.01798 0.01920 0.02041 0.02068 0.02080 Eigenvalues --- 0.02128 0.02141 0.02164 0.02175 0.02185 Eigenvalues --- 0.02193 0.02202 0.02208 0.02229 0.02233 Eigenvalues --- 0.02240 0.02253 0.02267 0.02300 0.02398 Eigenvalues --- 0.02485 0.02495 0.03110 0.04627 0.04636 Eigenvalues --- 0.04885 0.05105 0.05452 0.05539 0.05580 Eigenvalues --- 0.05758 0.06013 0.06559 0.06721 0.07121 Eigenvalues --- 0.07417 0.08533 0.08571 0.09860 0.12608 Eigenvalues --- 0.15008 0.15540 0.15809 0.15873 0.15955 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16020 0.16112 0.16185 0.16887 0.18450 Eigenvalues --- 0.18882 0.19300 0.20693 0.22005 0.22080 Eigenvalues --- 0.22306 0.22960 0.23004 0.23363 0.23853 Eigenvalues --- 0.23979 0.24583 0.24762 0.24843 0.24973 Eigenvalues --- 0.25076 0.25124 0.25817 0.26129 0.26606 Eigenvalues --- 0.27396 0.29304 0.29394 0.29488 0.31121 Eigenvalues --- 0.32435 0.33488 0.34426 0.34479 0.34520 Eigenvalues --- 0.34580 0.34689 0.34816 0.35298 0.35350 Eigenvalues --- 0.35414 0.35443 0.35473 0.35491 0.35604 Eigenvalues --- 0.35695 0.35962 0.36047 0.36367 0.36906 Eigenvalues --- 0.39715 0.40386 0.40942 0.41787 0.42335 Eigenvalues --- 0.42862 0.44176 0.45361 0.45673 0.46534 Eigenvalues --- 0.46709 0.46818 0.47507 0.47538 0.47897 Eigenvalues --- 0.47995 0.48369 0.49100 0.50768 0.51428 Eigenvalues --- 0.52246 0.53732 0.54101 0.56084 0.59242 Eigenvalues --- 0.63555 0.67547 1.25973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-4.41701127D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91366673D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 -0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11911 -0.00000 0.00000 -0.00000 -0.00000 2.11911 A80 2.08132 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08307 -0.00000 0.00000 -0.00000 -0.00000 2.08307 A82 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14198 0.00000 0.00000 0.00000 0.00000 3.14198 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11675 -0.00000 0.00000 -0.00001 -0.00001 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11245 0.00000 0.00000 -0.00000 -0.00000 -3.11245 D5 1.28153 0.00000 0.00000 -0.00000 -0.00000 1.28153 D6 -0.82130 -0.00000 0.00000 -0.00000 -0.00000 -0.82131 D7 -2.92051 0.00000 0.00000 -0.00000 -0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11642 -0.00000 0.00000 -0.00000 -0.00000 3.11642 D10 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 D11 -3.13235 0.00000 0.00000 -0.00000 -0.00000 -3.13235 D12 -3.11433 0.00000 0.00000 0.00000 0.00000 -3.11433 D13 0.03879 0.00000 0.00000 0.00001 0.00001 0.03879 D14 -1.55499 -0.00000 0.00000 -0.00002 -0.00002 -1.55501 D15 2.58201 -0.00000 0.00000 -0.00002 -0.00002 2.58199 D16 0.54352 -0.00000 0.00000 -0.00002 -0.00002 0.54350 D17 1.55413 -0.00000 0.00000 -0.00002 -0.00002 1.55411 D18 -0.59205 -0.00000 0.00000 -0.00002 -0.00002 -0.59207 D19 -2.63054 -0.00000 0.00000 -0.00002 -0.00002 -2.63056 D20 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D21 3.13369 0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D23 -3.13485 0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00194 -0.00000 0.00000 0.00000 0.00000 0.00194 D25 3.13150 0.00000 0.00000 -0.00000 -0.00000 3.13150 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00001 0.00001 -3.12396 D28 0.01391 0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14158 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-0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000208 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.948445D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979385 6.699118 2 9 0 -1.993587 10.817065 2.790059 3 9 0 2.391069 9.345635 -0.041705 4 8 0 1.083792 8.428313 4.480284 5 7 0 1.110961 11.214344 5.090830 6 7 0 2.125211 10.941048 5.939625 7 7 0 2.681805 12.650500 4.565855 8 7 0 -0.489285 7.380115 6.492279 9 7 0 3.766242 4.199943 11.972470 10 6 0 3.039721 11.827056 5.584923 11 6 0 1.460338 12.231164 4.281556 12 6 0 -0.109731 10.439021 5.114064 13 6 0 -0.053230 9.196322 4.182438 14 6 0 -1.352503 8.344424 4.379586 15 6 0 -1.369615 7.119280 3.455854 16 6 0 -1.475251 7.895616 5.810159 17 6 0 -2.183640 7.277649 8.054227 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981169 4.681997 11.262305 20 6 0 0.123672 6.433772 8.681939 21 6 0 -0.110555 6.363025 10.063670 22 6 0 0.820044 5.787200 10.912886 23 6 0 2.016357 5.273850 10.389999 24 6 0 2.265954 5.345830 9.012367 25 6 0 1.325540 5.921061 8.171991 26 6 0 0.071670 9.646019 2.730611 27 6 0 1.188202 9.284992 1.974452 28 6 0 1.302791 9.709719 0.659448 29 6 0 0.338848 10.493379 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883993 6.085720 33 1 0 0.802751 12.631560 3.522647 34 1 0 0.898806 7.980887 5.329979 35 1 0 -2.210903 8.979288 4.143889 36 1 0 -2.733836 7.069990 8.960794 37 1 0 -1.020654 6.776432 10.485648 38 1 0 0.630867 5.739944 11.979857 39 1 0 3.190936 4.948829 8.607961 40 1 0 1.514061 5.969928 7.105435 41 1 0 1.960914 8.672301 2.421527 42 1 0 0.461927 10.806424 -0.986574 43 1 0 -1.566286 11.471870 0.357104 44 1 0 -0.941647 11.087926 4.835971 45 1 0 -0.251924 10.115143 6.146428 46 1 0 -0.489831 6.497035 3.635493 47 1 0 -2.264920 6.519247 3.637495 48 1 0 -1.371372 7.427253 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927244 0.000000 3 F 8.717677 5.423025 0.000000 4 O 4.639108 4.246559 4.795710 0.000000 5 N 5.446915 3.884533 5.610139 2.852275 0.000000 6 N 5.938296 5.186486 6.196155 3.086757 1.350499 7 N 7.632948 5.326747 5.677700 4.515289 2.192189 8 N 2.556056 5.270862 7.406258 2.760691 4.384764 9 N 9.349247 12.699551 13.141904 9.011520 10.178866 10 C 7.218613 5.845129 6.183619 4.073983 2.083185 11 C 6.596215 4.019184 5.280447 3.826612 1.345701 12 C 4.088701 3.015432 5.833648 2.422627 1.446290 13 C 4.036804 2.886263 4.882651 1.404054 2.500585 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715550 3.808705 5.597528 2.963482 5.059243 16 C 1.737248 4.233739 7.162074 2.932752 4.268475 17 C 1.714648 6.346263 9.526208 4.977269 5.927368 18 C 2.543235 6.358898 8.775635 4.072377 5.347424 19 C 8.188895 11.583013 12.242482 7.976887 9.179125 20 C 3.982879 7.642663 9.472169 4.749097 6.060088 21 C 4.699297 8.734397 10.829251 6.071744 7.053831 22 C 6.073851 9.959738 11.624700 6.958693 7.964601 23 C 6.764699 10.225750 11.204476 6.763508 8.011891 24 C 6.297188 9.316395 9.899005 5.607047 7.152057 25 C 4.981853 7.997040 8.962581 4.469167 6.128494 26 C 5.267919 2.374904 3.627062 2.359779 3.018344 27 C 6.424960 3.624395 2.348501 2.650282 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683785 29 C 7.843985 3.617370 2.352932 4.949672 5.156115 30 C 6.931677 2.343710 3.610208 4.799895 4.715293 31 C 5.611309 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920111 6.824068 4.796504 3.125377 33 H 6.777332 3.413002 5.101437 4.320109 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249223 35 H 2.845766 2.292925 6.231497 3.357343 4.114238 36 H 2.448639 7.257170 10.606046 6.041051 6.850895 37 H 4.423486 8.746165 11.360713 6.574328 7.303623 38 H 6.770152 10.822074 12.673487 7.979728 8.812391 39 H 7.122453 9.755176 9.735933 5.795220 7.480186 40 H 4.926383 7.377045 7.952744 3.622182 5.632497 41 H 6.561039 4.513746 2.589579 2.251079 3.782801 42 H 8.877448 4.504732 2.597744 5.994053 6.125559 43 H 7.374030 2.555509 4.510054 5.769469 5.444458 44 H 4.150931 2.316398 6.159083 3.361913 2.072229 45 H 3.497182 3.845945 6.772780 2.721318 2.044502 46 H 4.208559 4.651742 5.471371 2.630551 5.189754 47 H 3.463570 4.388965 6.572916 3.945720 5.962608 48 H 4.611335 3.467616 4.882061 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452107 6.445454 0.000000 9 N 9.194058 11.289192 7.632529 0.000000 10 C 1.321798 1.358184 5.749126 9.975040 0.000000 11 C 2.203554 1.322366 5.676355 11.356402 2.087228 12 C 2.434861 3.603310 3.376455 10.049229 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295820 14 C 4.612014 5.903611 2.477602 10.051376 5.733514 15 C 5.743591 6.945538 3.172206 10.364955 6.792519 16 C 4.717493 6.437261 1.305051 8.894117 5.990986 17 C 6.038065 8.044179 2.306734 7.760541 7.353778 18 C 5.252271 7.378216 1.378668 6.862484 6.559762 19 C 8.260708 10.412929 6.486681 1.163207 9.126223 20 C 5.642870 7.882505 2.462903 5.393135 6.868941 21 C 6.554746 8.806565 3.732658 4.832390 7.735569 22 C 7.280037 9.531833 4.877857 3.510297 8.354281 23 C 7.206581 9.422230 5.089873 2.592217 8.190270 24 C 6.384984 8.561694 4.252117 3.510859 7.372406 25 C 5.551864 7.754290 2.871212 4.833520 6.671739 26 C 4.023917 4.382674 4.427092 11.345553 4.659758 27 C 4.398080 4.502540 5.182015 11.509317 4.788080 28 C 5.483869 5.080344 6.531502 12.822273 5.635632 29 C 6.176473 5.530730 7.208145 13.915480 6.306682 30 C 5.916763 5.429110 6.690576 13.790394 6.209234 31 C 4.909449 4.874155 5.366030 12.572103 5.435023 32 H 2.101052 2.151162 6.370068 9.682548 1.081941 33 H 3.232416 2.149299 6.169745 12.299348 3.147101 34 H 3.261640 5.056507 1.907528 8.163358 4.409255 35 H 5.086753 6.131431 3.322087 10.947835 6.144543 36 H 6.908176 8.932343 3.350784 7.717407 8.207322 37 H 6.921475 9.124517 4.073546 5.635895 8.124810 38 H 8.109806 10.340675 5.835958 3.493170 9.151540 39 H 6.645486 8.712840 4.891961 3.494529 7.514760 40 H 5.142436 7.241763 2.525466 5.647407 6.240635 41 H 4.189418 4.576450 4.923845 10.699613 4.596018 42 H 7.124385 6.257631 8.281162 14.916464 7.132411 43 H 6.713677 6.095001 7.452702 14.704880 6.976500 44 H 3.262705 3.955250 4.086056 10.978987 4.118074 45 H 2.525007 4.187244 2.767008 9.223775 3.752447 46 H 5.647719 6.984983 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470413 10.546369 7.752711 48 H 6.086797 6.954801 4.179248 11.326967 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392783 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900997 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214495 4.789565 4.817749 3.915583 4.672553 18 C 6.680886 4.387790 4.270168 3.670775 4.346705 19 C 10.393926 8.972060 8.928114 8.919972 9.263387 20 C 7.399986 5.369006 5.282848 4.933551 5.478302 21 C 8.386632 6.411891 6.528380 6.146315 6.769075 22 C 9.268721 7.492013 7.594975 7.344615 7.885199 23 C 9.275044 7.683406 7.629074 7.543388 7.934278 24 C 8.392700 6.839681 6.597963 6.599050 6.872941 25 C 7.414247 5.641178 5.342740 5.237074 5.562511 26 C 3.319157 2.518453 1.525002 2.538018 2.997947 27 C 3.751895 3.587976 2.534604 3.622777 3.664326 28 C 4.416126 4.729768 3.809702 4.770120 4.655321 29 C 4.715267 5.090069 4.354538 5.125933 5.093477 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114030 2.564716 3.127938 3.614971 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601234 4.874320 5.925273 34 H 4.413544 2.665744 1.923669 2.470586 3.066013 35 H 4.906288 2.736235 2.168904 1.093369 2.154248 36 H 8.131672 5.747489 5.877042 4.951741 5.671675 37 H 8.625554 6.564926 6.820720 6.312901 7.046794 38 H 10.103851 8.352779 8.556534 8.275336 8.863583 39 H 8.645528 7.296844 6.939096 7.074748 7.214823 40 H 6.868788 5.155099 4.627086 4.613639 4.791245 41 H 4.046701 3.828659 2.726203 3.862672 3.817608 42 H 5.547963 6.138367 5.438428 6.176509 6.056793 43 H 5.013811 5.081042 4.701132 5.099704 5.346585 44 H 2.717333 1.091099 2.189648 2.811386 4.223509 45 H 3.299566 1.091280 2.177376 2.732846 4.178948 46 H 6.091042 4.227281 2.788534 2.170420 1.092464 47 H 6.849698 4.710597 3.515007 2.171285 1.092981 48 H 5.882891 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028544 2.502848 3.717706 1.403228 22 C 5.979266 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764113 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236187 6.550398 10.519814 7.365667 28 C 6.126852 8.529533 7.903410 11.853924 8.745428 29 C 6.579276 8.992561 8.553449 12.907453 9.546681 30 C 5.875431 8.224404 7.967954 12.731050 9.097490 31 C 4.534316 6.862769 6.616152 11.491816 7.770047 32 H 6.777138 7.955806 7.073274 8.927366 7.172770 33 H 5.731594 7.623524 7.225564 11.306784 8.092714 34 H 2.423631 4.173433 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216019 6.607627 2.940729 37 H 4.829019 2.741452 2.729871 4.583060 2.163392 38 H 6.866427 5.069176 4.648109 2.675454 3.408065 39 H 6.187450 5.883544 4.634032 2.675957 3.408612 40 H 3.784441 4.035261 2.687820 4.592466 2.152603 41 H 4.888077 7.130897 6.269363 9.753092 6.897770 42 H 7.643366 10.059193 9.629702 13.924446 10.616715 43 H 6.521786 8.787396 8.671921 13.627367 9.876298 44 H 3.380033 5.139838 5.009020 9.885453 6.130866 45 H 2.556541 3.927161 3.540192 8.132906 4.485798 46 H 2.766994 4.796202 4.187644 8.573824 5.083995 47 H 2.690435 4.482109 4.395357 9.435818 5.582033 48 H 3.436360 5.706858 5.403215 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036480 9.077455 9.031273 7.922561 6.712386 27 C 8.698282 9.605503 9.359301 8.137001 7.052969 28 C 10.081533 10.988731 10.717730 9.473250 8.413843 29 C 10.846831 11.853707 11.708771 10.518601 9.377761 30 C 10.332356 11.439383 11.457455 10.361839 9.131771 31 C 8.978989 10.110014 10.189889 9.146946 7.885047 32 H 7.948454 8.400359 8.132903 7.369509 6.859028 33 H 9.105693 10.072795 10.137517 9.239039 8.180495 34 H 5.103343 5.998943 5.846432 4.729968 3.535819 35 H 6.804418 8.074366 8.403207 7.546280 6.171287 36 H 2.932190 4.252796 5.275706 5.288978 4.291944 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084641 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247793 9.040386 8.663088 7.389021 6.406314 42 H 11.923901 12.919675 12.745667 11.534791 10.415945 43 H 11.065119 12.224344 12.325167 11.275105 10.012322 44 H 7.095367 8.254099 8.567408 7.791191 6.554820 45 H 5.426155 6.526817 6.825768 6.107345 4.917482 46 H 6.440750 7.428330 7.307565 6.150642 4.920074 47 H 6.779485 7.936259 8.091764 7.127059 5.814713 48 H 7.831980 8.935015 8.935038 7.822235 6.540020 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446002 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627985 5.616688 6.436703 7.198460 7.208003 33 H 3.174154 3.707424 4.121298 4.109425 3.623701 34 H 3.195862 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302190 8.312496 9.600775 10.033373 9.220648 37 H 8.340761 9.143980 10.514598 11.166470 10.527505 38 H 10.055778 10.629492 12.015084 12.850795 12.390360 39 H 8.144732 8.174148 9.455687 10.593220 10.578456 40 H 5.893490 6.117419 7.455294 8.467898 8.313836 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745624 3.996888 4.937641 4.995525 4.059895 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324184 3.653431 4.731985 5.436510 5.219835 47 H 4.007343 4.726427 5.637060 5.957003 5.402464 48 H 2.666406 3.192193 3.926362 4.232192 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472058 0.000000 33 H 3.117165 4.163173 0.000000 34 H 4.434974 5.040313 4.990435 0.000000 35 H 2.835358 7.123707 4.775682 3.474752 0.000000 36 H 7.860925 8.760482 8.544703 5.216190 5.207826 37 H 9.150419 8.403827 9.278508 5.631692 6.818150 38 H 11.044760 9.155416 10.910927 7.022428 8.942673 39 H 9.441219 7.423482 9.517784 5.019203 8.084083 40 H 7.126846 6.494722 7.597346 2.752223 5.630484 41 H 3.369651 5.280842 4.269606 3.172574 4.523807 42 H 3.390748 7.979716 4.876510 6.933496 6.066637 43 H 2.136503 7.996127 4.120422 6.556914 4.579108 44 H 2.813039 5.156231 2.674051 3.644860 2.556627 45 H 4.109387 4.602895 3.785356 2.558480 3.022900 46 H 4.246920 7.426668 6.270239 2.646018 3.063027 47 H 4.426127 8.601575 6.839896 3.874281 2.512201 48 H 3.062285 7.887495 5.749372 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312217 0.000000 38 H 4.712216 2.456519 0.000000 39 H 6.302915 4.960174 4.306913 0.000000 40 H 4.764150 4.301287 4.959125 2.472274 0.000000 41 H 8.207929 8.804210 10.086100 7.324559 5.426001 42 H 11.096124 12.249520 13.922143 11.567800 9.485741 43 H 9.734639 11.177309 13.144232 11.543737 9.235793 44 H 6.030748 7.107325 9.061391 8.306303 6.113499 45 H 4.832546 5.528722 7.345106 6.678565 4.606648 46 H 5.807122 6.876369 8.453257 6.377336 4.041524 47 H 5.372217 6.965022 8.864981 7.545734 5.158396 48 H 6.703002 8.111955 9.924057 8.087246 5.702680 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482148 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494518 6.390633 6.054385 4.766715 4.410454 47 H 4.896111 6.870051 5.981433 4.905123 4.824663 48 H 3.557313 5.128274 4.538815 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293475 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695385476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000023 -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 1276. 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 3.11D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2423 1733. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000084 0.000000726 0.000000282 2 9 0.000000293 0.000001097 0.000000664 3 9 -0.000000452 0.000000366 -0.000000123 4 8 -0.000000154 -0.000000025 -0.000000245 5 7 0.000000763 0.000000016 0.000000227 6 7 0.000000868 -0.000000654 0.000000285 7 7 0.000000822 -0.000000475 0.000000233 8 7 -0.000000339 0.000000089 -0.000000069 9 7 -0.000000447 -0.000002037 -0.000001172 10 6 0.000000883 -0.000000932 0.000000351 11 6 0.000000913 -0.000000053 0.000000530 12 6 0.000000489 0.000000043 0.000000365 13 6 0.000000124 0.000000452 0.000000135 14 6 -0.000000193 0.000000598 0.000000199 15 6 -0.000000601 0.000000782 -0.000000016 16 6 0.000000004 0.000000426 0.000000071 17 6 0.000000021 0.000000301 0.000000060 18 6 -0.000000097 -0.000000127 -0.000000026 19 6 -0.000000324 -0.000001739 -0.000000931 20 6 -0.000000201 -0.000000464 -0.000000284 21 6 -0.000000019 -0.000000644 -0.000000389 22 6 0.000000003 -0.000001069 -0.000000575 23 6 -0.000000409 -0.000001246 -0.000000753 24 6 -0.000000522 -0.000001126 -0.000000775 25 6 -0.000000369 -0.000000767 -0.000000497 26 6 0.000000013 0.000000514 0.000000243 27 6 -0.000000199 0.000000355 0.000000002 28 6 -0.000000259 0.000000499 0.000000154 29 6 -0.000000099 0.000000927 0.000000302 30 6 0.000000094 0.000001099 0.000000488 31 6 0.000000116 0.000000917 0.000000498 32 1 0.000001042 -0.000001106 0.000000120 33 1 0.000000952 0.000000170 0.000000683 34 1 -0.000000207 -0.000000165 -0.000000038 35 1 -0.000000045 0.000000954 0.000000380 36 1 0.000000049 0.000000250 0.000000160 37 1 0.000000114 -0.000000437 -0.000000125 38 1 0.000000028 -0.000001173 -0.000000504 39 1 -0.000000621 -0.000001339 -0.000000933 40 1 -0.000000530 -0.000000616 -0.000000586 41 1 -0.000000335 0.000000071 -0.000000183 42 1 -0.000000145 0.000001041 0.000000373 43 1 0.000000191 0.000001389 0.000000729 44 1 0.000000637 0.000000468 0.000000539 45 1 0.000000519 0.000000073 0.000000385 46 1 -0.000000807 0.000000551 -0.000000249 47 1 -0.000000798 0.000001022 -0.000000020 48 1 -0.000000680 0.000000999 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002037 RMS 0.000000607 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 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= 2.82D-11 DEPred=-1.95D-11 R=-1.45D+00 Trust test=-1.45D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00190 0.00263 0.00304 0.00397 0.00476 Eigenvalues --- 0.00801 0.00946 0.01220 0.01419 0.01627 Eigenvalues --- 0.01797 0.01921 0.02042 0.02068 0.02081 Eigenvalues --- 0.02128 0.02141 0.02165 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02228 0.02233 Eigenvalues --- 0.02241 0.02254 0.02267 0.02300 0.02400 Eigenvalues --- 0.02485 0.02496 0.03114 0.04634 0.04636 Eigenvalues --- 0.04909 0.05108 0.05447 0.05539 0.05582 Eigenvalues --- 0.05734 0.06022 0.06578 0.06720 0.07122 Eigenvalues --- 0.07417 0.08541 0.08568 0.09873 0.12612 Eigenvalues --- 0.15031 0.15552 0.15819 0.15876 0.15956 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16020 0.16113 0.16184 0.16878 0.18485 Eigenvalues --- 0.18921 0.19294 0.20778 0.22010 0.22134 Eigenvalues --- 0.22333 0.22964 0.23037 0.23353 0.23848 Eigenvalues --- 0.23979 0.24584 0.24771 0.24849 0.24971 Eigenvalues --- 0.25078 0.25122 0.25813 0.26130 0.26610 Eigenvalues --- 0.27407 0.29305 0.29384 0.29488 0.31115 Eigenvalues --- 0.32456 0.33477 0.34441 0.34487 0.34522 Eigenvalues --- 0.34591 0.34688 0.34818 0.35304 0.35355 Eigenvalues --- 0.35414 0.35443 0.35473 0.35491 0.35610 Eigenvalues --- 0.35697 0.35961 0.36038 0.36373 0.36912 Eigenvalues --- 0.39721 0.40411 0.40949 0.41788 0.42340 Eigenvalues --- 0.42882 0.44203 0.45362 0.45776 0.46527 Eigenvalues --- 0.46734 0.46821 0.47506 0.47540 0.47915 Eigenvalues --- 0.48004 0.48353 0.49123 0.50794 0.51480 Eigenvalues --- 0.52301 0.53746 0.54107 0.56066 0.59261 Eigenvalues --- 0.63545 0.67584 1.26006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.47165157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89806698D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 -0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.694803D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979391 6.699118 2 9 0 -1.993587 10.817057 2.790058 3 9 0 2.391080 9.345647 -0.041700 4 8 0 1.083796 8.428312 4.480285 5 7 0 1.110953 11.214349 5.090828 6 7 0 2.125215 10.941052 5.939610 7 7 0 2.681777 12.650528 4.565858 8 7 0 -0.489283 7.380108 6.492277 9 7 0 3.766232 4.199923 11.972469 10 6 0 3.039712 11.827073 5.584911 11 6 0 1.460311 12.231184 4.281565 12 6 0 -0.109733 10.439017 5.114066 13 6 0 -0.053226 9.196319 4.182439 14 6 0 -1.352498 8.344418 4.379583 15 6 0 -1.369604 7.119273 3.455853 16 6 0 -1.475247 7.895612 5.810157 17 6 0 -2.183635 7.277657 8.054229 18 6 0 -0.864002 7.030442 7.772138 19 6 0 2.981161 4.681982 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110538 6.363059 10.063674 22 6 0 0.820059 5.787230 10.912891 23 6 0 2.016352 5.273840 10.389998 24 6 0 2.265933 5.345785 9.012362 25 6 0 1.325523 5.921021 8.171986 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188209 9.284997 1.974455 28 6 0 1.302799 9.709726 0.659452 29 6 0 0.338854 10.493383 0.044094 30 6 0 -0.779690 10.860658 0.785680 31 6 0 -0.892154 10.436133 2.099933 32 1 0 3.997086 11.884014 6.085698 33 1 0 0.802713 12.631583 3.522668 34 1 0 0.898810 7.980884 5.329979 35 1 0 -2.210899 8.979279 4.143884 36 1 0 -2.733830 7.070002 8.960798 37 1 0 -1.020621 6.776498 10.485654 38 1 0 0.630894 5.740001 11.979865 39 1 0 3.190900 4.948752 8.607952 40 1 0 1.514030 5.969861 7.105426 41 1 0 1.960923 8.672309 2.421530 42 1 0 0.461934 10.806429 -0.986571 43 1 0 -1.566284 11.471867 0.357105 44 1 0 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6.346257 9.526209 4.977267 5.927361 18 C 2.543235 6.358895 8.775636 4.072377 5.347424 19 C 8.188894 11.583015 12.242486 7.976889 9.179140 20 C 3.982879 7.642661 9.472172 4.749098 6.060094 21 C 4.699298 8.734385 10.829243 6.071733 7.053812 22 C 6.073852 9.959728 11.624693 6.958684 7.964588 23 C 6.764698 10.225750 11.204479 6.763510 8.011904 24 C 6.297186 9.316405 9.899020 5.607062 7.152094 25 C 4.981851 7.997050 8.962595 4.469183 6.128532 26 C 5.267916 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035933 4.683780 29 C 7.843983 3.617370 2.352932 4.949672 5.156109 30 C 6.931673 2.343710 3.610207 4.799895 4.715287 31 C 5.611304 1.354449 4.068829 3.688062 3.682868 32 H 8.006219 6.920101 6.824043 4.796507 3.125377 33 H 6.777310 3.412992 5.101471 4.320131 2.136046 34 H 4.099658 4.781322 5.739720 0.977953 3.249230 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257163 10.606047 6.041049 6.850886 37 H 4.423487 8.746141 11.360696 6.574308 7.303580 38 H 6.770154 10.822059 12.673474 7.979714 8.812364 39 H 7.122451 9.755194 9.735958 5.795244 7.480244 40 H 4.926379 7.377065 7.952770 3.622215 5.632560 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994053 6.125553 43 H 7.374025 2.555508 4.510054 5.769469 5.444452 44 H 4.150911 2.316399 6.159085 3.361913 2.072228 45 H 3.497173 3.845949 6.772778 2.721316 2.044502 46 H 4.208566 4.651743 5.471377 2.630549 5.189757 47 H 3.463581 4.388965 6.572920 3.945718 5.962609 48 H 4.611341 3.467619 4.882064 3.365496 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452119 6.445467 0.000000 9 N 9.194082 11.289228 7.632528 0.000000 10 C 1.321798 1.358184 5.749140 9.975076 0.000000 11 C 2.203554 1.322365 5.676364 11.356427 2.087228 12 C 2.434862 3.603310 3.376455 10.049233 3.473816 13 C 3.298083 4.422535 2.970542 10.011833 4.295819 14 C 4.612015 5.903614 2.477601 10.051375 5.733516 15 C 5.743588 6.945544 3.172203 10.364949 6.792520 16 C 4.717499 6.437264 1.305051 8.894116 5.990992 17 C 6.038068 8.044173 2.306734 7.760539 7.353780 18 C 5.252280 7.378221 1.378668 6.862484 6.559772 19 C 8.260731 10.412961 6.486681 1.163207 9.126257 20 C 5.642883 7.882519 2.462903 5.393134 6.868958 21 C 6.554733 8.806548 3.732655 4.832391 7.735558 22 C 7.280030 9.531825 4.877854 3.510297 8.354277 23 C 7.206601 9.422258 5.089872 2.592218 8.190299 24 C 6.385031 8.561752 4.252119 3.510859 7.372466 25 C 5.551912 7.754345 2.871215 4.833519 6.671796 26 C 4.023905 4.382675 4.427093 11.345556 4.659749 27 C 4.398062 4.502545 5.182017 11.509321 4.788069 28 C 5.483849 5.080345 6.531503 12.822277 5.635616 29 C 6.176456 5.530725 7.208145 13.915484 6.306665 30 C 5.916750 5.429100 6.690577 13.790397 6.209219 31 C 4.909438 4.874148 5.366030 12.572106 5.435012 32 H 2.101052 2.151162 6.370085 9.682593 1.081941 33 H 3.232416 2.149299 6.169751 12.299369 3.147101 34 H 3.261643 5.056524 1.907529 8.163360 4.409266 35 H 5.086754 6.131428 3.322087 10.947835 6.144543 36 H 6.908178 8.932333 3.350784 7.717404 8.207321 37 H 6.921439 9.124472 4.073540 5.635896 8.124771 38 H 8.109784 10.340649 5.835955 3.493170 9.151518 39 H 6.645554 8.712927 4.891965 3.494528 7.514848 40 H 5.142510 7.241847 2.525472 5.647407 6.240721 41 H 4.189400 4.576462 4.923847 10.699617 4.596010 42 H 7.124367 6.257625 8.281163 14.916468 7.132392 43 H 6.713665 6.094987 7.452702 14.704883 6.976484 44 H 3.262708 3.955246 4.086052 10.978988 4.118073 45 H 2.525012 4.187243 2.767008 9.223776 3.752450 46 H 5.647715 6.984994 2.990156 9.638247 6.683351 47 H 6.642694 7.932483 3.470410 10.546361 7.752713 48 H 6.086790 6.954805 4.179245 11.326960 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901004 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969526 2.522588 1.504339 2.481252 17 C 7.214484 4.789554 4.817745 3.915583 4.672558 18 C 6.680887 4.387784 4.270167 3.670775 4.346705 19 C 10.393948 8.972063 8.928116 8.919971 9.263381 20 C 7.399993 5.369003 5.282847 4.933551 5.478300 21 C 8.386612 6.411869 6.528368 6.146311 6.769077 22 C 9.268708 7.491996 7.594966 7.344612 7.885200 23 C 9.275062 7.683407 7.629076 7.543387 7.934273 24 C 8.392746 6.839701 6.597975 6.599052 6.872931 25 C 7.414291 5.641199 5.342754 5.237076 5.562502 26 C 3.319163 2.518453 1.525002 2.538019 2.997949 27 C 3.751908 3.587976 2.534604 3.622778 3.664329 28 C 4.416137 4.729767 3.809702 4.770121 4.655324 29 C 4.715271 5.090069 4.354538 5.125933 5.093481 30 C 4.372317 4.400176 3.851719 4.424445 4.634197 31 C 3.676387 3.114031 2.564716 3.127938 3.614973 32 H 3.132196 4.460723 5.220261 6.637591 7.643311 33 H 1.081055 2.858750 3.601245 4.874323 5.925283 34 H 4.413560 2.665744 1.923670 2.470586 3.066010 35 H 4.906285 2.736236 2.168904 1.093369 2.154248 36 H 8.131657 5.747477 5.877038 4.951741 5.671680 37 H 8.625506 6.564886 6.820698 6.312893 7.046800 38 H 10.103822 8.352753 8.556519 8.275331 8.863586 39 H 8.645599 7.296878 6.939118 7.074752 7.214810 40 H 6.868860 5.155140 4.627113 4.613645 4.791229 41 H 4.046719 3.828658 2.726203 3.862673 3.817611 42 H 5.547967 6.138367 5.438428 6.176510 6.056796 43 H 5.013804 5.081043 4.701132 5.099703 5.346587 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177376 2.732849 4.178949 46 H 6.091054 4.227280 2.788534 2.170420 1.092464 47 H 6.849703 4.710597 3.515007 2.171285 1.092981 48 H 5.882898 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424894 23 C 6.327708 5.206822 4.270279 1.429010 2.800917 24 C 5.545463 4.944574 3.764667 2.452432 2.425319 25 C 4.161917 3.764109 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756190 10.290605 6.763102 27 C 4.872064 7.236187 6.550398 10.519818 7.365669 28 C 6.126853 8.529532 7.903411 11.853928 8.745429 29 C 6.579276 8.992559 8.553449 12.907456 9.546682 30 C 5.875430 8.224401 7.967952 12.731052 9.097489 31 C 4.534315 6.862765 6.616149 11.491818 7.770046 32 H 6.777146 7.955813 7.073289 8.927409 7.172792 33 H 5.731591 7.623506 7.225560 11.306802 8.092716 34 H 2.423631 4.173432 3.158320 7.100100 3.772272 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829014 2.741458 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187453 5.883539 4.634031 2.675956 3.408612 40 H 3.784444 4.035255 2.687819 4.592466 2.152602 41 H 4.888079 7.130899 6.269364 9.753096 6.897772 42 H 7.643366 10.059191 9.629702 13.924450 10.616715 43 H 6.521784 8.787391 8.671919 13.627369 9.876297 44 H 3.380024 5.139821 5.009010 9.885453 6.130859 45 H 2.556540 3.927150 3.540185 8.132907 4.485793 46 H 2.766994 4.796207 4.187643 8.573816 5.083992 47 H 2.690436 4.482117 4.395358 9.435811 5.582032 48 H 3.436360 5.706862 5.403215 10.241549 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036469 9.077446 9.031275 7.922573 6.712399 27 C 8.698272 9.605496 9.359304 8.137015 7.052984 28 C 10.081523 10.988723 10.717732 9.473264 8.413856 29 C 10.846821 11.853699 11.708773 10.518614 9.377774 30 C 10.332345 11.439374 11.457457 10.361850 9.131783 31 C 8.978977 10.110005 10.189890 9.146957 7.885059 32 H 7.948448 8.400361 8.132940 7.369579 6.859092 33 H 9.105668 10.072779 10.137531 9.239081 8.180534 34 H 5.103333 5.998935 5.846433 4.729981 3.535834 35 H 6.804414 8.074363 8.403206 7.546283 6.171291 36 H 2.932195 4.252799 5.275702 5.288971 4.291937 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247785 9.040379 8.663091 7.389036 6.406330 42 H 11.923891 12.919667 12.745669 11.534804 10.415957 43 H 11.065108 12.224334 12.325168 11.275116 10.012333 44 H 7.095342 8.254079 8.567406 7.791206 6.554835 45 H 5.426130 6.526797 6.825767 6.107363 4.917502 46 H 6.440752 7.428330 7.307558 6.150629 4.920061 47 H 6.779493 7.936265 8.091758 7.127044 5.814697 48 H 7.831981 8.935014 8.935033 7.822226 6.540011 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627973 5.616672 6.436681 7.198438 7.207984 33 H 3.174171 3.707453 4.121328 4.109446 3.623710 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600775 10.033371 9.220645 37 H 8.340740 9.143961 10.514579 11.166450 10.527484 38 H 10.055764 10.629479 12.015071 12.850781 12.390345 39 H 8.144754 8.174171 9.455711 10.593242 10.578476 40 H 5.893515 6.117446 7.455320 8.467922 8.313858 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995528 4.059897 45 H 3.463033 4.490934 5.717381 6.142523 5.438012 46 H 3.324187 3.653436 4.731991 5.436515 5.219839 47 H 4.007345 4.726430 5.637063 5.957006 5.402466 48 H 2.666408 3.192196 3.926365 4.232196 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472044 0.000000 33 H 3.117171 4.163172 0.000000 34 H 4.434974 5.040323 4.990452 0.000000 35 H 2.835357 7.123707 4.775677 3.474752 0.000000 36 H 7.860921 8.760488 8.544681 5.216188 5.207827 37 H 9.150397 8.403792 9.278456 5.631674 6.818142 38 H 11.044745 9.155400 10.910894 7.022415 8.942668 39 H 9.441239 7.423581 9.517849 5.019224 8.084089 40 H 7.126869 6.494814 7.597412 2.752257 5.630491 41 H 3.369651 5.280827 4.269639 3.172575 4.523807 42 H 3.390748 7.979692 4.876531 6.933496 6.066636 43 H 2.136503 7.996108 4.120422 6.556915 4.579106 44 H 2.813041 5.156232 2.674041 3.644859 2.556624 45 H 4.109389 4.602899 3.785351 2.558478 3.022905 46 H 4.246923 7.426669 6.270257 2.646014 3.063027 47 H 4.426128 8.601577 6.839902 3.874279 2.512201 48 H 3.062288 7.887489 5.749385 3.741838 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312232 0.000000 38 H 4.712222 2.456521 0.000000 39 H 6.302906 4.960175 4.306913 0.000000 40 H 4.764139 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804193 10.086088 7.324584 5.426031 42 H 11.096122 12.249501 13.922130 11.567822 9.485763 43 H 9.734635 11.177287 13.144217 11.543756 9.235813 44 H 6.030729 7.107281 9.061361 8.306332 6.113532 45 H 4.832534 5.528678 7.345076 6.678596 4.606688 46 H 5.807127 6.876375 8.453260 6.377319 4.041502 47 H 5.372226 6.965039 8.864992 7.545711 5.158368 48 H 6.703008 8.111958 9.924058 8.087234 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995943 4.538487 0.000000 45 H 4.566543 7.201887 6.089708 1.771813 0.000000 46 H 3.494523 6.390638 6.054389 4.766712 4.410452 47 H 4.896114 6.870053 5.981434 4.905119 4.824664 48 H 3.557314 5.128277 4.538819 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692890201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000017 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 3.77D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2754 2737. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1332. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2615 2524. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000677 0.000000375 2 9 0.000000339 0.000001092 0.000000661 3 9 -0.000000417 0.000000337 -0.000000121 4 8 -0.000000095 -0.000000073 -0.000000119 5 7 0.000000585 -0.000000298 0.000000449 6 7 0.000000696 -0.000000501 0.000000166 7 7 0.000001245 -0.000000552 0.000000519 8 7 -0.000000129 0.000000065 -0.000000182 9 7 -0.000000430 -0.000002042 -0.000001157 10 6 0.000000933 -0.000000664 0.000000110 11 6 0.000000905 -0.000000154 0.000000508 12 6 0.000000527 0.000000221 0.000000349 13 6 -0.000000025 0.000000321 0.000000174 14 6 -0.000000187 0.000000623 0.000000166 15 6 -0.000000659 0.000000853 -0.000000017 16 6 -0.000000184 0.000000456 0.000000135 17 6 -0.000000107 0.000000286 0.000000084 18 6 -0.000000168 -0.000000035 -0.000000068 19 6 -0.000000330 -0.000001723 -0.000000934 20 6 -0.000000175 -0.000000491 -0.000000357 21 6 -0.000000076 -0.000000649 -0.000000290 22 6 -0.000000157 -0.000001047 -0.000000495 23 6 -0.000000266 -0.000001325 -0.000000734 24 6 -0.000000425 -0.000001128 -0.000000785 25 6 -0.000000417 -0.000000695 -0.000000594 26 6 -0.000000027 0.000000531 0.000000210 27 6 -0.000000200 0.000000330 0.000000029 28 6 -0.000000297 0.000000571 0.000000058 29 6 -0.000000089 0.000000894 0.000000338 30 6 0.000000085 0.000001084 0.000000564 31 6 0.000000088 0.000000926 0.000000443 32 1 0.000000974 -0.000001138 0.000000101 33 1 0.000000869 0.000000228 0.000000581 34 1 -0.000000162 -0.000000146 -0.000000142 35 1 -0.000000019 0.000000937 0.000000389 36 1 0.000000010 0.000000274 0.000000107 37 1 0.000000133 -0.000000490 -0.000000126 38 1 0.000000008 -0.000001186 -0.000000496 39 1 -0.000000602 -0.000001316 -0.000000952 40 1 -0.000000498 -0.000000599 -0.000000565 41 1 -0.000000328 0.000000048 -0.000000160 42 1 -0.000000148 0.000001047 0.000000370 43 1 0.000000206 0.000001387 0.000000724 44 1 0.000000641 0.000000468 0.000000610 45 1 0.000000529 0.000000047 0.000000324 46 1 -0.000000772 0.000000533 -0.000000234 47 1 -0.000000772 0.000001032 -0.000000025 48 1 -0.000000676 0.000000984 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000605 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 0.000000032 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= 2.55D-11 DEPred=-9.69D-12 R=-2.63D+00 Trust test=-2.63D+00 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 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 --- 0.00191 0.00256 0.00307 0.00399 0.00498 Eigenvalues --- 0.00797 0.00942 0.01208 0.01424 0.01626 Eigenvalues --- 0.01798 0.01921 0.02041 0.02068 0.02081 Eigenvalues --- 0.02128 0.02141 0.02164 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02208 0.02229 0.02233 Eigenvalues --- 0.02240 0.02253 0.02267 0.02300 0.02398 Eigenvalues --- 0.02485 0.02495 0.03111 0.04630 0.04636 Eigenvalues --- 0.04888 0.05106 0.05454 0.05539 0.05581 Eigenvalues --- 0.05756 0.06012 0.06561 0.06719 0.07126 Eigenvalues --- 0.07419 0.08536 0.08571 0.09866 0.12613 Eigenvalues --- 0.15025 0.15544 0.15810 0.15873 0.15955 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16020 0.16112 0.16187 0.16887 0.18449 Eigenvalues --- 0.18894 0.19301 0.20729 0.22005 0.22092 Eigenvalues --- 0.22304 0.22963 0.23002 0.23363 0.23856 Eigenvalues --- 0.23977 0.24581 0.24767 0.24845 0.24973 Eigenvalues --- 0.25077 0.25124 0.25816 0.26138 0.26602 Eigenvalues --- 0.27400 0.29311 0.29400 0.29488 0.31122 Eigenvalues --- 0.32451 0.33483 0.34430 0.34481 0.34520 Eigenvalues --- 0.34580 0.34688 0.34817 0.35300 0.35351 Eigenvalues --- 0.35414 0.35442 0.35473 0.35491 0.35606 Eigenvalues --- 0.35695 0.35963 0.36054 0.36376 0.36913 Eigenvalues --- 0.39717 0.40397 0.40960 0.41795 0.42336 Eigenvalues --- 0.42868 0.44191 0.45361 0.45692 0.46522 Eigenvalues --- 0.46708 0.46818 0.47509 0.47530 0.47904 Eigenvalues --- 0.47998 0.48369 0.49102 0.50794 0.51437 Eigenvalues --- 0.52256 0.53739 0.54100 0.56080 0.59240 Eigenvalues --- 0.63584 0.67562 1.25997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.95398090D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91218027D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 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2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 -0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000022 0.000004 NO Predicted change in Energy=-8.505746D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979385 6.699118 2 9 0 -1.993587 10.817064 2.790059 3 9 0 2.391070 9.345636 -0.041704 4 8 0 1.083792 8.428312 4.480284 5 7 0 1.110961 11.214344 5.090829 6 7 0 2.125212 10.941048 5.939624 7 7 0 2.681803 12.650502 4.565855 8 7 0 -0.489285 7.380115 6.492279 9 7 0 3.766242 4.199942 11.972470 10 6 0 3.039720 11.827056 5.584922 11 6 0 1.460336 12.231165 4.281557 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196322 4.182438 14 6 0 -1.352503 8.344424 4.379586 15 6 0 -1.369614 7.119280 3.455854 16 6 0 -1.475251 7.895616 5.810159 17 6 0 -2.183640 7.277649 8.054227 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681996 11.262305 20 6 0 0.123672 6.433772 8.681939 21 6 0 -0.110554 6.363027 10.063670 22 6 0 0.820045 5.787202 10.912887 23 6 0 2.016357 5.273850 10.389999 24 6 0 2.265953 5.345828 9.012367 25 6 0 1.325539 5.921059 8.171991 26 6 0 0.071670 9.646019 2.730611 27 6 0 1.188202 9.284992 1.974452 28 6 0 1.302792 9.709720 0.659448 29 6 0 0.338848 10.493379 0.044091 30 6 0 -0.779693 10.860660 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997091 11.883994 6.085717 33 1 0 0.802748 12.631562 3.522648 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210903 8.979288 4.143889 36 1 0 -2.733836 7.069990 8.960794 37 1 0 -1.020652 6.776436 10.485648 38 1 0 0.630868 5.739947 11.979857 39 1 0 3.190934 4.948825 8.607960 40 1 0 1.514059 5.969925 7.105434 41 1 0 1.960915 8.672302 2.421527 42 1 0 0.461927 10.806425 -0.986573 43 1 0 -1.566286 11.471870 0.357105 44 1 0 -0.941647 11.087925 4.835971 45 1 0 -0.251924 10.115143 6.146428 46 1 0 -0.489831 6.497034 3.635493 47 1 0 -2.264920 6.519246 3.637495 48 1 0 -1.371372 7.427253 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927244 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639108 4.246559 4.795710 0.000000 5 N 5.446915 3.884532 5.610139 2.852276 0.000000 6 N 5.938297 5.186486 6.196152 3.086757 1.350499 7 N 7.632948 5.326746 5.677700 4.515290 2.192189 8 N 2.556056 5.270862 7.406258 2.760691 4.384765 9 N 9.349247 12.699551 13.141904 9.011520 10.178867 10 C 7.218613 5.845128 6.183617 4.073983 2.083185 11 C 6.596214 4.019183 5.280448 3.826613 1.345701 12 C 4.088701 3.015432 5.833647 2.422627 1.446290 13 C 4.036804 2.886263 4.882651 1.404054 2.500586 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715550 3.808705 5.597528 2.963482 5.059244 16 C 1.737248 4.233738 7.162074 2.932752 4.268475 17 C 1.714648 6.346263 9.526209 4.977269 5.927367 18 C 2.543235 6.358898 8.775635 4.072377 5.347424 19 C 8.188895 11.583013 12.242482 7.976887 9.179126 20 C 3.982879 7.642662 9.472170 4.749097 6.060089 21 C 4.699297 8.734397 10.829251 6.071743 7.053830 22 C 6.073851 9.959738 11.624699 6.958692 7.964600 23 C 6.764699 10.225750 11.204476 6.763508 8.011892 24 C 6.297188 9.316395 9.899006 5.607048 7.152059 25 C 4.981853 7.997040 8.962581 4.469167 6.128496 26 C 5.267919 2.374904 3.627062 2.359779 3.018344 27 C 6.424960 3.624395 2.348501 2.650282 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931677 2.343710 3.610208 4.799895 4.715292 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006219 6.920110 6.824065 4.796505 3.125377 33 H 6.777331 3.413001 5.101440 4.320111 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249223 35 H 2.845766 2.292925 6.231497 3.357343 4.114237 36 H 2.448639 7.257170 10.606046 6.041051 6.850895 37 H 4.423486 8.746163 11.360712 6.574327 7.303621 38 H 6.770152 10.822074 12.673486 7.979727 8.812390 39 H 7.122453 9.755176 9.735935 5.795221 7.480189 40 H 4.926382 7.377046 7.952745 3.622183 5.632500 41 H 6.561039 4.513746 2.589579 2.251079 3.782800 42 H 8.877448 4.504732 2.597744 5.994052 6.125559 43 H 7.374030 2.555509 4.510054 5.769469 5.444458 44 H 4.150930 2.316398 6.159083 3.361913 2.072229 45 H 3.497182 3.845946 6.772780 2.721318 2.044502 46 H 4.208559 4.651741 5.471371 2.630551 5.189754 47 H 3.463570 4.388965 6.572916 3.945719 5.962608 48 H 4.611335 3.467616 4.882062 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452108 6.445455 0.000000 9 N 9.194059 11.289195 7.632529 0.000000 10 C 1.321798 1.358184 5.749127 9.975043 0.000000 11 C 2.203554 1.322366 5.676355 11.356404 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733515 15 C 5.743590 6.945538 3.172206 10.364955 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990987 17 C 6.038066 8.044179 2.306734 7.760541 7.353779 18 C 5.252272 7.378216 1.378668 6.862484 6.559763 19 C 8.260710 10.412931 6.486681 1.163207 9.126225 20 C 5.642871 7.882506 2.462903 5.393135 6.868942 21 C 6.554746 8.806564 3.732658 4.832391 7.735569 22 C 7.280037 9.531833 4.877857 3.510297 8.354281 23 C 7.206582 9.422232 5.089873 2.592217 8.190272 24 C 6.384986 8.561697 4.252117 3.510859 7.372409 25 C 5.551867 7.754293 2.871212 4.833520 6.671742 26 C 4.023916 4.382674 4.427092 11.345553 4.659757 27 C 4.398078 4.502540 5.182015 11.509317 4.788079 28 C 5.483867 5.080343 6.531502 12.822273 5.635630 29 C 6.176472 5.530729 7.208145 13.915480 6.306680 30 C 5.916762 5.429109 6.690576 13.790394 6.209233 31 C 4.909448 4.874154 5.366030 12.572103 5.435022 32 H 2.101052 2.151162 6.370069 9.682551 1.081941 33 H 3.232416 2.149299 6.169745 12.299349 3.147101 34 H 3.261640 5.056508 1.907528 8.163358 4.409256 35 H 5.086753 6.131431 3.322087 10.947835 6.144543 36 H 6.908177 8.932343 3.350784 7.717407 8.207322 37 H 6.921474 9.124515 4.073546 5.635895 8.124808 38 H 8.109805 10.340674 5.835958 3.493170 9.151539 39 H 6.645489 8.712844 4.891961 3.494528 7.514765 40 H 5.142440 7.241767 2.525466 5.647407 6.240640 41 H 4.189416 4.576451 4.923845 10.699613 4.596016 42 H 7.124384 6.257630 8.281162 14.916464 7.132409 43 H 6.713676 6.094999 7.452702 14.704880 6.976498 44 H 3.262705 3.955250 4.086055 10.978986 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752447 46 H 5.647718 6.984984 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470413 10.546369 7.752711 48 H 6.086796 6.954801 4.179248 11.326967 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214494 4.789564 4.817749 3.915583 4.672553 18 C 6.680886 4.387789 4.270168 3.670775 4.346705 19 C 10.393928 8.972059 8.928113 8.919972 9.263387 20 C 7.399987 5.369006 5.282848 4.933551 5.478302 21 C 8.386631 6.411890 6.528379 6.146315 6.769076 22 C 9.268720 7.492012 7.594975 7.344615 7.885200 23 C 9.275045 7.683406 7.629074 7.543388 7.934278 24 C 8.392703 6.839682 6.597963 6.599050 6.872941 25 C 7.414249 5.641178 5.342740 5.237074 5.562511 26 C 3.319157 2.518453 1.525002 2.538018 2.997948 27 C 3.751896 3.587976 2.534604 3.622777 3.664326 28 C 4.416127 4.729767 3.809702 4.770120 4.655322 29 C 4.715267 5.090069 4.354538 5.125933 5.093478 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614971 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601235 4.874320 5.925274 34 H 4.413545 2.665744 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131671 5.747489 5.877042 4.951741 5.671675 37 H 8.625551 6.564924 6.820719 6.312900 7.046795 38 H 10.103849 8.352778 8.556533 8.275336 8.863584 39 H 8.645532 7.296845 6.939097 7.074748 7.214823 40 H 6.868792 5.155101 4.627087 4.613640 4.791245 41 H 4.046702 3.828658 2.726203 3.862672 3.817608 42 H 5.547963 6.138367 5.438428 6.176509 6.056793 43 H 5.013810 5.081043 4.701132 5.099704 5.346585 44 H 2.717333 1.091099 2.189648 2.811386 4.223508 45 H 3.299566 1.091280 2.177376 2.732847 4.178949 46 H 6.091043 4.227281 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882891 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028544 2.502848 3.717706 1.403228 22 C 5.979266 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236187 6.550398 10.519815 7.365667 28 C 6.126852 8.529533 7.903410 11.853924 8.745428 29 C 6.579276 8.992561 8.553449 12.907453 9.546681 30 C 5.875431 8.224404 7.967954 12.731050 9.097490 31 C 4.534316 6.862769 6.616151 11.491816 7.770047 32 H 6.777139 7.955807 7.073275 8.927369 7.172772 33 H 5.731594 7.623523 7.225564 11.306785 8.092714 34 H 2.423631 4.173433 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741452 2.729871 4.583060 2.163391 38 H 6.866427 5.069176 4.648109 2.675454 3.408065 39 H 6.187450 5.883543 4.634032 2.675956 3.408612 40 H 3.784441 4.035261 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269363 9.753092 6.897770 42 H 7.643366 10.059193 9.629702 13.924446 10.616715 43 H 6.521786 8.787395 8.671921 13.627367 9.876298 44 H 3.380032 5.139837 5.009019 9.885452 6.130866 45 H 2.556542 3.927161 3.540191 8.132906 4.485797 46 H 2.766994 4.796203 4.187644 8.573824 5.083995 47 H 2.690435 4.482110 4.395357 9.435818 5.582033 48 H 3.436360 5.706858 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036480 9.077454 9.031273 7.922561 6.712386 27 C 8.698281 9.605503 9.359301 8.137002 7.052970 28 C 10.081532 10.988730 10.717730 9.473251 8.413843 29 C 10.846831 11.853707 11.708771 10.518602 9.377762 30 C 10.332355 11.439382 11.457455 10.361839 9.131771 31 C 8.978988 10.110014 10.189889 9.146947 7.885048 32 H 7.948455 8.400360 8.132905 7.369513 6.859031 33 H 9.105691 10.072794 10.137518 9.239042 8.180497 34 H 5.103343 5.998942 5.846432 4.729969 3.535819 35 H 6.804418 8.074366 8.403206 7.546280 6.171288 36 H 2.932190 4.252796 5.275706 5.288977 4.291944 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247793 9.040386 8.663088 7.389022 6.406315 42 H 11.923900 12.919675 12.745667 11.534792 10.415945 43 H 11.065119 12.224343 12.325167 11.275106 10.012323 44 H 7.095366 8.254098 8.567408 7.791191 6.554820 45 H 5.426154 6.526815 6.825768 6.107346 4.917482 46 H 6.440751 7.428330 7.307565 6.150642 4.920074 47 H 6.779486 7.936260 8.091764 7.127059 5.814712 48 H 7.831980 8.935015 8.935038 7.822235 6.540020 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627983 5.616686 6.436700 7.198458 7.208001 33 H 3.174155 3.707426 4.121301 4.109427 3.623702 34 H 3.195862 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302190 8.312496 9.600775 10.033373 9.220648 37 H 8.340760 9.143979 10.514597 11.166469 10.527504 38 H 10.055778 10.629492 12.015084 12.850794 12.390359 39 H 8.144733 8.174149 9.455688 10.593221 10.578457 40 H 5.893491 6.117420 7.455296 8.467899 8.313837 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745624 3.996888 4.937641 4.995525 4.059895 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324184 3.653431 4.731986 5.436511 5.219835 47 H 4.007344 4.726427 5.637061 5.957004 5.402464 48 H 2.666407 3.192194 3.926362 4.232193 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117165 4.163172 0.000000 34 H 4.434974 5.040313 4.990436 0.000000 35 H 2.835358 7.123707 4.775682 3.474752 0.000000 36 H 7.860925 8.760483 8.544702 5.216190 5.207826 37 H 9.150418 8.403826 9.278505 5.631691 6.818150 38 H 11.044759 9.155417 10.910925 7.022427 8.942672 39 H 9.441220 7.423488 9.517787 5.019204 8.084083 40 H 7.126847 6.494727 7.597349 2.752225 5.630484 41 H 3.369651 5.280840 4.269609 3.172574 4.523807 42 H 3.390748 7.979714 4.876512 6.933496 6.066637 43 H 2.136503 7.996125 4.120422 6.556915 4.579108 44 H 2.813039 5.156231 2.674050 3.644860 2.556627 45 H 4.109387 4.602896 3.785356 2.558480 3.022901 46 H 4.246920 7.426668 6.270241 2.646018 3.063027 47 H 4.426127 8.601575 6.839896 3.874281 2.512202 48 H 3.062285 7.887494 5.749373 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312218 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764149 4.301287 4.959125 2.472274 0.000000 41 H 8.207929 8.804209 10.086100 7.324560 5.426003 42 H 11.096124 12.249519 13.922143 11.567801 9.485742 43 H 9.734639 11.177308 13.144231 11.543738 9.235793 44 H 6.030747 7.107322 9.061390 8.306304 6.113500 45 H 4.832545 5.528719 7.345104 6.678567 4.606650 46 H 5.807122 6.876370 8.453257 6.377336 4.041523 47 H 5.372217 6.965023 8.864982 7.545733 5.158395 48 H 6.703002 8.111955 9.924057 8.087245 5.702679 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482148 5.995940 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494518 6.390633 6.054385 4.766714 4.410454 47 H 4.896111 6.870051 5.981433 4.905122 4.824663 48 H 3.557313 5.128274 4.538815 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293475 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695194411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000015 -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 3.33D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3119 1485. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000055 0.000000727 0.000000295 2 9 0.000000298 0.000001094 0.000000668 3 9 -0.000000451 0.000000363 -0.000000116 4 8 -0.000000141 -0.000000030 -0.000000200 5 7 0.000000723 -0.000000018 0.000000230 6 7 0.000000868 -0.000000685 0.000000315 7 7 0.000000847 -0.000000541 0.000000335 8 7 -0.000000259 0.000000058 -0.000000049 9 7 -0.000000473 -0.000002019 -0.000001196 10 6 0.000000914 -0.000000819 0.000000250 11 6 0.000000938 -0.000000009 0.000000484 12 6 0.000000463 0.000000079 0.000000362 13 6 0.000000092 0.000000388 0.000000142 14 6 -0.000000181 0.000000617 0.000000192 15 6 -0.000000620 0.000000792 -0.000000023 16 6 -0.000000079 0.000000447 0.000000073 17 6 0.000000025 0.000000291 0.000000053 18 6 -0.000000108 -0.000000119 -0.000000010 19 6 -0.000000101 -0.000001876 -0.000000728 20 6 -0.000000197 -0.000000468 -0.000000294 21 6 -0.000000045 -0.000000621 -0.000000440 22 6 -0.000000188 -0.000000987 -0.000000498 23 6 -0.000000455 -0.000001218 -0.000000822 24 6 -0.000000479 -0.000001120 -0.000000956 25 6 -0.000000445 -0.000000726 -0.000000522 26 6 0.000000002 0.000000526 0.000000232 27 6 -0.000000194 0.000000353 -0.000000000 28 6 -0.000000258 0.000000514 0.000000131 29 6 -0.000000099 0.000000918 0.000000315 30 6 0.000000097 0.000001098 0.000000491 31 6 0.000000113 0.000000917 0.000000492 32 1 0.000001028 -0.000001126 0.000000126 33 1 0.000000936 0.000000171 0.000000682 34 1 -0.000000204 -0.000000153 -0.000000078 35 1 -0.000000041 0.000000948 0.000000380 36 1 0.000000045 0.000000261 0.000000144 37 1 0.000000140 -0.000000443 -0.000000120 38 1 0.000000047 -0.000001173 -0.000000470 39 1 -0.000000595 -0.000001367 -0.000000929 40 1 -0.000000523 -0.000000631 -0.000000568 41 1 -0.000000335 0.000000068 -0.000000179 42 1 -0.000000147 0.000001043 0.000000372 43 1 0.000000193 0.000001387 0.000000729 44 1 0.000000641 0.000000464 0.000000553 45 1 0.000000525 0.000000062 0.000000382 46 1 -0.000000796 0.000000544 -0.000000245 47 1 -0.000000790 0.000001027 -0.000000020 48 1 -0.000000678 0.000000995 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002019 RMS 0.000000607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000047 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= -2.32D-11 DEPred=-8.51D-12 R= 2.73D+00 Trust test= 2.73D+00 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 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 --- 0.00190 0.00268 0.00302 0.00396 0.00468 Eigenvalues --- 0.00803 0.00948 0.01228 0.01419 0.01627 Eigenvalues --- 0.01797 0.01921 0.02042 0.02068 0.02082 Eigenvalues --- 0.02128 0.02142 0.02164 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02208 0.02228 0.02233 Eigenvalues --- 0.02242 0.02254 0.02267 0.02300 0.02401 Eigenvalues --- 0.02484 0.02496 0.03116 0.04634 0.04637 Eigenvalues --- 0.04921 0.05108 0.05446 0.05539 0.05583 Eigenvalues --- 0.05725 0.06032 0.06592 0.06718 0.07123 Eigenvalues --- 0.07418 0.08541 0.08567 0.09881 0.12610 Eigenvalues --- 0.15025 0.15550 0.15827 0.15877 0.15956 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16015 Eigenvalues --- 0.16019 0.16113 0.16186 0.16881 0.18506 Eigenvalues --- 0.18927 0.19295 0.20767 0.22011 0.22144 Eigenvalues --- 0.22351 0.22962 0.23045 0.23352 0.23850 Eigenvalues --- 0.23976 0.24587 0.24773 0.24847 0.24972 Eigenvalues --- 0.25077 0.25122 0.25813 0.26146 0.26600 Eigenvalues --- 0.27407 0.29311 0.29387 0.29489 0.31117 Eigenvalues --- 0.32462 0.33475 0.34442 0.34488 0.34523 Eigenvalues --- 0.34598 0.34688 0.34818 0.35307 0.35355 Eigenvalues --- 0.35415 0.35442 0.35474 0.35491 0.35612 Eigenvalues --- 0.35697 0.35962 0.36046 0.36379 0.36921 Eigenvalues --- 0.39727 0.40411 0.41058 0.41824 0.42336 Eigenvalues --- 0.42883 0.44217 0.45365 0.45707 0.46518 Eigenvalues --- 0.46730 0.46822 0.47504 0.47528 0.47905 Eigenvalues --- 0.47999 0.48365 0.49115 0.50798 0.51477 Eigenvalues --- 0.52323 0.53754 0.54106 0.56068 0.59251 Eigenvalues --- 0.63560 0.67590 1.26052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-4.08686585D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89577752D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 -0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 -0.00000 0.00000 0.00000 0.00000 2.14388 A41 2.15705 0.00000 0.00000 -0.00000 -0.00000 2.15705 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 0.00000 -0.00000 -0.00000 2.24930 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11524 -0.00000 0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07542 -0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 0.00000 0.00000 -0.00000 -0.00000 2.09545 A59 2.09359 -0.00000 0.00000 0.00000 0.00000 2.09359 A60 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10899 0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 A73 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A74 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A75 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 A76 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A77 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11911 0.00000 0.00000 0.00000 0.00000 2.11911 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08132 A81 2.08307 0.00000 0.00000 0.00000 0.00000 2.08307 A82 2.05228 -0.00000 0.00000 -0.00000 -0.00000 2.05228 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14198 0.00000 0.00000 -0.00000 -0.00000 3.14198 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00001 0.00001 3.11675 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11245 -0.00000 0.00000 0.00000 0.00000 -3.11245 D5 1.28153 -0.00000 0.00000 0.00000 0.00000 1.28153 D6 -0.82131 0.00000 0.00000 0.00000 0.00000 -0.82130 D7 -2.92051 -0.00000 0.00000 0.00000 0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11642 0.00000 0.00000 0.00000 0.00000 3.11642 D10 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D11 -3.13235 0.00000 0.00000 0.00000 0.00000 -3.13235 D12 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D13 0.03879 -0.00000 0.00000 -0.00001 -0.00001 0.03879 D14 -1.55501 0.00000 0.00000 0.00001 0.00001 -1.55499 D15 2.58200 0.00000 0.00000 0.00002 0.00002 2.58201 D16 0.54350 0.00000 0.00000 0.00002 0.00002 0.54352 D17 1.55411 0.00000 0.00000 0.00002 0.00002 1.55413 D18 -0.59207 0.00000 0.00000 0.00002 0.00002 -0.59205 D19 -2.63056 0.00000 0.00000 0.00002 0.00002 -2.63054 D20 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D21 3.13369 -0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00194 0.00000 0.00000 -0.00000 -0.00000 0.00194 D25 3.13150 -0.00000 0.00000 0.00000 0.00000 3.13150 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12396 -0.00000 0.00000 -0.00001 -0.00001 -3.12396 D28 0.01391 -0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D30 0.92915 0.00000 0.00000 0.00001 0.00001 0.92916 D31 3.04369 0.00000 0.00000 0.00001 0.00001 3.04370 D32 -1.12534 0.00000 0.00000 0.00001 0.00001 -1.12533 D33 3.05757 0.00000 0.00000 0.00001 0.00001 3.05758 D34 -1.11107 0.00000 0.00000 0.00001 0.00001 -1.11106 D35 1.00308 0.00000 0.00000 0.00001 0.00001 1.00309 D36 -1.13879 0.00000 0.00000 0.00001 0.00001 -1.13878 D37 0.97575 -0.00000 0.00000 0.00001 0.00001 0.97576 D38 3.08990 0.00000 0.00000 0.00001 0.00001 3.08991 D39 -1.05793 -0.00000 0.00000 0.00000 0.00000 -1.05793 D40 1.07178 0.00000 0.00000 0.00000 0.00000 1.07178 D41 3.13584 -0.00000 0.00000 0.00000 0.00000 3.13584 D42 3.11586 0.00000 0.00000 0.00000 0.00000 3.11586 D43 -1.03762 0.00000 0.00000 0.00000 0.00000 -1.03761 D44 1.02644 -0.00000 0.00000 0.00000 0.00000 1.02645 D45 1.00841 0.00000 0.00000 0.00000 0.00000 1.00841 D46 3.13812 0.00000 0.00000 0.00000 0.00000 3.13812 D47 -1.08101 -0.00000 0.00000 0.00000 0.00000 -1.08100 D48 -0.01089 -0.00000 0.00000 -0.00000 -0.00000 -0.01089 D49 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D50 2.07147 0.00000 0.00000 -0.00000 -0.00000 2.07147 D51 -1.05710 0.00000 0.00000 -0.00000 -0.00000 -1.05710 D52 -2.10969 -0.00000 0.00000 -0.00000 -0.00000 -2.10969 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00833 -0.00000 0.00000 0.00000 0.00000 1.00833 D55 3.10322 -0.00000 0.00000 0.00000 0.00000 3.10322 D56 -1.09004 -0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13136 0.00000 0.00000 0.00000 0.00000 -1.13136 D58 0.96352 0.00000 0.00000 0.00000 0.00000 0.96352 D59 3.05346 0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08729 -0.00000 0.00000 0.00000 0.00000 3.08730 D61 -1.10100 -0.00000 0.00000 0.00000 0.00000 -1.10100 D62 0.98893 -0.00000 0.00000 0.00000 0.00000 0.98893 D63 2.36269 -0.00000 0.00000 -0.00002 -0.00002 2.36267 D64 -0.80738 -0.00000 0.00000 -0.00001 -0.00001 -0.80739 D65 -1.76930 -0.00000 0.00000 -0.00002 -0.00002 -1.76932 D66 1.34381 -0.00000 0.00000 -0.00001 -0.00001 1.34380 D67 0.30238 -0.00000 0.00000 -0.00002 -0.00002 0.30236 D68 -2.86769 0.00000 0.00000 -0.00001 -0.00001 -2.86770 D69 -0.01286 0.00000 0.00000 -0.00000 -0.00000 -0.01286 D70 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D71 3.10387 0.00000 0.00000 -0.00000 -0.00000 3.10387 D72 -0.02273 -0.00000 0.00000 -0.00000 -0.00000 -0.02273 D73 2.86930 -0.00000 0.00000 -0.00004 -0.00004 2.86926 D74 -0.27340 -0.00000 0.00000 -0.00004 -0.00004 -0.27343 D75 -0.28806 -0.00000 0.00000 -0.00004 -0.00004 -0.28810 D76 2.85244 -0.00000 0.00000 -0.00004 -0.00004 2.85240 D77 3.13054 0.00000 0.00000 -0.00000 -0.00000 3.13054 D78 -0.02964 -0.00000 0.00000 -0.00000 -0.00000 -0.02965 D79 -0.00997 0.00000 0.00000 -0.00000 -0.00000 -0.00997 D80 3.11304 -0.00000 0.00000 -0.00000 -0.00000 3.11303 D81 -3.13368 0.00000 0.00000 0.00000 0.00000 -3.13368 D82 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D83 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D84 3.13969 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000202 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.742760D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965467 7.979394 6.699119 2 9 0 -1.993587 10.817054 2.790057 3 9 0 2.391085 9.345652 -0.041697 4 8 0 1.083798 8.428313 4.480286 5 7 0 1.110949 11.214352 5.090828 6 7 0 2.125214 10.941055 5.939607 7 7 0 2.681767 12.650539 4.565860 8 7 0 -0.489282 7.380105 6.492276 9 7 0 3.766229 4.199915 11.972468 10 6 0 3.039706 11.827081 5.584909 11 6 0 1.460302 12.231191 4.281568 12 6 0 -0.109734 10.439015 5.114066 13 6 0 -0.053225 9.196318 4.182439 14 6 0 -1.352496 8.344415 4.379582 15 6 0 -1.369599 7.119270 3.455852 16 6 0 -1.475246 7.895610 5.810156 17 6 0 -2.183633 7.277661 8.054230 18 6 0 -0.864000 7.030442 7.772138 19 6 0 2.981158 4.681975 11.262304 20 6 0 0.123674 6.433769 8.681939 21 6 0 -0.110530 6.363074 10.063676 22 6 0 0.820066 5.787243 10.912893 23 6 0 2.016350 5.273836 10.389998 24 6 0 2.265924 5.345765 9.012359 25 6 0 1.325515 5.921002 8.171983 26 6 0 0.071676 9.646019 2.730612 27 6 0 1.188212 9.284999 1.974456 28 6 0 1.302803 9.709729 0.659453 29 6 0 0.338857 10.493384 0.044095 30 6 0 -0.779688 10.860658 0.785680 31 6 0 -0.892153 10.436131 2.099933 32 1 0 3.997082 11.884024 6.085694 33 1 0 0.802700 12.631591 3.522674 34 1 0 0.898811 7.980883 5.329979 35 1 0 -2.210898 8.979275 4.143881 36 1 0 -2.733827 7.070008 8.960800 37 1 0 -1.020606 6.776528 10.485657 38 1 0 0.630907 5.740027 11.979868 39 1 0 3.190884 4.948718 8.607948 40 1 0 1.514016 5.969831 7.105422 41 1 0 1.960927 8.672312 2.421532 42 1 0 0.461936 10.806431 -0.986569 43 1 0 -1.566284 11.471865 0.357104 44 1 0 -0.941657 11.087913 4.835976 45 1 0 -0.251922 10.115135 6.146430 46 1 0 -0.489815 6.497028 3.635496 47 1 0 -2.264904 6.519234 3.637490 48 1 0 -1.371352 7.427242 2.407450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927233 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639105 4.246559 4.795711 0.000000 5 N 5.446900 3.884526 5.610134 2.852282 0.000000 6 N 5.938293 5.186479 6.196128 3.086752 1.350499 7 N 7.632931 5.326732 5.677707 4.515310 2.192189 8 N 2.556056 5.270862 7.406260 2.760693 4.384774 9 N 9.349246 12.699555 13.141910 9.011525 10.178890 10 C 7.218606 5.845117 6.183599 4.073990 2.083184 11 C 6.596193 4.019171 5.280466 3.826634 1.345701 12 C 4.088684 3.015432 5.833647 2.422627 1.446290 13 C 4.036798 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715560 3.808707 5.597533 2.963480 5.059245 16 C 1.737249 4.233735 7.162075 2.932752 4.268476 17 C 1.714649 6.346254 9.526210 4.977267 5.927357 18 C 2.543235 6.358893 8.775636 4.072376 5.347424 19 C 8.188894 11.583016 12.242488 7.976891 9.179147 20 C 3.982879 7.642660 9.472172 4.749098 6.060095 21 C 4.699298 8.734379 10.829239 6.071728 7.053802 22 C 6.073852 9.959724 11.624690 6.958680 7.964581 23 C 6.764698 10.225750 11.204480 6.763510 8.011909 24 C 6.297185 9.316410 9.899025 5.607068 7.152111 25 C 4.981850 7.997055 8.962601 4.469190 6.128548 26 C 5.267914 2.374904 3.627062 2.359779 3.018340 27 C 6.424958 3.624395 2.348501 2.650282 3.666080 28 C 7.595377 4.078214 1.344813 4.035933 4.683779 29 C 7.843981 3.617370 2.352932 4.949672 5.156107 30 C 6.931671 2.343710 3.610207 4.799895 4.715285 31 C 5.611301 1.354449 4.068829 3.688062 3.682866 32 H 8.006217 6.920098 6.824037 4.796509 3.125377 33 H 6.777301 3.412988 5.101480 4.320137 2.136046 34 H 4.099657 4.781322 5.739720 0.977953 3.249233 35 H 2.845764 2.292923 6.231496 3.357343 4.114237 36 H 2.448641 7.257161 10.606047 6.041048 6.850881 37 H 4.423488 8.746131 11.360688 6.574298 7.303560 38 H 6.770155 10.822052 12.673468 7.979707 8.812352 39 H 7.122450 9.755202 9.735968 5.795255 7.480269 40 H 4.926377 7.377074 7.952781 3.622231 5.632587 41 H 6.561040 4.513747 2.589579 2.251080 3.782800 42 H 8.877445 4.504732 2.597744 5.994053 6.125551 43 H 7.374023 2.555508 4.510054 5.769469 5.444449 44 H 4.150903 2.316399 6.159086 3.361913 2.072228 45 H 3.497167 3.845950 6.772777 2.721315 2.044503 46 H 4.208569 4.651745 5.471379 2.630549 5.189757 47 H 3.463586 4.388966 6.572921 3.945718 5.962609 48 H 4.611344 3.467621 4.882064 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452123 6.445472 0.000000 9 N 9.194092 11.289241 7.632528 0.000000 10 C 1.321798 1.358184 5.749145 9.975090 0.000000 11 C 2.203554 1.322365 5.676367 11.356436 2.087228 12 C 2.434862 3.603310 3.376455 10.049236 3.473816 13 C 3.298082 4.422537 2.970543 10.011835 4.295819 14 C 4.612015 5.903615 2.477601 10.051375 5.733517 15 C 5.743587 6.945546 3.172201 10.364946 6.792521 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038067 8.044169 2.306734 7.760539 7.353778 18 C 5.252282 7.378223 1.378667 6.862484 6.559775 19 C 8.260740 10.412973 6.486681 1.163207 9.126269 20 C 5.642887 7.882523 2.462903 5.393134 6.868963 21 C 6.554725 8.806539 3.732654 4.832391 7.735550 22 C 7.280025 9.531820 4.877853 3.510297 8.354272 23 C 7.206609 9.422267 5.089872 2.592218 8.190309 24 C 6.385052 8.561776 4.252120 3.510859 7.372491 25 C 5.551932 7.754367 2.871216 4.833520 6.671820 26 C 4.023901 4.382676 4.427093 11.345557 4.659748 27 C 4.398058 4.502548 5.182017 11.509322 4.788067 28 C 5.483844 5.080346 6.531504 12.822279 5.635613 29 C 6.176451 5.530724 7.208146 13.915486 6.306660 30 C 5.916746 5.429098 6.690577 13.790398 6.209215 31 C 4.909434 4.874146 5.366030 12.572107 5.435009 32 H 2.101052 2.151162 6.370090 9.682609 1.081941 33 H 3.232416 2.149299 6.169753 12.299377 3.147101 34 H 3.261645 5.056530 1.907530 8.163361 4.409271 35 H 5.086755 6.131428 3.322087 10.947836 6.144543 36 H 6.908176 8.932328 3.350784 7.717403 8.207318 37 H 6.921420 9.124449 4.073537 5.635896 8.124750 38 H 8.109772 10.340635 5.835953 3.493171 9.151505 39 H 6.645585 8.712963 4.891966 3.494528 7.514885 40 H 5.142544 7.241883 2.525474 5.647408 6.240759 41 H 4.189396 4.576467 4.923848 10.699619 4.596008 42 H 7.124362 6.257623 8.281163 14.916470 7.132388 43 H 6.713661 6.094983 7.452702 14.704884 6.976479 44 H 3.262708 3.955245 4.086051 10.978990 4.118073 45 H 2.525014 4.187243 2.767009 9.223778 3.752450 46 H 5.647715 6.984999 2.990153 9.638243 6.683353 47 H 6.642694 7.932485 3.470409 10.546358 7.752714 48 H 6.086788 6.954807 4.179243 11.326957 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392793 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901007 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969524 2.522588 1.504339 2.481252 17 C 7.214479 4.789549 4.817744 3.915583 4.672560 18 C 6.680886 4.387782 4.270166 3.670775 4.346704 19 C 10.393957 8.972066 8.928117 8.919971 9.263378 20 C 7.399996 5.369003 5.282847 4.933550 5.478299 21 C 8.386602 6.411859 6.528362 6.146309 6.769078 22 C 9.268702 7.491989 7.594962 7.344610 7.885200 23 C 9.275069 7.683409 7.629076 7.543386 7.934271 24 C 8.392765 6.839711 6.597981 6.599052 6.872926 25 C 7.414309 5.641209 5.342760 5.237077 5.562497 26 C 3.319166 2.518453 1.525002 2.538019 2.997950 27 C 3.751912 3.587975 2.534604 3.622779 3.664330 28 C 4.416140 4.729767 3.809702 4.770121 4.655326 29 C 4.715272 5.090069 4.354538 5.125933 5.093482 30 C 4.372316 4.400176 3.851719 4.424445 4.634198 31 C 3.676386 3.114031 2.564716 3.127938 3.614974 32 H 3.132196 4.460723 5.220261 6.637592 7.643311 33 H 1.081055 2.858750 3.601249 4.874324 5.925287 34 H 4.413565 2.665745 1.923670 2.470585 3.066009 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131650 5.747472 5.877036 4.951741 5.671683 37 H 8.625484 6.564868 6.820688 6.312890 7.046803 38 H 10.103808 8.352741 8.556512 8.275329 8.863588 39 H 8.645628 7.296894 6.939127 7.074754 7.214804 40 H 6.868891 5.155159 4.627126 4.613647 4.791221 41 H 4.046725 3.828658 2.726203 3.862674 3.817612 42 H 5.547968 6.138367 5.438428 6.176510 6.056797 43 H 5.013802 5.081043 4.701132 5.099703 5.346588 44 H 2.717326 1.091099 2.189647 2.811381 4.223506 45 H 3.299563 1.091280 2.177376 2.732849 4.178949 46 H 6.091059 4.227280 2.788535 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882900 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597312 2.535712 1.469441 4.229927 0.000000 21 C 4.722663 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452352 2.424894 23 C 6.327708 5.206821 4.270278 1.429011 2.800917 24 C 5.545464 4.944572 3.764667 2.452433 2.425319 25 C 4.161918 3.764107 2.486908 3.718390 1.402643 26 C 3.865293 6.247915 5.756189 10.290606 6.763101 27 C 4.872064 7.236186 6.550398 10.519819 7.365669 28 C 6.126853 8.529532 7.903410 11.853929 8.745430 29 C 6.579276 8.992558 8.553449 12.907457 9.546682 30 C 5.875429 8.224399 7.967951 12.731054 9.097489 31 C 4.534314 6.862763 6.616149 11.491819 7.770046 32 H 6.777148 7.955812 7.073292 8.927424 7.172799 33 H 5.731590 7.623500 7.225558 11.306809 8.092718 34 H 2.423631 4.173431 3.158319 7.100102 3.772272 35 H 2.119431 4.264629 4.333166 9.802866 5.702963 36 H 3.491733 1.080602 2.216018 6.607623 2.940726 37 H 4.829012 2.741460 2.729869 4.583061 2.163391 38 H 6.866423 5.069181 4.648109 2.675454 3.408064 39 H 6.187454 5.883538 4.634031 2.675956 3.408612 40 H 3.784445 4.035252 2.687818 4.592467 2.152602 41 H 4.888080 7.130899 6.269365 9.753098 6.897773 42 H 7.643366 10.059190 9.629702 13.924451 10.616716 43 H 6.521784 8.787389 8.671918 13.627370 9.876297 44 H 3.380021 5.139814 5.009006 9.885454 6.130857 45 H 2.556540 3.927145 3.540183 8.132908 4.485792 46 H 2.766994 4.796209 4.187643 8.573813 5.083990 47 H 2.690437 4.482121 4.395359 9.435808 5.582031 48 H 3.436360 5.706864 5.403215 10.241547 6.526201 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036464 9.077442 9.031275 7.922579 6.712405 27 C 8.698268 9.605492 9.359305 8.137021 7.052990 28 C 10.081519 10.988720 10.717733 9.473269 8.413862 29 C 10.846817 11.853696 11.708774 10.518619 9.377779 30 C 10.332340 11.439370 11.457457 10.361855 9.131788 31 C 8.978972 10.110001 10.189890 9.146963 7.885064 32 H 7.948440 8.400358 8.132952 7.369607 6.859118 33 H 9.105658 10.072772 10.137536 9.239098 8.180550 34 H 5.103329 5.998932 5.846434 4.729986 3.535841 35 H 6.804412 8.074362 8.403207 7.546285 6.171292 36 H 2.932197 4.252800 5.275701 5.288968 4.291934 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874948 39 H 3.875421 3.411257 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247781 9.040376 8.663092 7.389042 6.406336 42 H 11.923887 12.919664 12.745670 11.534809 10.415962 43 H 11.065103 12.224330 12.325169 11.275121 10.012338 44 H 7.095331 8.254071 8.567407 7.791214 6.554844 45 H 5.426119 6.526789 6.825768 6.107372 4.917511 46 H 6.440753 7.428330 7.307554 6.150622 4.920055 47 H 6.779497 7.936267 8.091756 7.127036 5.814689 48 H 7.831981 8.935013 8.935030 7.822222 6.540007 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627970 5.616668 6.436675 7.198432 7.207979 33 H 3.174176 3.707462 4.121336 4.109452 3.623712 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766228 4.043985 5.002089 5.059844 4.106760 36 H 7.302186 8.312495 9.600774 10.033370 9.220643 37 H 8.340731 9.143952 10.514571 11.166441 10.527474 38 H 10.055757 10.629473 12.015065 12.850774 12.390338 39 H 8.144763 8.174181 9.455720 10.593251 10.578485 40 H 5.893527 6.117458 7.455331 8.467932 8.313867 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996891 4.937645 4.995529 4.059899 45 H 3.463033 4.490933 5.717381 6.142523 5.438013 46 H 3.324189 3.653438 4.731993 5.436518 5.219842 47 H 4.007345 4.726431 5.637064 5.957007 5.402467 48 H 2.666409 3.192196 3.926365 4.232197 3.842987 31 32 33 34 35 31 C 0.000000 32 H 6.472040 0.000000 33 H 3.117172 4.163172 0.000000 34 H 4.434974 5.040327 4.990458 0.000000 35 H 2.835356 7.123708 4.775676 3.474752 0.000000 36 H 7.860919 8.760486 8.544673 5.216187 5.207827 37 H 9.150387 8.403772 9.278434 5.631665 6.818139 38 H 11.044738 9.155387 10.910880 7.022410 8.942666 39 H 9.441248 7.423623 9.517876 5.019233 8.084091 40 H 7.126879 6.494854 7.597439 2.752272 5.630493 41 H 3.369651 5.280825 4.269648 3.172575 4.523807 42 H 3.390748 7.979685 4.876536 6.933496 6.066636 43 H 2.136503 7.996102 4.120422 6.556915 4.579106 44 H 2.813042 5.156232 2.674039 3.644859 2.556623 45 H 4.109389 4.602900 3.785350 2.558478 3.022907 46 H 4.246925 7.426671 6.270262 2.646012 3.063027 47 H 4.426129 8.601578 6.839904 3.874278 2.512201 48 H 3.062289 7.887488 5.749389 3.741836 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312239 0.000000 38 H 4.712225 2.456521 0.000000 39 H 6.302903 4.960175 4.306913 0.000000 40 H 4.764135 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804184 10.086082 7.324595 5.426044 42 H 11.096122 12.249492 13.922123 11.567831 9.485773 43 H 9.734633 11.177278 13.144210 11.543765 9.235822 44 H 6.030722 7.107262 9.061349 8.306346 6.113548 45 H 4.832528 5.528659 7.345063 6.678611 4.606706 46 H 5.807130 6.876378 8.453261 6.377310 4.041492 47 H 5.372231 6.965047 8.864996 7.545700 5.158355 48 H 6.703010 8.111960 9.924058 8.087228 5.702660 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538488 0.000000 45 H 4.566542 7.201887 6.089709 1.771813 0.000000 46 H 3.494525 6.390640 6.054391 4.766712 4.410452 47 H 4.896115 6.870054 5.981434 4.905118 4.824664 48 H 3.557314 5.128278 4.538820 4.413943 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722071 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1691753023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000022 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 3.77D-15 for 1877. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3596 1034. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2066. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3054 2486. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000044 0.000000664 0.000000405 2 9 0.000000369 0.000001077 0.000000642 3 9 -0.000000388 0.000000326 -0.000000142 4 8 -0.000000091 -0.000000082 -0.000000163 5 7 0.000000682 -0.000000249 0.000000501 6 7 0.000000611 -0.000000473 0.000000128 7 7 0.000001288 -0.000000468 0.000000404 8 7 -0.000000154 0.000000074 -0.000000180 9 7 -0.000000413 -0.000002061 -0.000001142 10 6 0.000000883 -0.000000776 0.000000187 11 6 0.000000767 -0.000000262 0.000000540 12 6 0.000000623 0.000000229 0.000000320 13 6 -0.000000017 0.000000395 0.000000179 14 6 -0.000000190 0.000000549 0.000000146 15 6 -0.000000669 0.000000876 -0.000000011 16 6 -0.000000163 0.000000455 0.000000175 17 6 -0.000000094 0.000000319 0.000000048 18 6 -0.000000147 -0.000000046 -0.000000083 19 6 -0.000000479 -0.000001614 -0.000001073 20 6 -0.000000177 -0.000000476 -0.000000408 21 6 -0.000000041 -0.000000672 -0.000000259 22 6 -0.000000025 -0.000001106 -0.000000535 23 6 -0.000000254 -0.000001338 -0.000000711 24 6 -0.000000453 -0.000001127 -0.000000650 25 6 -0.000000385 -0.000000711 -0.000000562 26 6 -0.000000009 0.000000513 0.000000206 27 6 -0.000000198 0.000000317 0.000000048 28 6 -0.000000341 0.000000589 0.000000066 29 6 -0.000000070 0.000000889 0.000000321 30 6 0.000000072 0.000001079 0.000000605 31 6 0.000000050 0.000000948 0.000000432 32 1 0.000001014 -0.000001125 0.000000116 33 1 0.000000893 0.000000250 0.000000589 34 1 -0.000000172 -0.000000157 -0.000000098 35 1 -0.000000017 0.000000955 0.000000391 36 1 -0.000000012 0.000000264 0.000000120 37 1 0.000000109 -0.000000498 -0.000000117 38 1 -0.000000003 -0.000001190 -0.000000525 39 1 -0.000000623 -0.000001296 -0.000000950 40 1 -0.000000489 -0.000000597 -0.000000567 41 1 -0.000000339 0.000000051 -0.000000157 42 1 -0.000000149 0.000001048 0.000000368 43 1 0.000000207 0.000001388 0.000000719 44 1 0.000000646 0.000000463 0.000000624 45 1 0.000000521 0.000000061 0.000000307 46 1 -0.000000768 0.000000539 -0.000000232 47 1 -0.000000772 0.000001024 -0.000000031 48 1 -0.000000676 0.000000980 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000606 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 0.000000045 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= -4.27D-11 DEPred=-1.74D-11 R= 2.45D+00 Trust test= 2.45D+00 RLast= 9.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 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 --- 0.00191 0.00256 0.00307 0.00400 0.00500 Eigenvalues --- 0.00796 0.00942 0.01206 0.01427 0.01626 Eigenvalues --- 0.01798 0.01921 0.02041 0.02068 0.02081 Eigenvalues --- 0.02128 0.02141 0.02164 0.02175 0.02185 Eigenvalues --- 0.02193 0.02202 0.02208 0.02229 0.02233 Eigenvalues --- 0.02241 0.02253 0.02267 0.02300 0.02398 Eigenvalues --- 0.02485 0.02495 0.03110 0.04628 0.04637 Eigenvalues --- 0.04887 0.05105 0.05454 0.05539 0.05580 Eigenvalues --- 0.05757 0.06016 0.06562 0.06718 0.07128 Eigenvalues --- 0.07419 0.08534 0.08572 0.09864 0.12611 Eigenvalues --- 0.15017 0.15539 0.15815 0.15878 0.15955 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16019 0.16112 0.16189 0.16890 0.18458 Eigenvalues --- 0.18890 0.19300 0.20704 0.22005 0.22080 Eigenvalues --- 0.22301 0.22963 0.23003 0.23363 0.23852 Eigenvalues --- 0.23975 0.24575 0.24768 0.24843 0.24974 Eigenvalues --- 0.25076 0.25124 0.25817 0.26145 0.26595 Eigenvalues --- 0.27400 0.29318 0.29405 0.29489 0.31124 Eigenvalues --- 0.32440 0.33486 0.34427 0.34479 0.34520 Eigenvalues --- 0.34581 0.34688 0.34816 0.35300 0.35351 Eigenvalues --- 0.35415 0.35444 0.35474 0.35491 0.35607 Eigenvalues --- 0.35694 0.35962 0.36054 0.36369 0.36928 Eigenvalues --- 0.39718 0.40399 0.40983 0.41813 0.42335 Eigenvalues --- 0.42862 0.44185 0.45360 0.45686 0.46519 Eigenvalues --- 0.46708 0.46819 0.47511 0.47536 0.47894 Eigenvalues --- 0.47996 0.48372 0.49098 0.50772 0.51417 Eigenvalues --- 0.52252 0.53735 0.54098 0.56084 0.59243 Eigenvalues --- 0.63603 0.67553 1.26014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-4.38253621D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91404894D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 -0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 -0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11911 -0.00000 0.00000 -0.00000 -0.00000 2.11911 A80 2.08132 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08307 -0.00000 0.00000 -0.00000 -0.00000 2.08307 A82 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14198 0.00000 0.00000 0.00000 0.00000 3.14198 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11675 -0.00000 0.00000 -0.00001 -0.00001 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11245 0.00000 0.00000 -0.00000 -0.00000 -3.11245 D5 1.28153 0.00000 0.00000 -0.00000 -0.00000 1.28153 D6 -0.82130 -0.00000 0.00000 -0.00000 -0.00000 -0.82131 D7 -2.92051 0.00000 0.00000 -0.00000 -0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11642 -0.00000 0.00000 -0.00000 -0.00000 3.11642 D10 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 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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 0.000033 0.000004 NO Predicted change in Energy=-1.930058D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979385 6.699118 2 9 0 -1.993587 10.817065 2.790059 3 9 0 2.391069 9.345635 -0.041705 4 8 0 1.083792 8.428313 4.480284 5 7 0 1.110961 11.214344 5.090830 6 7 0 2.125211 10.941048 5.939625 7 7 0 2.681805 12.650501 4.565855 8 7 0 -0.489285 7.380115 6.492279 9 7 0 3.766242 4.199942 11.972470 10 6 0 3.039721 11.827056 5.584923 11 6 0 1.460338 12.231164 4.281556 12 6 0 -0.109731 10.439021 5.114064 13 6 0 -0.053230 9.196322 4.182438 14 6 0 -1.352503 8.344424 4.379586 15 6 0 -1.369615 7.119280 3.455854 16 6 0 -1.475251 7.895616 5.810159 17 6 0 -2.183640 7.277649 8.054227 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981169 4.681997 11.262305 20 6 0 0.123672 6.433772 8.681939 21 6 0 -0.110555 6.363025 10.063670 22 6 0 0.820044 5.787201 10.912886 23 6 0 2.016357 5.273850 10.389999 24 6 0 2.265954 5.345830 9.012367 25 6 0 1.325540 5.921061 8.171991 26 6 0 0.071670 9.646019 2.730611 27 6 0 1.188202 9.284992 1.974452 28 6 0 1.302791 9.709719 0.659448 29 6 0 0.338848 10.493379 0.044091 30 6 0 -0.779693 10.860660 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883993 6.085720 33 1 0 0.802751 12.631560 3.522647 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210903 8.979288 4.143889 36 1 0 -2.733836 7.069990 8.960794 37 1 0 -1.020654 6.776433 10.485648 38 1 0 0.630867 5.739944 11.979857 39 1 0 3.190935 4.948828 8.607961 40 1 0 1.514061 5.969928 7.105435 41 1 0 1.960914 8.672301 2.421527 42 1 0 0.461927 10.806424 -0.986574 43 1 0 -1.566286 11.471870 0.357104 44 1 0 -0.941647 11.087926 4.835971 45 1 0 -0.251924 10.115143 6.146428 46 1 0 -0.489831 6.497035 3.635493 47 1 0 -2.264920 6.519246 3.637495 48 1 0 -1.371372 7.427253 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927244 0.000000 3 F 8.717677 5.423025 0.000000 4 O 4.639108 4.246559 4.795710 0.000000 5 N 5.446915 3.884533 5.610139 2.852275 0.000000 6 N 5.938296 5.186486 6.196154 3.086757 1.350499 7 N 7.632948 5.326746 5.677700 4.515289 2.192189 8 N 2.556056 5.270862 7.406258 2.760691 4.384765 9 N 9.349248 12.699552 13.141904 9.011520 10.178866 10 C 7.218613 5.845129 6.183619 4.073983 2.083185 11 C 6.596215 4.019183 5.280447 3.826612 1.345701 12 C 4.088701 3.015432 5.833648 2.422627 1.446290 13 C 4.036804 2.886263 4.882651 1.404054 2.500585 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715550 3.808705 5.597528 2.963482 5.059243 16 C 1.737248 4.233739 7.162074 2.932752 4.268475 17 C 1.714648 6.346263 9.526208 4.977269 5.927368 18 C 2.543235 6.358898 8.775635 4.072377 5.347424 19 C 8.188895 11.583014 12.242482 7.976887 9.179125 20 C 3.982879 7.642663 9.472169 4.749097 6.060088 21 C 4.699297 8.734397 10.829251 6.071744 7.053831 22 C 6.073851 9.959738 11.624700 6.958693 7.964601 23 C 6.764699 10.225750 11.204476 6.763508 8.011891 24 C 6.297188 9.316395 9.899005 5.607047 7.152057 25 C 4.981853 7.997040 8.962581 4.469167 6.128495 26 C 5.267919 2.374904 3.627062 2.359779 3.018344 27 C 6.424960 3.624395 2.348501 2.650282 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156115 30 C 6.931677 2.343710 3.610208 4.799895 4.715293 31 C 5.611309 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920111 6.824067 4.796505 3.125377 33 H 6.777332 3.413002 5.101437 4.320109 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249223 35 H 2.845766 2.292925 6.231497 3.357343 4.114238 36 H 2.448639 7.257170 10.606046 6.041051 6.850895 37 H 4.423486 8.746165 11.360713 6.574328 7.303622 38 H 6.770152 10.822074 12.673487 7.979728 8.812391 39 H 7.122453 9.755176 9.735934 5.795221 7.480187 40 H 4.926383 7.377045 7.952744 3.622182 5.632497 41 H 6.561039 4.513746 2.589579 2.251079 3.782801 42 H 8.877448 4.504732 2.597744 5.994053 6.125559 43 H 7.374030 2.555509 4.510054 5.769469 5.444458 44 H 4.150930 2.316398 6.159083 3.361913 2.072229 45 H 3.497182 3.845945 6.772780 2.721318 2.044502 46 H 4.208559 4.651742 5.471371 2.630551 5.189754 47 H 3.463570 4.388965 6.572916 3.945720 5.962608 48 H 4.611335 3.467616 4.882061 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452108 6.445454 0.000000 9 N 9.194058 11.289193 7.632529 0.000000 10 C 1.321798 1.358184 5.749126 9.975041 0.000000 11 C 2.203554 1.322366 5.676355 11.356403 2.087228 12 C 2.434861 3.603310 3.376455 10.049229 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295820 14 C 4.612014 5.903611 2.477602 10.051376 5.733514 15 C 5.743591 6.945538 3.172206 10.364955 6.792519 16 C 4.717493 6.437261 1.305051 8.894117 5.990986 17 C 6.038065 8.044179 2.306734 7.760541 7.353778 18 C 5.252271 7.378216 1.378668 6.862484 6.559762 19 C 8.260709 10.412930 6.486681 1.163207 9.126224 20 C 5.642870 7.882506 2.462903 5.393135 6.868941 21 C 6.554746 8.806565 3.732658 4.832391 7.735569 22 C 7.280037 9.531833 4.877857 3.510297 8.354281 23 C 7.206581 9.422231 5.089873 2.592218 8.190270 24 C 6.384984 8.561694 4.252117 3.510859 7.372406 25 C 5.551865 7.754291 2.871212 4.833520 6.671740 26 C 4.023916 4.382674 4.427092 11.345553 4.659758 27 C 4.398079 4.502540 5.182015 11.509317 4.788080 28 C 5.483868 5.080344 6.531502 12.822274 5.635632 29 C 6.176473 5.530730 7.208145 13.915480 6.306681 30 C 5.916763 5.429109 6.690576 13.790394 6.209234 31 C 4.909448 4.874155 5.366030 12.572103 5.435023 32 H 2.101052 2.151162 6.370068 9.682549 1.081941 33 H 3.232416 2.149299 6.169745 12.299348 3.147101 34 H 3.261640 5.056507 1.907528 8.163358 4.409255 35 H 5.086753 6.131431 3.322087 10.947835 6.144543 36 H 6.908176 8.932343 3.350784 7.717407 8.207322 37 H 6.921475 9.124517 4.073546 5.635895 8.124810 38 H 8.109806 10.340674 5.835958 3.493170 9.151539 39 H 6.645486 8.712841 4.891961 3.494529 7.514762 40 H 5.142437 7.241764 2.525466 5.647407 6.240636 41 H 4.189418 4.576450 4.923845 10.699613 4.596018 42 H 7.124385 6.257631 8.281162 14.916464 7.132411 43 H 6.713677 6.095000 7.452702 14.704880 6.976499 44 H 3.262705 3.955250 4.086056 10.978987 4.118073 45 H 2.525007 4.187244 2.767008 9.223775 3.752447 46 H 5.647719 6.984983 2.990160 9.638256 6.683348 47 H 6.642694 7.932479 3.470413 10.546369 7.752711 48 H 6.086797 6.954801 4.179248 11.326967 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392783 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900997 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214495 4.789565 4.817749 3.915583 4.672553 18 C 6.680886 4.387790 4.270168 3.670775 4.346705 19 C 10.393927 8.972060 8.928114 8.919972 9.263387 20 C 7.399986 5.369006 5.282848 4.933551 5.478302 21 C 8.386632 6.411891 6.528380 6.146315 6.769075 22 C 9.268721 7.492013 7.594975 7.344615 7.885199 23 C 9.275044 7.683406 7.629074 7.543388 7.934278 24 C 8.392701 6.839682 6.597963 6.599050 6.872941 25 C 7.414247 5.641178 5.342740 5.237074 5.562511 26 C 3.319157 2.518453 1.525002 2.538018 2.997947 27 C 3.751895 3.587976 2.534604 3.622777 3.664326 28 C 4.416126 4.729768 3.809702 4.770120 4.655321 29 C 4.715267 5.090069 4.354538 5.125933 5.093478 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114030 2.564716 3.127938 3.614971 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601234 4.874320 5.925273 34 H 4.413544 2.665744 1.923669 2.470586 3.066013 35 H 4.906288 2.736235 2.168904 1.093369 2.154248 36 H 8.131671 5.747489 5.877042 4.951741 5.671675 37 H 8.625553 6.564926 6.820720 6.312901 7.046795 38 H 10.103850 8.352779 8.556534 8.275336 8.863583 39 H 8.645529 7.296844 6.939097 7.074748 7.214824 40 H 6.868789 5.155100 4.627086 4.613640 4.791245 41 H 4.046701 3.828659 2.726203 3.862672 3.817608 42 H 5.547963 6.138367 5.438428 6.176509 6.056793 43 H 5.013811 5.081042 4.701132 5.099704 5.346585 44 H 2.717333 1.091099 2.189648 2.811386 4.223509 45 H 3.299566 1.091280 2.177376 2.732846 4.178949 46 H 6.091042 4.227281 2.788534 2.170420 1.092464 47 H 6.849698 4.710597 3.515007 2.171285 1.092981 48 H 5.882891 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699282 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028544 2.502848 3.717706 1.403228 22 C 5.979266 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764113 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236187 6.550398 10.519815 7.365667 28 C 6.126852 8.529533 7.903410 11.853924 8.745428 29 C 6.579276 8.992561 8.553449 12.907453 9.546681 30 C 5.875431 8.224404 7.967954 12.731050 9.097490 31 C 4.534316 6.862769 6.616152 11.491816 7.770047 32 H 6.777138 7.955806 7.073274 8.927367 7.172770 33 H 5.731594 7.623524 7.225564 11.306784 8.092714 34 H 2.423631 4.173433 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216019 6.607627 2.940729 37 H 4.829019 2.741452 2.729871 4.583060 2.163392 38 H 6.866427 5.069176 4.648109 2.675454 3.408065 39 H 6.187450 5.883544 4.634032 2.675957 3.408612 40 H 3.784441 4.035261 2.687820 4.592466 2.152603 41 H 4.888077 7.130897 6.269363 9.753092 6.897770 42 H 7.643366 10.059193 9.629702 13.924447 10.616715 43 H 6.521786 8.787395 8.671921 13.627367 9.876298 44 H 3.380032 5.139837 5.009020 9.885453 6.130866 45 H 2.556541 3.927161 3.540192 8.132906 4.485798 46 H 2.766994 4.796202 4.187644 8.573824 5.083995 47 H 2.690435 4.482109 4.395357 9.435818 5.582033 48 H 3.436360 5.706858 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036480 9.077455 9.031273 7.922561 6.712386 27 C 8.698282 9.605503 9.359301 8.137002 7.052970 28 C 10.081533 10.988731 10.717730 9.473250 8.413843 29 C 10.846831 11.853707 11.708771 10.518601 9.377761 30 C 10.332356 11.439383 11.457455 10.361839 9.131771 31 C 8.978989 10.110014 10.189889 9.146946 7.885047 32 H 7.948454 8.400360 8.132903 7.369510 6.859028 33 H 9.105693 10.072795 10.137517 9.239040 8.180496 34 H 5.103343 5.998943 5.846432 4.729968 3.535819 35 H 6.804418 8.074366 8.403206 7.546280 6.171287 36 H 2.932190 4.252796 5.275706 5.288978 4.291944 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247793 9.040386 8.663088 7.389021 6.406314 42 H 11.923901 12.919675 12.745667 11.534792 10.415945 43 H 11.065119 12.224344 12.325167 11.275106 10.012322 44 H 7.095367 8.254099 8.567408 7.791191 6.554820 45 H 5.426155 6.526816 6.825768 6.107345 4.917482 46 H 6.440750 7.428330 7.307565 6.150642 4.920074 47 H 6.779485 7.936260 8.091764 7.127059 5.814713 48 H 7.831980 8.935015 8.935038 7.822235 6.540020 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446002 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627984 5.616688 6.436702 7.198460 7.208003 33 H 3.174154 3.707424 4.121298 4.109425 3.623701 34 H 3.195862 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302190 8.312496 9.600775 10.033373 9.220648 37 H 8.340761 9.143980 10.514598 11.166469 10.527505 38 H 10.055778 10.629492 12.015084 12.850795 12.390360 39 H 8.144732 8.174148 9.455688 10.593220 10.578456 40 H 5.893490 6.117419 7.455295 8.467899 8.313836 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745624 3.996889 4.937642 4.995525 4.059895 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324184 3.653431 4.731985 5.436511 5.219835 47 H 4.007343 4.726427 5.637060 5.957004 5.402464 48 H 2.666407 3.192194 3.926362 4.232193 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472057 0.000000 33 H 3.117165 4.163173 0.000000 34 H 4.434974 5.040313 4.990435 0.000000 35 H 2.835358 7.123707 4.775682 3.474752 0.000000 36 H 7.860925 8.760482 8.544703 5.216190 5.207826 37 H 9.150419 8.403826 9.278507 5.631692 6.818150 38 H 11.044760 9.155416 10.910926 7.022427 8.942673 39 H 9.441219 7.423483 9.517784 5.019203 8.084083 40 H 7.126847 6.494723 7.597347 2.752224 5.630484 41 H 3.369651 5.280842 4.269606 3.172574 4.523807 42 H 3.390748 7.979716 4.876510 6.933496 6.066637 43 H 2.136503 7.996126 4.120422 6.556914 4.579108 44 H 2.813039 5.156231 2.674051 3.644860 2.556627 45 H 4.109387 4.602895 3.785356 2.558480 3.022900 46 H 4.246920 7.426668 6.270240 2.646018 3.063027 47 H 4.426127 8.601575 6.839896 3.874281 2.512201 48 H 3.062285 7.887494 5.749372 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312217 0.000000 38 H 4.712216 2.456520 0.000000 39 H 6.302915 4.960174 4.306913 0.000000 40 H 4.764150 4.301287 4.959125 2.472274 0.000000 41 H 8.207929 8.804210 10.086100 7.324559 5.426002 42 H 11.096124 12.249520 13.922143 11.567801 9.485741 43 H 9.734639 11.177309 13.144232 11.543737 9.235793 44 H 6.030747 7.107324 9.061391 8.306303 6.113499 45 H 4.832546 5.528721 7.345106 6.678566 4.606648 46 H 5.807122 6.876369 8.453257 6.377336 4.041524 47 H 5.372217 6.965022 8.864981 7.545734 5.158396 48 H 6.703002 8.111955 9.924057 8.087246 5.702680 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482148 5.995940 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494518 6.390633 6.054385 4.766715 4.410454 47 H 4.896111 6.870051 5.981433 4.905123 4.824663 48 H 3.557313 5.128274 4.538815 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293475 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695285045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000023 -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 3.33D-15 for 573. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 573. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1618 1399. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000086 0.000000726 0.000000283 2 9 0.000000295 0.000001096 0.000000664 3 9 -0.000000452 0.000000366 -0.000000124 4 8 -0.000000155 -0.000000025 -0.000000242 5 7 0.000000760 0.000000004 0.000000233 6 7 0.000000861 -0.000000647 0.000000275 7 7 0.000000834 -0.000000471 0.000000237 8 7 -0.000000341 0.000000085 -0.000000065 9 7 -0.000000455 -0.000002032 -0.000001180 10 6 0.000000884 -0.000000930 0.000000350 11 6 0.000000911 -0.000000059 0.000000536 12 6 0.000000491 0.000000045 0.000000365 13 6 0.000000123 0.000000453 0.000000134 14 6 -0.000000192 0.000000598 0.000000199 15 6 -0.000000600 0.000000784 -0.000000016 16 6 0.000000009 0.000000423 0.000000082 17 6 0.000000026 0.000000298 0.000000061 18 6 -0.000000094 -0.000000123 -0.000000031 19 6 -0.000000242 -0.000001788 -0.000000857 20 6 -0.000000203 -0.000000465 -0.000000282 21 6 -0.000000034 -0.000000632 -0.000000406 22 6 -0.000000071 -0.000001036 -0.000000547 23 6 -0.000000413 -0.000001244 -0.000000757 24 6 -0.000000509 -0.000001120 -0.000000858 25 6 -0.000000389 -0.000000757 -0.000000512 26 6 0.000000010 0.000000515 0.000000243 27 6 -0.000000198 0.000000354 0.000000002 28 6 -0.000000259 0.000000499 0.000000154 29 6 -0.000000099 0.000000927 0.000000300 30 6 0.000000094 0.000001099 0.000000489 31 6 0.000000115 0.000000917 0.000000499 32 1 0.000001041 -0.000001106 0.000000119 33 1 0.000000950 0.000000172 0.000000679 34 1 -0.000000205 -0.000000167 -0.000000038 35 1 -0.000000047 0.000000954 0.000000378 36 1 0.000000051 0.000000251 0.000000157 37 1 0.000000119 -0.000000440 -0.000000127 38 1 0.000000031 -0.000001176 -0.000000494 39 1 -0.000000612 -0.000001343 -0.000000931 40 1 -0.000000530 -0.000000615 -0.000000580 41 1 -0.000000335 0.000000071 -0.000000184 42 1 -0.000000145 0.000001041 0.000000373 43 1 0.000000191 0.000001389 0.000000729 44 1 0.000000635 0.000000469 0.000000537 45 1 0.000000520 0.000000072 0.000000384 46 1 -0.000000807 0.000000551 -0.000000249 47 1 -0.000000798 0.000001022 -0.000000020 48 1 -0.000000680 0.000000999 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 RMS 0.000000607 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 0.000000039 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= 5.91D-11 DEPred=-1.93D-11 R=-3.06D+00 Trust test=-3.06D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 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 --- 0.00190 0.00263 0.00304 0.00397 0.00477 Eigenvalues --- 0.00801 0.00946 0.01221 0.01421 0.01628 Eigenvalues --- 0.01797 0.01921 0.02042 0.02068 0.02082 Eigenvalues --- 0.02128 0.02141 0.02165 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02242 0.02254 0.02267 0.02300 0.02400 Eigenvalues --- 0.02485 0.02496 0.03114 0.04635 0.04637 Eigenvalues --- 0.04911 0.05109 0.05449 0.05539 0.05582 Eigenvalues --- 0.05734 0.06025 0.06581 0.06717 0.07128 Eigenvalues --- 0.07419 0.08542 0.08569 0.09877 0.12616 Eigenvalues --- 0.15042 0.15551 0.15826 0.15881 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16019 0.16112 0.16188 0.16883 0.18491 Eigenvalues --- 0.18929 0.19295 0.20786 0.22010 0.22136 Eigenvalues --- 0.22326 0.22965 0.23037 0.23353 0.23849 Eigenvalues --- 0.23975 0.24576 0.24777 0.24849 0.24972 Eigenvalues --- 0.25078 0.25122 0.25813 0.26144 0.26601 Eigenvalues --- 0.27410 0.29320 0.29392 0.29490 0.31119 Eigenvalues --- 0.32461 0.33475 0.34441 0.34487 0.34522 Eigenvalues --- 0.34591 0.34688 0.34818 0.35307 0.35357 Eigenvalues --- 0.35415 0.35444 0.35474 0.35491 0.35613 Eigenvalues --- 0.35697 0.35961 0.36046 0.36374 0.36937 Eigenvalues --- 0.39722 0.40423 0.41023 0.41814 0.42338 Eigenvalues --- 0.42882 0.44213 0.45363 0.45734 0.46520 Eigenvalues --- 0.46736 0.46822 0.47507 0.47540 0.47910 Eigenvalues --- 0.48004 0.48362 0.49119 0.50805 0.51468 Eigenvalues --- 0.52303 0.53747 0.54105 0.56066 0.59261 Eigenvalues --- 0.63598 0.67588 1.26047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.38915005D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89947037D-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 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -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 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.397177D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979391 6.699118 2 9 0 -1.993587 10.817058 2.790058 3 9 0 2.391080 9.345647 -0.041700 4 8 0 1.083796 8.428312 4.480285 5 7 0 1.110953 11.214349 5.090829 6 7 0 2.125215 10.941052 5.939610 7 7 0 2.681778 12.650528 4.565858 8 7 0 -0.489283 7.380108 6.492277 9 7 0 3.766232 4.199924 11.972469 10 6 0 3.039712 11.827073 5.584911 11 6 0 1.460312 12.231184 4.281565 12 6 0 -0.109733 10.439017 5.114066 13 6 0 -0.053226 9.196319 4.182439 14 6 0 -1.352498 8.344418 4.379583 15 6 0 -1.369604 7.119274 3.455853 16 6 0 -1.475247 7.895612 5.810157 17 6 0 -2.183635 7.277657 8.054229 18 6 0 -0.864002 7.030442 7.772138 19 6 0 2.981161 4.681982 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110538 6.363059 10.063674 22 6 0 0.820059 5.787230 10.912891 23 6 0 2.016352 5.273840 10.389998 24 6 0 2.265933 5.345785 9.012362 25 6 0 1.325523 5.921021 8.171986 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188209 9.284997 1.974455 28 6 0 1.302799 9.709726 0.659451 29 6 0 0.338854 10.493383 0.044094 30 6 0 -0.779690 10.860658 0.785680 31 6 0 -0.892154 10.436133 2.099933 32 1 0 3.997086 11.884013 6.085699 33 1 0 0.802713 12.631583 3.522668 34 1 0 0.898809 7.980884 5.329979 35 1 0 -2.210899 8.979279 4.143884 36 1 0 -2.733830 7.070001 8.960798 37 1 0 -1.020621 6.776498 10.485654 38 1 0 0.630894 5.740001 11.979865 39 1 0 3.190900 4.948753 8.607952 40 1 0 1.514030 5.969862 7.105426 41 1 0 1.960923 8.672309 2.421530 42 1 0 0.461933 10.806430 -0.986571 43 1 0 -1.566284 11.471867 0.357105 44 1 0 -0.941653 11.087916 4.835975 45 1 0 -0.251922 10.115137 6.146430 46 1 0 -0.489820 6.497030 3.635495 47 1 0 -2.264909 6.519238 3.637492 48 1 0 -1.371359 7.427246 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927237 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795711 0.000000 5 N 5.446905 3.884528 5.610136 2.852281 0.000000 6 N 5.938296 5.186481 6.196134 3.086753 1.350499 7 N 7.632937 5.326735 5.677705 4.515304 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384771 9 N 9.349247 12.699553 13.141909 9.011523 10.178883 10 C 7.218609 5.845120 6.183603 4.073988 2.083184 11 C 6.596200 4.019174 5.280461 3.826629 1.345701 12 C 4.088690 3.015432 5.833647 2.422627 1.446290 13 C 4.036800 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715556 3.808706 5.597531 2.963480 5.059244 16 C 1.737249 4.233736 7.162075 2.932752 4.268476 17 C 1.714649 6.346257 9.526209 4.977267 5.927361 18 C 2.543235 6.358895 8.775636 4.072377 5.347424 19 C 8.188894 11.583015 12.242487 7.976890 9.179140 20 C 3.982879 7.642661 9.472172 4.749098 6.060093 21 C 4.699298 8.734385 10.829243 6.071733 7.053811 22 C 6.073852 9.959728 11.624693 6.958684 7.964587 23 C 6.764698 10.225750 11.204479 6.763510 8.011903 24 C 6.297186 9.316405 9.899020 5.607061 7.152094 25 C 4.981851 7.997050 8.962595 4.469183 6.128531 26 C 5.267916 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035933 4.683780 29 C 7.843983 3.617370 2.352932 4.949672 5.156109 30 C 6.931673 2.343710 3.610207 4.799895 4.715287 31 C 5.611304 1.354449 4.068829 3.688062 3.682868 32 H 8.006219 6.920101 6.824044 4.796507 3.125377 33 H 6.777310 3.412992 5.101471 4.320130 2.136046 34 H 4.099658 4.781322 5.739720 0.977953 3.249230 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257163 10.606047 6.041049 6.850886 37 H 4.423487 8.746141 11.360696 6.574308 7.303580 38 H 6.770154 10.822059 12.673474 7.979714 8.812364 39 H 7.122451 9.755194 9.735958 5.795244 7.480243 40 H 4.926379 7.377065 7.952770 3.622215 5.632559 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994053 6.125554 43 H 7.374025 2.555508 4.510054 5.769469 5.444452 44 H 4.150912 2.316399 6.159085 3.361913 2.072228 45 H 3.497173 3.845949 6.772778 2.721316 2.044502 46 H 4.208566 4.651743 5.471377 2.630549 5.189756 47 H 3.463580 4.388965 6.572919 3.945718 5.962609 48 H 4.611341 3.467619 4.882064 3.365496 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452118 6.445466 0.000000 9 N 9.194082 11.289227 7.632528 0.000000 10 C 1.321798 1.358184 5.749140 9.975076 0.000000 11 C 2.203554 1.322365 5.676363 11.356426 2.087228 12 C 2.434862 3.603310 3.376455 10.049233 3.473816 13 C 3.298083 4.422535 2.970542 10.011834 4.295819 14 C 4.612014 5.903614 2.477601 10.051376 5.733516 15 C 5.743588 6.945544 3.172203 10.364949 6.792520 16 C 4.717498 6.437264 1.305051 8.894117 5.990991 17 C 6.038068 8.044173 2.306734 7.760539 7.353779 18 C 5.252279 7.378221 1.378667 6.862484 6.559772 19 C 8.260731 10.412961 6.486681 1.163207 9.126256 20 C 5.642882 7.882518 2.462903 5.393134 6.868957 21 C 6.554732 8.806548 3.732655 4.832391 7.735557 22 C 7.280030 9.531825 4.877854 3.510297 8.354276 23 C 7.206600 9.422257 5.089872 2.592218 8.190298 24 C 6.385030 8.561752 4.252119 3.510859 7.372465 25 C 5.551911 7.754344 2.871215 4.833520 6.671795 26 C 4.023905 4.382675 4.427093 11.345556 4.659750 27 C 4.398063 4.502545 5.182017 11.509321 4.788069 28 C 5.483850 5.080345 6.531503 12.822278 5.635617 29 C 6.176456 5.530725 7.208145 13.915484 6.306665 30 C 5.916750 5.429100 6.690577 13.790397 6.209219 31 C 4.909438 4.874148 5.366030 12.572106 5.435012 32 H 2.101052 2.151162 6.370084 9.682592 1.081941 33 H 3.232416 2.149299 6.169750 12.299369 3.147101 34 H 3.261643 5.056524 1.907529 8.163360 4.409266 35 H 5.086754 6.131428 3.322087 10.947835 6.144543 36 H 6.908178 8.932333 3.350784 7.717404 8.207321 37 H 6.921438 9.124471 4.073540 5.635896 8.124770 38 H 8.109784 10.340648 5.835955 3.493170 9.151518 39 H 6.645554 8.712926 4.891965 3.494528 7.514847 40 H 5.142510 7.241847 2.525472 5.647407 6.240721 41 H 4.189401 4.576462 4.923847 10.699617 4.596010 42 H 7.124367 6.257625 8.281163 14.916468 7.132393 43 H 6.713665 6.094988 7.452702 14.704883 6.976484 44 H 3.262707 3.955246 4.086052 10.978988 4.118073 45 H 2.525012 4.187243 2.767008 9.223776 3.752450 46 H 5.647715 6.984994 2.990156 9.638248 6.683351 47 H 6.642694 7.932483 3.470410 10.546361 7.752713 48 H 6.086790 6.954805 4.179245 11.326961 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901004 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969526 2.522588 1.504339 2.481252 17 C 7.214484 4.789554 4.817745 3.915583 4.672558 18 C 6.680887 4.387784 4.270167 3.670775 4.346705 19 C 10.393948 8.972063 8.928116 8.919971 9.263381 20 C 7.399993 5.369003 5.282847 4.933551 5.478300 21 C 8.386611 6.411869 6.528368 6.146311 6.769077 22 C 9.268708 7.491996 7.594966 7.344612 7.885200 23 C 9.275061 7.683407 7.629076 7.543387 7.934273 24 C 8.392746 6.839701 6.597975 6.599052 6.872931 25 C 7.414290 5.641199 5.342754 5.237076 5.562502 26 C 3.319163 2.518453 1.525002 2.538019 2.997949 27 C 3.751908 3.587976 2.534604 3.622778 3.664329 28 C 4.416137 4.729767 3.809702 4.770121 4.655324 29 C 4.715271 5.090069 4.354538 5.125933 5.093480 30 C 4.372317 4.400175 3.851719 4.424445 4.634197 31 C 3.676387 3.114031 2.564716 3.127938 3.614973 32 H 3.132196 4.460723 5.220261 6.637591 7.643311 33 H 1.081055 2.858750 3.601245 4.874323 5.925283 34 H 4.413559 2.665744 1.923670 2.470586 3.066011 35 H 4.906285 2.736236 2.168904 1.093369 2.154248 36 H 8.131657 5.747478 5.877038 4.951741 5.671680 37 H 8.625506 6.564886 6.820698 6.312893 7.046800 38 H 10.103821 8.352752 8.556519 8.275331 8.863586 39 H 8.645598 7.296878 6.939118 7.074752 7.214810 40 H 6.868859 5.155140 4.627113 4.613645 4.791229 41 H 4.046719 3.828658 2.726203 3.862673 3.817611 42 H 5.547967 6.138367 5.438428 6.176509 6.056796 43 H 5.013804 5.081043 4.701132 5.099703 5.346587 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177376 2.732848 4.178949 46 H 6.091054 4.227280 2.788534 2.170420 1.092464 47 H 6.849703 4.710597 3.515007 2.171285 1.092981 48 H 5.882898 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424894 23 C 6.327709 5.206822 4.270279 1.429011 2.800917 24 C 5.545463 4.944574 3.764667 2.452433 2.425319 25 C 4.161917 3.764109 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756190 10.290605 6.763102 27 C 4.872064 7.236187 6.550398 10.519818 7.365669 28 C 6.126853 8.529532 7.903411 11.853928 8.745429 29 C 6.579276 8.992559 8.553449 12.907456 9.546682 30 C 5.875430 8.224401 7.967952 12.731053 9.097489 31 C 4.534315 6.862765 6.616149 11.491818 7.770046 32 H 6.777146 7.955812 7.073288 8.927408 7.172792 33 H 5.731591 7.623507 7.225560 11.306802 8.092716 34 H 2.423631 4.173432 3.158320 7.100100 3.772272 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829014 2.741458 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187453 5.883539 4.634031 2.675956 3.408612 40 H 3.784444 4.035255 2.687819 4.592466 2.152602 41 H 4.888079 7.130899 6.269364 9.753096 6.897772 42 H 7.643366 10.059191 9.629702 13.924450 10.616715 43 H 6.521784 8.787391 8.671919 13.627369 9.876297 44 H 3.380024 5.139821 5.009010 9.885453 6.130859 45 H 2.556540 3.927150 3.540185 8.132907 4.485793 46 H 2.766994 4.796207 4.187643 8.573817 5.083992 47 H 2.690436 4.482117 4.395358 9.435811 5.582032 48 H 3.436360 5.706862 5.403215 10.241550 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036469 9.077446 9.031275 7.922573 6.712399 27 C 8.698272 9.605496 9.359304 8.137015 7.052984 28 C 10.081523 10.988723 10.717732 9.473264 8.413856 29 C 10.846821 11.853699 11.708773 10.518614 9.377774 30 C 10.332344 11.439374 11.457457 10.361850 9.131783 31 C 8.978977 10.110005 10.189890 9.146957 7.885059 32 H 7.948447 8.400360 8.132938 7.369578 6.859091 33 H 9.105668 10.072778 10.137530 9.239080 8.180534 34 H 5.103333 5.998935 5.846433 4.729981 3.535834 35 H 6.804414 8.074363 8.403206 7.546283 6.171291 36 H 2.932194 4.252798 5.275702 5.288971 4.291937 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247785 9.040380 8.663091 7.389036 6.406330 42 H 11.923891 12.919667 12.745669 11.534804 10.415957 43 H 11.065108 12.224334 12.325168 11.275116 10.012333 44 H 7.095342 8.254079 8.567406 7.791206 6.554835 45 H 5.426130 6.526797 6.825767 6.107363 4.917501 46 H 6.440753 7.428330 7.307558 6.150629 4.920062 47 H 6.779493 7.936265 8.091759 7.127044 5.814697 48 H 7.831981 8.935014 8.935033 7.822227 6.540012 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627973 5.616672 6.436681 7.198438 7.207984 33 H 3.174171 3.707453 4.121328 4.109446 3.623710 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600775 10.033371 9.220645 37 H 8.340740 9.143961 10.514579 11.166450 10.527484 38 H 10.055764 10.629479 12.015071 12.850781 12.390345 39 H 8.144754 8.174171 9.455711 10.593242 10.578476 40 H 5.893515 6.117446 7.455320 8.467922 8.313858 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995528 4.059897 45 H 3.463033 4.490934 5.717381 6.142523 5.438012 46 H 3.324187 3.653436 4.731991 5.436515 5.219839 47 H 4.007345 4.726430 5.637063 5.957006 5.402466 48 H 2.666408 3.192195 3.926365 4.232196 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472044 0.000000 33 H 3.117171 4.163172 0.000000 34 H 4.434974 5.040322 4.990452 0.000000 35 H 2.835357 7.123707 4.775677 3.474752 0.000000 36 H 7.860921 8.760487 8.544682 5.216188 5.207827 37 H 9.150397 8.403791 9.278456 5.631674 6.818142 38 H 11.044745 9.155399 10.910894 7.022415 8.942668 39 H 9.441239 7.423580 9.517848 5.019224 8.084089 40 H 7.126869 6.494813 7.597411 2.752257 5.630491 41 H 3.369651 5.280828 4.269638 3.172575 4.523807 42 H 3.390748 7.979692 4.876530 6.933496 6.066636 43 H 2.136503 7.996108 4.120423 6.556915 4.579106 44 H 2.813041 5.156232 2.674041 3.644859 2.556624 45 H 4.109389 4.602899 3.785351 2.558478 3.022905 46 H 4.246923 7.426669 6.270256 2.646014 3.063027 47 H 4.426128 8.601576 6.839902 3.874279 2.512201 48 H 3.062288 7.887489 5.749385 3.741838 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312232 0.000000 38 H 4.712222 2.456521 0.000000 39 H 6.302906 4.960175 4.306913 0.000000 40 H 4.764139 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804193 10.086088 7.324584 5.426031 42 H 11.096122 12.249500 13.922130 11.567822 9.485763 43 H 9.734635 11.177287 13.144217 11.543756 9.235813 44 H 6.030730 7.107281 9.061361 8.306332 6.113532 45 H 4.832534 5.528678 7.345076 6.678596 4.606687 46 H 5.807127 6.876375 8.453260 6.377319 4.041503 47 H 5.372226 6.965039 8.864992 7.545711 5.158368 48 H 6.703007 8.111958 9.924058 8.087234 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995943 4.538486 0.000000 45 H 4.566543 7.201887 6.089708 1.771813 0.000000 46 H 3.494523 6.390637 6.054388 4.766712 4.410452 47 H 4.896114 6.870053 5.981434 4.905119 4.824664 48 H 3.557314 5.128277 4.538819 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692837697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000017 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 219. 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 3.22D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2980 2773. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000678 0.000000372 2 9 0.000000337 0.000001094 0.000000661 3 9 -0.000000419 0.000000338 -0.000000120 4 8 -0.000000095 -0.000000072 -0.000000119 5 7 0.000000586 -0.000000291 0.000000443 6 7 0.000000704 -0.000000508 0.000000176 7 7 0.000001232 -0.000000558 0.000000518 8 7 -0.000000125 0.000000067 -0.000000183 9 7 -0.000000419 -0.000002049 -0.000001148 10 6 0.000000933 -0.000000661 0.000000108 11 6 0.000000912 -0.000000143 0.000000502 12 6 0.000000522 0.000000219 0.000000350 13 6 -0.000000024 0.000000316 0.000000176 14 6 -0.000000187 0.000000624 0.000000166 15 6 -0.000000660 0.000000851 -0.000000018 16 6 -0.000000188 0.000000459 0.000000127 17 6 -0.000000111 0.000000288 0.000000085 18 6 -0.000000173 -0.000000037 -0.000000068 19 6 -0.000000410 -0.000001675 -0.000001006 20 6 -0.000000174 -0.000000490 -0.000000358 21 6 -0.000000067 -0.000000657 -0.000000270 22 6 -0.000000092 -0.000001075 -0.000000518 23 6 -0.000000252 -0.000001333 -0.000000722 24 6 -0.000000434 -0.000001134 -0.000000710 25 6 -0.000000397 -0.000000705 -0.000000587 26 6 -0.000000025 0.000000531 0.000000211 27 6 -0.000000199 0.000000330 0.000000027 28 6 -0.000000296 0.000000571 0.000000057 29 6 -0.000000090 0.000000893 0.000000339 30 6 0.000000086 0.000001085 0.000000562 31 6 0.000000089 0.000000926 0.000000441 32 1 0.000000973 -0.000001139 0.000000102 33 1 0.000000870 0.000000226 0.000000584 34 1 -0.000000163 -0.000000144 -0.000000144 35 1 -0.000000019 0.000000937 0.000000390 36 1 0.000000010 0.000000274 0.000000109 37 1 0.000000127 -0.000000487 -0.000000126 38 1 0.000000003 -0.000001182 -0.000000505 39 1 -0.000000611 -0.000001312 -0.000000955 40 1 -0.000000499 -0.000000599 -0.000000571 41 1 -0.000000327 0.000000048 -0.000000160 42 1 -0.000000148 0.000001047 0.000000370 43 1 0.000000206 0.000001387 0.000000724 44 1 0.000000641 0.000000468 0.000000610 45 1 0.000000529 0.000000047 0.000000326 46 1 -0.000000772 0.000000532 -0.000000234 47 1 -0.000000771 0.000001033 -0.000000025 48 1 -0.000000676 0.000000984 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002049 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000031 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= 7.73D-12 DEPred=-9.40D-12 R=-8.23D-01 Trust test=-8.23D-01 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 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 --- 0.00191 0.00256 0.00307 0.00399 0.00498 Eigenvalues --- 0.00797 0.00943 0.01209 0.01425 0.01627 Eigenvalues --- 0.01798 0.01921 0.02041 0.02068 0.02081 Eigenvalues --- 0.02128 0.02141 0.02164 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02208 0.02229 0.02233 Eigenvalues --- 0.02241 0.02253 0.02267 0.02300 0.02399 Eigenvalues --- 0.02485 0.02495 0.03111 0.04631 0.04637 Eigenvalues --- 0.04890 0.05107 0.05456 0.05539 0.05581 Eigenvalues --- 0.05755 0.06015 0.06564 0.06716 0.07133 Eigenvalues --- 0.07421 0.08537 0.08572 0.09869 0.12616 Eigenvalues --- 0.15035 0.15543 0.15817 0.15879 0.15955 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16019 0.16111 0.16189 0.16891 0.18457 Eigenvalues --- 0.18902 0.19301 0.20738 0.22006 0.22093 Eigenvalues --- 0.22300 0.22965 0.23002 0.23363 0.23856 Eigenvalues --- 0.23974 0.24573 0.24773 0.24845 0.24973 Eigenvalues --- 0.25076 0.25124 0.25817 0.26151 0.26591 Eigenvalues --- 0.27404 0.29323 0.29412 0.29490 0.31125 Eigenvalues --- 0.32455 0.33480 0.34431 0.34481 0.34520 Eigenvalues --- 0.34581 0.34688 0.34817 0.35302 0.35352 Eigenvalues --- 0.35415 0.35444 0.35474 0.35491 0.35609 Eigenvalues --- 0.35694 0.35962 0.36062 0.36378 0.36941 Eigenvalues --- 0.39716 0.40408 0.40984 0.41805 0.42337 Eigenvalues --- 0.42869 0.44200 0.45360 0.45701 0.46525 Eigenvalues --- 0.46708 0.46819 0.47512 0.47527 0.47901 Eigenvalues --- 0.47999 0.48376 0.49108 0.50801 0.51427 Eigenvalues --- 0.52262 0.53741 0.54097 0.56080 0.59240 Eigenvalues --- 0.63630 0.67568 1.26027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.86250257D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91262159D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 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2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 -0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01324 D103 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-8.148704D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979385 6.699118 2 9 0 -1.993587 10.817064 2.790059 3 9 0 2.391070 9.345636 -0.041704 4 8 0 1.083792 8.428312 4.480284 5 7 0 1.110961 11.214344 5.090829 6 7 0 2.125212 10.941048 5.939623 7 7 0 2.681803 12.650502 4.565855 8 7 0 -0.489285 7.380115 6.492279 9 7 0 3.766242 4.199941 11.972470 10 6 0 3.039720 11.827057 5.584922 11 6 0 1.460336 12.231166 4.281557 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196322 4.182438 14 6 0 -1.352503 8.344424 4.379586 15 6 0 -1.369614 7.119280 3.455854 16 6 0 -1.475251 7.895616 5.810159 17 6 0 -2.183640 7.277649 8.054227 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681996 11.262305 20 6 0 0.123672 6.433772 8.681939 21 6 0 -0.110554 6.363027 10.063670 22 6 0 0.820045 5.787202 10.912887 23 6 0 2.016356 5.273850 10.389999 24 6 0 2.265953 5.345827 9.012367 25 6 0 1.325539 5.921059 8.171991 26 6 0 0.071670 9.646019 2.730611 27 6 0 1.188202 9.284992 1.974452 28 6 0 1.302792 9.709720 0.659448 29 6 0 0.338848 10.493379 0.044091 30 6 0 -0.779693 10.860660 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997091 11.883994 6.085717 33 1 0 0.802748 12.631562 3.522649 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210903 8.979288 4.143889 36 1 0 -2.733836 7.069990 8.960794 37 1 0 -1.020652 6.776437 10.485648 38 1 0 0.630868 5.739948 11.979857 39 1 0 3.190933 4.948824 8.607960 40 1 0 1.514059 5.969924 7.105434 41 1 0 1.960915 8.672302 2.421527 42 1 0 0.461927 10.806425 -0.986573 43 1 0 -1.566286 11.471870 0.357105 44 1 0 -0.941647 11.087925 4.835972 45 1 0 -0.251924 10.115143 6.146428 46 1 0 -0.489831 6.497034 3.635493 47 1 0 -2.264920 6.519246 3.637495 48 1 0 -1.371371 7.427253 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927244 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639108 4.246559 4.795710 0.000000 5 N 5.446914 3.884532 5.610139 2.852276 0.000000 6 N 5.938297 5.186486 6.196152 3.086757 1.350499 7 N 7.632948 5.326745 5.677700 4.515291 2.192189 8 N 2.556056 5.270862 7.406258 2.760691 4.384765 9 N 9.349248 12.699552 13.141904 9.011520 10.178867 10 C 7.218613 5.845128 6.183617 4.073983 2.083185 11 C 6.596214 4.019183 5.280448 3.826614 1.345701 12 C 4.088701 3.015432 5.833647 2.422627 1.446290 13 C 4.036804 2.886263 4.882651 1.404054 2.500586 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715550 3.808705 5.597528 2.963482 5.059244 16 C 1.737249 4.233738 7.162074 2.932752 4.268475 17 C 1.714648 6.346263 9.526209 4.977269 5.927367 18 C 2.543235 6.358898 8.775635 4.072377 5.347424 19 C 8.188895 11.583014 12.242482 7.976887 9.179126 20 C 3.982879 7.642662 9.472170 4.749097 6.060089 21 C 4.699297 8.734396 10.829251 6.071743 7.053830 22 C 6.073851 9.959737 11.624699 6.958692 7.964600 23 C 6.764699 10.225750 11.204476 6.763508 8.011892 24 C 6.297188 9.316396 9.899006 5.607048 7.152059 25 C 4.981853 7.997041 8.962582 4.469168 6.128497 26 C 5.267919 2.374904 3.627062 2.359779 3.018344 27 C 6.424960 3.624395 2.348501 2.650282 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931677 2.343710 3.610208 4.799895 4.715292 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006219 6.920110 6.824064 4.796505 3.125377 33 H 6.777330 3.413001 5.101440 4.320111 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249223 35 H 2.845766 2.292925 6.231497 3.357343 4.114237 36 H 2.448639 7.257169 10.606046 6.041051 6.850894 37 H 4.423486 8.746163 11.360712 6.574327 7.303620 38 H 6.770153 10.822073 12.673486 7.979727 8.812390 39 H 7.122453 9.755177 9.735935 5.795222 7.480190 40 H 4.926382 7.377046 7.952746 3.622184 5.632501 41 H 6.561039 4.513747 2.589579 2.251079 3.782800 42 H 8.877448 4.504732 2.597744 5.994052 6.125558 43 H 7.374030 2.555508 4.510054 5.769469 5.444458 44 H 4.150929 2.316398 6.159083 3.361913 2.072229 45 H 3.497182 3.845946 6.772780 2.721318 2.044502 46 H 4.208559 4.651741 5.471371 2.630551 5.189754 47 H 3.463570 4.388965 6.572917 3.945719 5.962608 48 H 4.611335 3.467616 4.882062 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452108 6.445455 0.000000 9 N 9.194060 11.289195 7.632529 0.000000 10 C 1.321798 1.358184 5.749128 9.975043 0.000000 11 C 2.203554 1.322366 5.676355 11.356404 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733515 15 C 5.743590 6.945538 3.172206 10.364955 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990987 17 C 6.038066 8.044179 2.306734 7.760541 7.353779 18 C 5.252272 7.378216 1.378668 6.862484 6.559763 19 C 8.260710 10.412932 6.486681 1.163207 9.126226 20 C 5.642871 7.882507 2.462903 5.393135 6.868942 21 C 6.554745 8.806564 3.732658 4.832391 7.735569 22 C 7.280037 9.531833 4.877857 3.510297 8.354281 23 C 7.206582 9.422233 5.089873 2.592218 8.190272 24 C 6.384987 8.561698 4.252117 3.510859 7.372410 25 C 5.551868 7.754294 2.871212 4.833520 6.671743 26 C 4.023915 4.382674 4.427092 11.345553 4.659757 27 C 4.398078 4.502540 5.182015 11.509317 4.788079 28 C 5.483866 5.080343 6.531502 12.822274 5.635630 29 C 6.176471 5.530729 7.208145 13.915481 6.306679 30 C 5.916762 5.429108 6.690576 13.790394 6.209232 31 C 4.909447 4.874154 5.366030 12.572103 5.435022 32 H 2.101052 2.151162 6.370070 9.682552 1.081941 33 H 3.232416 2.149299 6.169745 12.299349 3.147101 34 H 3.261640 5.056509 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908177 8.932343 3.350784 7.717407 8.207323 37 H 6.921473 9.124515 4.073546 5.635895 8.124808 38 H 8.109805 10.340673 5.835958 3.493170 9.151539 39 H 6.645490 8.712846 4.891961 3.494529 7.514767 40 H 5.142441 7.241769 2.525467 5.647407 6.240641 41 H 4.189416 4.576451 4.923845 10.699613 4.596016 42 H 7.124383 6.257630 8.281162 14.916465 7.132408 43 H 6.713676 6.094999 7.452702 14.704880 6.976498 44 H 3.262705 3.955250 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752447 46 H 5.647718 6.984984 2.990160 9.638256 6.683348 47 H 6.642694 7.932479 3.470413 10.546369 7.752711 48 H 6.086796 6.954801 4.179248 11.326967 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214494 4.789564 4.817749 3.915583 4.672553 18 C 6.680886 4.387789 4.270168 3.670775 4.346705 19 C 10.393928 8.972060 8.928114 8.919972 9.263387 20 C 7.399987 5.369006 5.282848 4.933551 5.478302 21 C 8.386631 6.411889 6.528379 6.146315 6.769076 22 C 9.268720 7.492012 7.594975 7.344615 7.885200 23 C 9.275045 7.683406 7.629074 7.543388 7.934278 24 C 8.392703 6.839682 6.597963 6.599050 6.872941 25 C 7.414250 5.641178 5.342741 5.237074 5.562511 26 C 3.319158 2.518453 1.525002 2.538018 2.997948 27 C 3.751896 3.587976 2.534604 3.622777 3.664326 28 C 4.416127 4.729767 3.809702 4.770120 4.655322 29 C 4.715267 5.090069 4.354538 5.125933 5.093478 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614971 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601235 4.874320 5.925274 34 H 4.413545 2.665744 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131671 5.747488 5.877042 4.951741 5.671675 37 H 8.625550 6.564923 6.820719 6.312900 7.046795 38 H 10.103849 8.352777 8.556533 8.275336 8.863584 39 H 8.645533 7.296846 6.939098 7.074748 7.214823 40 H 6.868793 5.155101 4.627087 4.613640 4.791244 41 H 4.046703 3.828658 2.726203 3.862672 3.817608 42 H 5.547963 6.138367 5.438428 6.176509 6.056793 43 H 5.013810 5.081043 4.701132 5.099704 5.346585 44 H 2.717333 1.091099 2.189647 2.811386 4.223508 45 H 3.299566 1.091280 2.177376 2.732847 4.178949 46 H 6.091043 4.227281 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882891 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699282 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979266 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236187 6.550398 10.519815 7.365668 28 C 6.126852 8.529533 7.903410 11.853924 8.745428 29 C 6.579276 8.992561 8.553450 12.907453 9.546681 30 C 5.875431 8.224404 7.967954 12.731050 9.097490 31 C 4.534316 6.862769 6.616151 11.491816 7.770047 32 H 6.777139 7.955808 7.073276 8.927370 7.172772 33 H 5.731594 7.623522 7.225563 11.306785 8.092714 34 H 2.423631 4.173433 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741452 2.729871 4.583060 2.163391 38 H 6.866427 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675957 3.408612 40 H 3.784441 4.035260 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269363 9.753092 6.897770 42 H 7.643366 10.059193 9.629702 13.924447 10.616715 43 H 6.521786 8.787395 8.671921 13.627367 9.876298 44 H 3.380032 5.139836 5.009019 9.885452 6.130865 45 H 2.556542 3.927161 3.540191 8.132906 4.485797 46 H 2.766994 4.796203 4.187644 8.573824 5.083995 47 H 2.690435 4.482110 4.395357 9.435818 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036479 9.077454 9.031273 7.922562 6.712387 27 C 8.698281 9.605503 9.359301 8.137002 7.052970 28 C 10.081532 10.988730 10.717730 9.473251 8.413844 29 C 10.846830 11.853707 11.708771 10.518602 9.377762 30 C 10.332355 11.439382 11.457455 10.361839 9.131772 31 C 8.978988 10.110014 10.189889 9.146947 7.885048 32 H 7.948455 8.400361 8.132906 7.369514 6.859032 33 H 9.105691 10.072794 10.137518 9.239042 8.180498 34 H 5.103343 5.998942 5.846432 4.729969 3.535820 35 H 6.804417 8.074366 8.403206 7.546280 6.171288 36 H 2.932190 4.252796 5.275706 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247793 9.040386 8.663088 7.389022 6.406315 42 H 11.923900 12.919675 12.745667 11.534792 10.415945 43 H 11.065119 12.224343 12.325167 11.275106 10.012323 44 H 7.095365 8.254097 8.567408 7.791191 6.554820 45 H 5.426153 6.526815 6.825768 6.107346 4.917482 46 H 6.440751 7.428331 7.307565 6.150641 4.920074 47 H 6.779486 7.936260 8.091764 7.127059 5.814712 48 H 7.831980 8.935015 8.935038 7.822235 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627983 5.616686 6.436700 7.198457 7.208001 33 H 3.174156 3.707427 4.121301 4.109427 3.623702 34 H 3.195862 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302190 8.312496 9.600775 10.033373 9.220648 37 H 8.340760 9.143978 10.514597 11.166468 10.527504 38 H 10.055777 10.629492 12.015084 12.850794 12.390359 39 H 8.144734 8.174149 9.455689 10.593221 10.578457 40 H 5.893491 6.117421 7.455296 8.467900 8.313837 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745624 3.996888 4.937641 4.995525 4.059895 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324184 3.653431 4.731986 5.436511 5.219836 47 H 4.007344 4.726427 5.637061 5.957004 5.402465 48 H 2.666407 3.192194 3.926363 4.232193 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117165 4.163172 0.000000 34 H 4.434974 5.040314 4.990436 0.000000 35 H 2.835358 7.123707 4.775682 3.474752 0.000000 36 H 7.860925 8.760484 8.544702 5.216190 5.207826 37 H 9.150417 8.403825 9.278504 5.631691 6.818150 38 H 11.044759 9.155416 10.910924 7.022427 8.942672 39 H 9.441220 7.423489 9.517788 5.019204 8.084083 40 H 7.126848 6.494728 7.597350 2.752226 5.630485 41 H 3.369651 5.280840 4.269609 3.172574 4.523807 42 H 3.390748 7.979713 4.876512 6.933496 6.066637 43 H 2.136503 7.996124 4.120422 6.556915 4.579108 44 H 2.813039 5.156231 2.674050 3.644860 2.556627 45 H 4.109387 4.602896 3.785356 2.558480 3.022901 46 H 4.246920 7.426668 6.270241 2.646018 3.063027 47 H 4.426127 8.601575 6.839896 3.874281 2.512202 48 H 3.062285 7.887494 5.749373 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312218 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764149 4.301287 4.959125 2.472274 0.000000 41 H 8.207929 8.804209 10.086100 7.324561 5.426003 42 H 11.096124 12.249519 13.922143 11.567802 9.485742 43 H 9.734639 11.177308 13.144231 11.543738 9.235794 44 H 6.030746 7.107322 9.061389 8.306304 6.113500 45 H 4.832545 5.528719 7.345104 6.678567 4.606650 46 H 5.807122 6.876370 8.453257 6.377336 4.041523 47 H 5.372217 6.965024 8.864982 7.545733 5.158395 48 H 6.703003 8.111955 9.924057 8.087245 5.702679 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482148 5.995940 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494518 6.390633 6.054385 4.766714 4.410454 47 H 4.896112 6.870051 5.981433 4.905122 4.824663 48 H 3.557313 5.128274 4.538815 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293475 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695072920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000015 -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 3.11D-15 for 1508. 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 3.22D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3119 1485. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000030 0.000000722 0.000000292 2 9 0.000000301 0.000001093 0.000000668 3 9 -0.000000450 0.000000362 -0.000000117 4 8 -0.000000144 -0.000000031 -0.000000195 5 7 0.000000725 -0.000000018 0.000000231 6 7 0.000000862 -0.000000680 0.000000307 7 7 0.000000851 -0.000000534 0.000000330 8 7 -0.000000245 0.000000070 -0.000000098 9 7 -0.000000385 -0.000002073 -0.000001117 10 6 0.000000917 -0.000000825 0.000000257 11 6 0.000000932 -0.000000019 0.000000488 12 6 0.000000463 0.000000082 0.000000362 13 6 0.000000089 0.000000388 0.000000140 14 6 -0.000000181 0.000000617 0.000000202 15 6 -0.000000620 0.000000793 -0.000000022 16 6 -0.000000098 0.000000452 0.000000072 17 6 -0.000000012 0.000000300 0.000000051 18 6 -0.000000131 -0.000000113 0.000000000 19 6 -0.000000536 -0.000001609 -0.000001120 20 6 -0.000000191 -0.000000467 -0.000000306 21 6 -0.000000028 -0.000000646 -0.000000325 22 6 0.000000066 -0.000001101 -0.000000584 23 6 -0.000000296 -0.000001314 -0.000000682 24 6 -0.000000509 -0.000001145 -0.000000666 25 6 -0.000000344 -0.000000775 -0.000000523 26 6 0.000000002 0.000000526 0.000000230 27 6 -0.000000198 0.000000354 0.000000003 28 6 -0.000000257 0.000000512 0.000000133 29 6 -0.000000099 0.000000918 0.000000313 30 6 0.000000095 0.000001098 0.000000493 31 6 0.000000114 0.000000914 0.000000496 32 1 0.000001031 -0.000001125 0.000000127 33 1 0.000000937 0.000000171 0.000000682 34 1 -0.000000199 -0.000000153 -0.000000080 35 1 -0.000000039 0.000000946 0.000000380 36 1 0.000000043 0.000000258 0.000000153 37 1 0.000000115 -0.000000429 -0.000000129 38 1 0.000000017 -0.000001153 -0.000000524 39 1 -0.000000648 -0.000001337 -0.000000950 40 1 -0.000000535 -0.000000621 -0.000000593 41 1 -0.000000335 0.000000068 -0.000000180 42 1 -0.000000147 0.000001044 0.000000371 43 1 0.000000193 0.000001388 0.000000728 44 1 0.000000642 0.000000464 0.000000554 45 1 0.000000526 0.000000062 0.000000380 46 1 -0.000000796 0.000000544 -0.000000245 47 1 -0.000000789 0.000001027 -0.000000021 48 1 -0.000000678 0.000000995 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 RMS 0.000000606 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 0.000000043 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= -3.50D-11 DEPred=-8.15D-12 R= 4.30D+00 Trust test= 4.30D+00 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 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 --- 0.00190 0.00267 0.00302 0.00396 0.00470 Eigenvalues --- 0.00803 0.00948 0.01228 0.01421 0.01628 Eigenvalues --- 0.01797 0.01921 0.02042 0.02068 0.02082 Eigenvalues --- 0.02128 0.02142 0.02164 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02208 0.02229 0.02233 Eigenvalues --- 0.02243 0.02254 0.02268 0.02300 0.02401 Eigenvalues --- 0.02484 0.02496 0.03116 0.04635 0.04638 Eigenvalues --- 0.04921 0.05108 0.05448 0.05539 0.05583 Eigenvalues --- 0.05725 0.06034 0.06593 0.06716 0.07130 Eigenvalues --- 0.07420 0.08541 0.08567 0.09884 0.12614 Eigenvalues --- 0.15037 0.15552 0.15821 0.15876 0.15956 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16015 Eigenvalues --- 0.16019 0.16112 0.16185 0.16886 0.18509 Eigenvalues --- 0.18932 0.19296 0.20776 0.22011 0.22144 Eigenvalues --- 0.22352 0.22966 0.23044 0.23352 0.23851 Eigenvalues --- 0.23974 0.24578 0.24779 0.24847 0.24973 Eigenvalues --- 0.25077 0.25122 0.25813 0.26155 0.26585 Eigenvalues --- 0.27410 0.29324 0.29398 0.29490 0.31120 Eigenvalues --- 0.32469 0.33474 0.34442 0.34489 0.34523 Eigenvalues --- 0.34596 0.34688 0.34818 0.35306 0.35357 Eigenvalues --- 0.35415 0.35444 0.35473 0.35491 0.35614 Eigenvalues --- 0.35696 0.35962 0.36055 0.36380 0.36942 Eigenvalues --- 0.39723 0.40423 0.40932 0.41792 0.42343 Eigenvalues --- 0.42885 0.44228 0.45360 0.45823 0.46542 Eigenvalues --- 0.46731 0.46822 0.47503 0.47530 0.47910 Eigenvalues --- 0.48006 0.48366 0.49131 0.50804 0.51474 Eigenvalues --- 0.52325 0.53755 0.54104 0.56069 0.59253 Eigenvalues --- 0.63609 0.67597 1.26027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-3.64600582D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89645614D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 -0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 -0.00000 0.00000 0.00000 0.00000 2.14388 A41 2.15705 0.00000 0.00000 -0.00000 -0.00000 2.15705 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 0.00000 -0.00000 -0.00000 2.24930 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11524 -0.00000 0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07542 0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09904 -0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 -0.00000 0.00000 -0.00000 -0.00000 2.09545 A59 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A60 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 A73 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A74 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A75 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 A76 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A77 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11911 0.00000 0.00000 0.00000 0.00000 2.11911 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08132 A81 2.08307 0.00000 0.00000 0.00000 0.00000 2.08307 A82 2.05228 0.00000 0.00000 -0.00000 -0.00000 2.05228 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14198 0.00000 0.00000 -0.00000 -0.00000 3.14198 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00001 0.00001 3.11675 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11245 -0.00000 0.00000 0.00000 0.00000 -3.11245 D5 1.28153 -0.00000 0.00000 0.00000 0.00000 1.28153 D6 -0.82131 0.00000 0.00000 0.00000 0.00000 -0.82130 D7 -2.92051 -0.00000 0.00000 0.00000 0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11642 0.00000 0.00000 0.00000 0.00000 3.11642 D10 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D11 -3.13235 0.00000 0.00000 0.00000 0.00000 -3.13235 D12 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D13 0.03879 -0.00000 0.00000 -0.00000 -0.00000 0.03879 D14 -1.55501 0.00000 0.00000 0.00001 0.00001 -1.55499 D15 2.58200 0.00000 0.00000 0.00002 0.00002 2.58201 D16 0.54350 0.00000 0.00000 0.00002 0.00002 0.54352 D17 1.55411 0.00000 0.00000 0.00002 0.00002 1.55413 D18 -0.59207 0.00000 0.00000 0.00002 0.00002 -0.59205 D19 -2.63056 0.00000 0.00000 0.00002 0.00002 -2.63054 D20 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D21 3.13369 -0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00194 0.00000 0.00000 -0.00000 -0.00000 0.00194 D25 3.13150 -0.00000 0.00000 0.00000 0.00000 3.13150 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12396 -0.00000 0.00000 -0.00001 -0.00001 -3.12396 D28 0.01391 -0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14158 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000193 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.600340D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965467 7.979394 6.699119 2 9 0 -1.993587 10.817055 2.790057 3 9 0 2.391084 9.345651 -0.041697 4 8 0 1.083798 8.428312 4.480286 5 7 0 1.110950 11.214351 5.090828 6 7 0 2.125214 10.941055 5.939607 7 7 0 2.681767 12.650538 4.565860 8 7 0 -0.489282 7.380105 6.492276 9 7 0 3.766229 4.199916 11.972468 10 6 0 3.039707 11.827081 5.584909 11 6 0 1.460303 12.231191 4.281568 12 6 0 -0.109734 10.439015 5.114066 13 6 0 -0.053225 9.196318 4.182439 14 6 0 -1.352496 8.344416 4.379582 15 6 0 -1.369599 7.119271 3.455853 16 6 0 -1.475246 7.895610 5.810156 17 6 0 -2.183633 7.277660 8.054230 18 6 0 -0.864001 7.030442 7.772138 19 6 0 2.981158 4.681976 11.262303 20 6 0 0.123674 6.433769 8.681939 21 6 0 -0.110531 6.363072 10.063676 22 6 0 0.820065 5.787242 10.912892 23 6 0 2.016350 5.273836 10.389998 24 6 0 2.265925 5.345767 9.012359 25 6 0 1.325515 5.921004 8.171984 26 6 0 0.071676 9.646019 2.730612 27 6 0 1.188212 9.284999 1.974456 28 6 0 1.302802 9.709729 0.659453 29 6 0 0.338856 10.493384 0.044094 30 6 0 -0.779688 10.860658 0.785680 31 6 0 -0.892153 10.436131 2.099933 32 1 0 3.997082 11.884023 6.085694 33 1 0 0.802701 12.631590 3.522674 34 1 0 0.898811 7.980883 5.329979 35 1 0 -2.210898 8.979275 4.143881 36 1 0 -2.733827 7.070007 8.960799 37 1 0 -1.020608 6.776525 10.485657 38 1 0 0.630906 5.740024 11.979868 39 1 0 3.190886 4.948721 8.607948 40 1 0 1.514017 5.969834 7.105422 41 1 0 1.960926 8.672311 2.421532 42 1 0 0.461936 10.806431 -0.986569 43 1 0 -1.566284 11.471865 0.357104 44 1 0 -0.941657 11.087913 4.835976 45 1 0 -0.251922 10.115135 6.146430 46 1 0 -0.489815 6.497028 3.635496 47 1 0 -2.264904 6.519234 3.637490 48 1 0 -1.371353 7.427242 2.407450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927234 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639105 4.246559 4.795711 0.000000 5 N 5.446900 3.884526 5.610134 2.852282 0.000000 6 N 5.938294 5.186479 6.196128 3.086752 1.350499 7 N 7.632931 5.326732 5.677707 4.515309 2.192189 8 N 2.556056 5.270861 7.406260 2.760693 4.384774 9 N 9.349246 12.699554 13.141910 9.011524 10.178889 10 C 7.218606 5.845117 6.183600 4.073990 2.083184 11 C 6.596193 4.019171 5.280465 3.826634 1.345701 12 C 4.088685 3.015432 5.833647 2.422627 1.446290 13 C 4.036798 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008576 5.879165 2.439817 3.848502 15 C 3.715559 3.808707 5.597532 2.963480 5.059245 16 C 1.737249 4.233735 7.162075 2.932752 4.268476 17 C 1.714649 6.346254 9.526210 4.977267 5.927357 18 C 2.543235 6.358894 8.775636 4.072376 5.347424 19 C 8.188894 11.583015 12.242487 7.976890 9.179146 20 C 3.982879 7.642660 9.472172 4.749098 6.060095 21 C 4.699298 8.734380 10.829240 6.071728 7.053803 22 C 6.073852 9.959725 11.624690 6.958681 7.964582 23 C 6.764698 10.225750 11.204480 6.763510 8.011908 24 C 6.297185 9.316409 9.899025 5.607067 7.152109 25 C 4.981850 7.997055 8.962600 4.469189 6.128546 26 C 5.267914 2.374904 3.627062 2.359779 3.018340 27 C 6.424958 3.624395 2.348501 2.650282 3.666080 28 C 7.595377 4.078214 1.344813 4.035933 4.683779 29 C 7.843982 3.617370 2.352932 4.949672 5.156107 30 C 6.931671 2.343710 3.610207 4.799895 4.715285 31 C 5.611301 1.354449 4.068829 3.688062 3.682866 32 H 8.006217 6.920099 6.824038 4.796509 3.125377 33 H 6.777302 3.412989 5.101480 4.320137 2.136046 34 H 4.099658 4.781322 5.739720 0.977953 3.249233 35 H 2.845764 2.292923 6.231496 3.357343 4.114237 36 H 2.448641 7.257161 10.606047 6.041048 6.850882 37 H 4.423488 8.746133 11.360689 6.574299 7.303562 38 H 6.770154 10.822053 12.673469 7.979708 8.812353 39 H 7.122450 9.755201 9.735966 5.795254 7.480266 40 H 4.926377 7.377073 7.952780 3.622229 5.632585 41 H 6.561040 4.513747 2.589579 2.251080 3.782800 42 H 8.877445 4.504732 2.597744 5.994053 6.125551 43 H 7.374023 2.555508 4.510054 5.769469 5.444450 44 H 4.150904 2.316399 6.159086 3.361913 2.072228 45 H 3.497168 3.845950 6.772777 2.721315 2.044503 46 H 4.208568 4.651745 5.471379 2.630549 5.189757 47 H 3.463586 4.388965 6.572921 3.945718 5.962609 48 H 4.611344 3.467620 4.882064 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452123 6.445471 0.000000 9 N 9.194090 11.289239 7.632528 0.000000 10 C 1.321798 1.358184 5.749145 9.975088 0.000000 11 C 2.203554 1.322365 5.676367 11.356435 2.087228 12 C 2.434862 3.603310 3.376455 10.049235 3.473816 13 C 3.298082 4.422537 2.970543 10.011834 4.295819 14 C 4.612015 5.903615 2.477601 10.051375 5.733517 15 C 5.743587 6.945546 3.172201 10.364946 6.792521 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038067 8.044170 2.306734 7.760539 7.353778 18 C 5.252282 7.378223 1.378667 6.862483 6.559774 19 C 8.260739 10.412972 6.486680 1.163207 9.126268 20 C 5.642887 7.882523 2.462903 5.393134 6.868963 21 C 6.554726 8.806540 3.732654 4.832390 7.735551 22 C 7.280026 9.531821 4.877853 3.510297 8.354273 23 C 7.206608 9.422266 5.089872 2.592217 8.190309 24 C 6.385050 8.561774 4.252120 3.510859 7.372489 25 C 5.551931 7.754365 2.871216 4.833519 6.671817 26 C 4.023901 4.382676 4.427093 11.345557 4.659748 27 C 4.398058 4.502548 5.182017 11.509322 4.788067 28 C 5.483844 5.080346 6.531504 12.822278 5.635613 29 C 6.176451 5.530724 7.208146 13.915485 6.306660 30 C 5.916746 5.429098 6.690577 13.790398 6.209215 31 C 4.909435 4.874146 5.366030 12.572106 5.435009 32 H 2.101052 2.151162 6.370090 9.682608 1.081941 33 H 3.232416 2.149299 6.169753 12.299376 3.147101 34 H 3.261645 5.056530 1.907530 8.163361 4.409270 35 H 5.086755 6.131428 3.322087 10.947835 6.144543 36 H 6.908176 8.932328 3.350784 7.717403 8.207319 37 H 6.921422 9.124452 4.073538 5.635896 8.124753 38 H 8.109774 10.340636 5.835953 3.493170 9.151507 39 H 6.645582 8.712960 4.891966 3.494528 7.514882 40 H 5.142540 7.241880 2.525474 5.647407 6.240755 41 H 4.189396 4.576466 4.923848 10.699618 4.596008 42 H 7.124362 6.257623 8.281163 14.916469 7.132388 43 H 6.713661 6.094984 7.452702 14.704884 6.976480 44 H 3.262708 3.955245 4.086051 10.978989 4.118073 45 H 2.525014 4.187243 2.767009 9.223777 3.752450 46 H 5.647715 6.984998 2.990154 9.638243 6.683352 47 H 6.642694 7.932485 3.470409 10.546358 7.752714 48 H 6.086788 6.954807 4.179243 11.326957 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392793 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901006 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969525 2.522588 1.504339 2.481252 17 C 7.214479 4.789550 4.817744 3.915583 4.672560 18 C 6.680887 4.387782 4.270166 3.670775 4.346704 19 C 10.393956 8.972065 8.928116 8.919971 9.263378 20 C 7.399996 5.369003 5.282847 4.933550 5.478299 21 C 8.386603 6.411860 6.528363 6.146310 6.769078 22 C 9.268703 7.491990 7.594962 7.344610 7.885200 23 C 9.275068 7.683409 7.629076 7.543386 7.934271 24 C 8.392764 6.839710 6.597980 6.599052 6.872927 25 C 7.414307 5.641208 5.342759 5.237077 5.562497 26 C 3.319166 2.518453 1.525002 2.538019 2.997950 27 C 3.751912 3.587975 2.534604 3.622779 3.664330 28 C 4.416140 4.729767 3.809702 4.770121 4.655326 29 C 4.715272 5.090069 4.354538 5.125933 5.093482 30 C 4.372316 4.400175 3.851719 4.424445 4.634198 31 C 3.676386 3.114031 2.564716 3.127938 3.614974 32 H 3.132196 4.460723 5.220261 6.637592 7.643311 33 H 1.081055 2.858750 3.601249 4.874324 5.925287 34 H 4.413565 2.665745 1.923670 2.470586 3.066009 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131651 5.747473 5.877037 4.951741 5.671683 37 H 8.625487 6.564870 6.820689 6.312890 7.046802 38 H 10.103809 8.352742 8.556513 8.275330 8.863587 39 H 8.645626 7.296892 6.939126 7.074753 7.214804 40 H 6.868888 5.155157 4.627124 4.613647 4.791222 41 H 4.046725 3.828658 2.726203 3.862674 3.817612 42 H 5.547968 6.138367 5.438428 6.176510 6.056797 43 H 5.013802 5.081043 4.701132 5.099703 5.346588 44 H 2.717326 1.091099 2.189647 2.811381 4.223506 45 H 3.299563 1.091280 2.177376 2.732849 4.178949 46 H 6.091058 4.227280 2.788535 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882900 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433011 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610929 5.699280 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722663 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452351 2.424894 23 C 6.327708 5.206821 4.270278 1.429010 2.800917 24 C 5.545464 4.944572 3.764667 2.452432 2.425318 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247915 5.756189 10.290606 6.763101 27 C 4.872064 7.236186 6.550398 10.519819 7.365669 28 C 6.126853 8.529532 7.903410 11.853928 8.745430 29 C 6.579276 8.992558 8.553449 12.907457 9.546682 30 C 5.875429 8.224399 7.967951 12.731053 9.097489 31 C 4.534314 6.862763 6.616149 11.491818 7.770046 32 H 6.777148 7.955812 7.073292 8.927422 7.172799 33 H 5.731590 7.623500 7.225559 11.306808 8.092718 34 H 2.423631 4.173431 3.158319 7.100101 3.772272 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607623 2.940727 37 H 4.829012 2.741460 2.729870 4.583061 2.163391 38 H 6.866423 5.069181 4.648109 2.675454 3.408064 39 H 6.187453 5.883538 4.634031 2.675956 3.408612 40 H 3.784444 4.035253 2.687818 4.592466 2.152602 41 H 4.888080 7.130899 6.269365 9.753097 6.897773 42 H 7.643366 10.059191 9.629702 13.924450 10.616716 43 H 6.521784 8.787389 8.671918 13.627369 9.876297 44 H 3.380021 5.139814 5.009007 9.885454 6.130858 45 H 2.556540 3.927146 3.540183 8.132908 4.485792 46 H 2.766994 4.796208 4.187643 8.573812 5.083990 47 H 2.690437 4.482121 4.395359 9.435808 5.582031 48 H 3.436360 5.706864 5.403215 10.241546 6.526201 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036465 9.077442 9.031275 7.922578 6.712404 27 C 8.698268 9.605492 9.359305 8.137020 7.052989 28 C 10.081519 10.988720 10.717733 9.473269 8.413861 29 C 10.846817 11.853696 11.708774 10.518618 9.377779 30 C 10.332340 11.439370 11.457457 10.361855 9.131787 31 C 8.978973 10.110001 10.189890 9.146962 7.885064 32 H 7.948441 8.400358 8.132951 7.369604 6.859115 33 H 9.105659 10.072772 10.137536 9.239096 8.180549 34 H 5.103329 5.998932 5.846434 4.729986 3.535840 35 H 6.804413 8.074362 8.403206 7.546284 6.171292 36 H 2.932197 4.252800 5.275701 5.288969 4.291935 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084641 2.159739 3.410987 3.874948 39 H 3.875421 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247781 9.040376 8.663092 7.389042 6.406336 42 H 11.923887 12.919664 12.745670 11.534809 10.415962 43 H 11.065103 12.224331 12.325168 11.275121 10.012337 44 H 7.095332 8.254072 8.567407 7.791214 6.554843 45 H 5.426121 6.526790 6.825767 6.107371 4.917511 46 H 6.440753 7.428330 7.307555 6.150623 4.920055 47 H 6.779497 7.936267 8.091756 7.127037 5.814690 48 H 7.831981 8.935013 8.935030 7.822222 6.540008 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627971 5.616668 6.436676 7.198432 7.207979 33 H 3.174176 3.707461 4.121336 4.109451 3.623712 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766228 4.043985 5.002089 5.059844 4.106760 36 H 7.302186 8.312495 9.600774 10.033370 9.220643 37 H 8.340732 9.143953 10.514571 11.166442 10.527476 38 H 10.055758 10.629473 12.015065 12.850775 12.390339 39 H 8.144762 8.174180 9.455719 10.593250 10.578484 40 H 5.893525 6.117457 7.455330 8.467931 8.313866 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996891 4.937645 4.995529 4.059898 45 H 3.463033 4.490933 5.717381 6.142523 5.438013 46 H 3.324189 3.653438 4.731993 5.436518 5.219841 47 H 4.007345 4.726431 5.637064 5.957007 5.402467 48 H 2.666409 3.192196 3.926365 4.232197 3.842986 31 32 33 34 35 31 C 0.000000 32 H 6.472040 0.000000 33 H 3.117172 4.163172 0.000000 34 H 4.434974 5.040327 4.990458 0.000000 35 H 2.835356 7.123708 4.775676 3.474752 0.000000 36 H 7.860919 8.760486 8.544674 5.216188 5.207827 37 H 9.150388 8.403774 9.278437 5.631666 6.818139 38 H 11.044739 9.155389 10.910881 7.022410 8.942666 39 H 9.441247 7.423619 9.517873 5.019232 8.084091 40 H 7.126878 6.494850 7.597437 2.752271 5.630493 41 H 3.369651 5.280825 4.269647 3.172574 4.523807 42 H 3.390748 7.979685 4.876536 6.933496 6.066636 43 H 2.136503 7.996103 4.120422 6.556915 4.579106 44 H 2.813042 5.156232 2.674039 3.644859 2.556623 45 H 4.109389 4.602900 3.785350 2.558478 3.022907 46 H 4.246924 7.426670 6.270262 2.646012 3.063027 47 H 4.426128 8.601578 6.839904 3.874278 2.512201 48 H 3.062289 7.887488 5.749389 3.741836 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312238 0.000000 38 H 4.712225 2.456521 0.000000 39 H 6.302903 4.960175 4.306913 0.000000 40 H 4.764136 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804185 10.086082 7.324594 5.426043 42 H 11.096122 12.249493 13.922124 11.567830 9.485772 43 H 9.734633 11.177279 13.144211 11.543764 9.235821 44 H 6.030722 7.107264 9.061350 8.306344 6.113546 45 H 4.832529 5.528661 7.345065 6.678610 4.606704 46 H 5.807129 6.876377 8.453260 6.377311 4.041493 47 H 5.372231 6.965046 8.864996 7.545701 5.158356 48 H 6.703010 8.111960 9.924058 8.087229 5.702661 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538487 0.000000 45 H 4.566542 7.201887 6.089709 1.771813 0.000000 46 H 3.494525 6.390640 6.054390 4.766712 4.410452 47 H 4.896115 6.870054 5.981434 4.905118 4.824664 48 H 3.557314 5.128278 4.538820 4.413943 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722071 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692139531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000021 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 3.11D-15 for 1917. 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 3.33D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2373 80. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000036 0.000000670 0.000000400 2 9 0.000000364 0.000001080 0.000000643 3 9 -0.000000392 0.000000328 -0.000000140 4 8 -0.000000090 -0.000000077 -0.000000160 5 7 0.000000680 -0.000000254 0.000000496 6 7 0.000000617 -0.000000475 0.000000133 7 7 0.000001283 -0.000000474 0.000000413 8 7 -0.000000154 0.000000068 -0.000000157 9 7 -0.000000444 -0.000002041 -0.000001170 10 6 0.000000884 -0.000000769 0.000000178 11 6 0.000000779 -0.000000250 0.000000537 12 6 0.000000615 0.000000227 0.000000324 13 6 -0.000000017 0.000000389 0.000000179 14 6 -0.000000187 0.000000556 0.000000146 15 6 -0.000000669 0.000000871 -0.000000013 16 6 -0.000000164 0.000000450 0.000000184 17 6 -0.000000074 0.000000311 0.000000047 18 6 -0.000000141 -0.000000051 -0.000000082 19 6 -0.000000263 -0.000001748 -0.000000878 20 6 -0.000000189 -0.000000471 -0.000000409 21 6 -0.000000074 -0.000000650 -0.000000291 22 6 -0.000000176 -0.000001035 -0.000000496 23 6 -0.000000284 -0.000001321 -0.000000738 24 6 -0.000000445 -0.000001109 -0.000000819 25 6 -0.000000417 -0.000000691 -0.000000593 26 6 -0.000000011 0.000000513 0.000000208 27 6 -0.000000196 0.000000318 0.000000045 28 6 -0.000000337 0.000000588 0.000000064 29 6 -0.000000074 0.000000890 0.000000323 30 6 0.000000075 0.000001079 0.000000601 31 6 0.000000055 0.000000950 0.000000429 32 1 0.000001011 -0.000001126 0.000000115 33 1 0.000000891 0.000000248 0.000000587 34 1 -0.000000175 -0.000000156 -0.000000101 35 1 -0.000000018 0.000000954 0.000000389 36 1 -0.000000007 0.000000266 0.000000115 37 1 0.000000123 -0.000000504 -0.000000122 38 1 -0.000000001 -0.000001194 -0.000000495 39 1 -0.000000595 -0.000001310 -0.000000953 40 1 -0.000000491 -0.000000598 -0.000000552 41 1 -0.000000337 0.000000050 -0.000000157 42 1 -0.000000149 0.000001047 0.000000369 43 1 0.000000207 0.000001388 0.000000720 44 1 0.000000645 0.000000463 0.000000623 45 1 0.000000523 0.000000059 0.000000308 46 1 -0.000000769 0.000000539 -0.000000232 47 1 -0.000000772 0.000001024 -0.000000031 48 1 -0.000000676 0.000000980 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002041 RMS 0.000000606 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 0.000000043 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 90 DE= 3.32D-11 DEPred=-1.60D-11 R=-2.07D+00 Trust test=-2.07D+00 RLast= 9.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 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 --- 0.00191 0.00256 0.00307 0.00400 0.00501 Eigenvalues --- 0.00796 0.00943 0.01207 0.01428 0.01626 Eigenvalues --- 0.01798 0.01921 0.02041 0.02068 0.02081 Eigenvalues --- 0.02128 0.02141 0.02164 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02242 0.02253 0.02267 0.02299 0.02398 Eigenvalues --- 0.02485 0.02495 0.03111 0.04630 0.04638 Eigenvalues --- 0.04889 0.05106 0.05456 0.05540 0.05581 Eigenvalues --- 0.05756 0.06019 0.06564 0.06715 0.07134 Eigenvalues --- 0.07421 0.08534 0.08573 0.09868 0.12615 Eigenvalues --- 0.15028 0.15540 0.15809 0.15878 0.15955 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16016 Eigenvalues --- 0.16020 0.16113 0.16190 0.16895 0.18467 Eigenvalues --- 0.18899 0.19302 0.20716 0.22005 0.22082 Eigenvalues --- 0.22307 0.22967 0.23003 0.23364 0.23854 Eigenvalues --- 0.23975 0.24569 0.24774 0.24844 0.24975 Eigenvalues --- 0.25076 0.25125 0.25817 0.26156 0.26587 Eigenvalues --- 0.27404 0.29329 0.29416 0.29491 0.31128 Eigenvalues --- 0.32443 0.33485 0.34429 0.34480 0.34520 Eigenvalues --- 0.34581 0.34688 0.34816 0.35302 0.35352 Eigenvalues --- 0.35414 0.35442 0.35474 0.35491 0.35609 Eigenvalues --- 0.35694 0.35962 0.36061 0.36371 0.36946 Eigenvalues --- 0.39716 0.40410 0.40960 0.41797 0.42336 Eigenvalues --- 0.42863 0.44202 0.45361 0.45679 0.46531 Eigenvalues --- 0.46714 0.46819 0.47514 0.47529 0.47901 Eigenvalues --- 0.48001 0.48381 0.49092 0.50784 0.51411 Eigenvalues --- 0.52259 0.53737 0.54095 0.56085 0.59243 Eigenvalues --- 0.63650 0.67562 1.25999 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-4.01220135D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91373679D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.792678D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979385 6.699118 2 9 0 -1.993587 10.817065 2.790059 3 9 0 2.391070 9.345635 -0.041705 4 8 0 1.083792 8.428313 4.480284 5 7 0 1.110961 11.214344 5.090830 6 7 0 2.125211 10.941048 5.939625 7 7 0 2.681804 12.650501 4.565855 8 7 0 -0.489285 7.380115 6.492279 9 7 0 3.766242 4.199942 11.972470 10 6 0 3.039720 11.827056 5.584923 11 6 0 1.460337 12.231164 4.281556 12 6 0 -0.109731 10.439021 5.114064 13 6 0 -0.053230 9.196322 4.182438 14 6 0 -1.352503 8.344424 4.379586 15 6 0 -1.369615 7.119280 3.455854 16 6 0 -1.475251 7.895616 5.810159 17 6 0 -2.183640 7.277649 8.054227 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981169 4.681997 11.262305 20 6 0 0.123672 6.433772 8.681939 21 6 0 -0.110555 6.363026 10.063670 22 6 0 0.820045 5.787201 10.912886 23 6 0 2.016357 5.273850 10.389999 24 6 0 2.265954 5.345829 9.012367 25 6 0 1.325540 5.921060 8.171991 26 6 0 0.071670 9.646019 2.730611 27 6 0 1.188202 9.284992 1.974452 28 6 0 1.302792 9.709720 0.659448 29 6 0 0.338848 10.493379 0.044091 30 6 0 -0.779693 10.860660 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883993 6.085719 33 1 0 0.802750 12.631560 3.522647 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210903 8.979288 4.143889 36 1 0 -2.733836 7.069990 8.960794 37 1 0 -1.020653 6.776433 10.485648 38 1 0 0.630867 5.739945 11.979857 39 1 0 3.190935 4.948827 8.607960 40 1 0 1.514060 5.969927 7.105434 41 1 0 1.960914 8.672301 2.421527 42 1 0 0.461927 10.806424 -0.986574 43 1 0 -1.566286 11.471870 0.357104 44 1 0 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6.346263 9.526208 4.977269 5.927367 18 C 2.543235 6.358898 8.775635 4.072377 5.347424 19 C 8.188895 11.583013 12.242482 7.976887 9.179125 20 C 3.982879 7.642663 9.472169 4.749097 6.060088 21 C 4.699297 8.734397 10.829251 6.071744 7.053831 22 C 6.073851 9.959738 11.624700 6.958693 7.964601 23 C 6.764699 10.225750 11.204476 6.763508 8.011891 24 C 6.297188 9.316395 9.899006 5.607048 7.152058 25 C 4.981853 7.997040 8.962581 4.469167 6.128495 26 C 5.267919 2.374904 3.627062 2.359779 3.018344 27 C 6.424960 3.624395 2.348501 2.650282 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156115 30 C 6.931677 2.343710 3.610208 4.799895 4.715293 31 C 5.611309 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920111 6.824067 4.796505 3.125377 33 H 6.777331 3.413002 5.101438 4.320109 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249223 35 H 2.845766 2.292925 6.231497 3.357343 4.114238 36 H 2.448639 7.257170 10.606046 6.041051 6.850894 37 H 4.423486 8.746164 11.360713 6.574328 7.303622 38 H 6.770152 10.822074 12.673486 7.979728 8.812391 39 H 7.122453 9.755176 9.735934 5.795221 7.480187 40 H 4.926383 7.377045 7.952745 3.622182 5.632498 41 H 6.561039 4.513746 2.589579 2.251079 3.782801 42 H 8.877448 4.504732 2.597744 5.994053 6.125559 43 H 7.374030 2.555509 4.510054 5.769469 5.444458 44 H 4.150930 2.316398 6.159083 3.361913 2.072229 45 H 3.497182 3.845945 6.772780 2.721318 2.044502 46 H 4.208559 4.651742 5.471371 2.630551 5.189754 47 H 3.463570 4.388965 6.572916 3.945720 5.962608 48 H 4.611335 3.467616 4.882061 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452108 6.445454 0.000000 9 N 9.194058 11.289193 7.632529 0.000000 10 C 1.321798 1.358184 5.749127 9.975041 0.000000 11 C 2.203554 1.322366 5.676355 11.356403 2.087228 12 C 2.434861 3.603310 3.376454 10.049229 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295820 14 C 4.612014 5.903611 2.477602 10.051376 5.733514 15 C 5.743591 6.945538 3.172206 10.364955 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038065 8.044179 2.306734 7.760541 7.353778 18 C 5.252271 7.378216 1.378668 6.862484 6.559762 19 C 8.260709 10.412930 6.486681 1.163207 9.126224 20 C 5.642870 7.882506 2.462903 5.393135 6.868941 21 C 6.554746 8.806564 3.732658 4.832391 7.735569 22 C 7.280037 9.531833 4.877857 3.510297 8.354281 23 C 7.206581 9.422231 5.089873 2.592217 8.190270 24 C 6.384984 8.561695 4.252117 3.510859 7.372407 25 C 5.551865 7.754291 2.871212 4.833520 6.671740 26 C 4.023916 4.382674 4.427092 11.345553 4.659758 27 C 4.398079 4.502540 5.182015 11.509317 4.788080 28 C 5.483868 5.080343 6.531502 12.822273 5.635631 29 C 6.176473 5.530730 7.208145 13.915480 6.306681 30 C 5.916763 5.429109 6.690576 13.790394 6.209234 31 C 4.909448 4.874155 5.366030 12.572103 5.435023 32 H 2.101052 2.151162 6.370069 9.682549 1.081941 33 H 3.232416 2.149299 6.169745 12.299348 3.147101 34 H 3.261640 5.056507 1.907528 8.163358 4.409255 35 H 5.086753 6.131431 3.322087 10.947835 6.144543 36 H 6.908176 8.932342 3.350784 7.717407 8.207322 37 H 6.921474 9.124517 4.073546 5.635895 8.124809 38 H 8.109805 10.340674 5.835958 3.493170 9.151539 39 H 6.645487 8.712841 4.891961 3.494529 7.514762 40 H 5.142437 7.241764 2.525466 5.647407 6.240637 41 H 4.189417 4.576450 4.923845 10.699613 4.596017 42 H 7.124385 6.257631 8.281162 14.916464 7.132410 43 H 6.713677 6.095000 7.452702 14.704880 6.976499 44 H 3.262705 3.955250 4.086056 10.978987 4.118073 45 H 2.525007 4.187244 2.767008 9.223775 3.752447 46 H 5.647719 6.984983 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470413 10.546369 7.752711 48 H 6.086797 6.954801 4.179248 11.326967 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392783 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900997 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214494 4.789565 4.817749 3.915583 4.672553 18 C 6.680886 4.387790 4.270168 3.670775 4.346705 19 C 10.393927 8.972060 8.928114 8.919972 9.263387 20 C 7.399986 5.369006 5.282848 4.933551 5.478302 21 C 8.386632 6.411891 6.528380 6.146315 6.769075 22 C 9.268721 7.492013 7.594975 7.344615 7.885199 23 C 9.275045 7.683406 7.629074 7.543388 7.934278 24 C 8.392701 6.839682 6.597963 6.599050 6.872941 25 C 7.414248 5.641178 5.342740 5.237074 5.562511 26 C 3.319157 2.518453 1.525002 2.538018 2.997947 27 C 3.751895 3.587976 2.534604 3.622777 3.664326 28 C 4.416126 4.729768 3.809702 4.770120 4.655321 29 C 4.715267 5.090069 4.354538 5.125933 5.093478 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614971 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601234 4.874320 5.925273 34 H 4.413544 2.665744 1.923669 2.470586 3.066013 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131671 5.747489 5.877042 4.951741 5.671675 37 H 8.625553 6.564925 6.820720 6.312900 7.046795 38 H 10.103850 8.352779 8.556534 8.275336 8.863583 39 H 8.645530 7.296844 6.939097 7.074748 7.214823 40 H 6.868790 5.155100 4.627086 4.613640 4.791245 41 H 4.046702 3.828659 2.726203 3.862672 3.817608 42 H 5.547963 6.138367 5.438428 6.176509 6.056793 43 H 5.013811 5.081042 4.701132 5.099704 5.346585 44 H 2.717333 1.091099 2.189648 2.811386 4.223509 45 H 3.299566 1.091280 2.177376 2.732846 4.178949 46 H 6.091043 4.227281 2.788534 2.170420 1.092464 47 H 6.849698 4.710597 3.515007 2.171285 1.092981 48 H 5.882891 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028544 2.502848 3.717706 1.403228 22 C 5.979266 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764113 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236187 6.550398 10.519815 7.365667 28 C 6.126852 8.529533 7.903410 11.853924 8.745428 29 C 6.579276 8.992561 8.553449 12.907453 9.546681 30 C 5.875431 8.224404 7.967954 12.731050 9.097490 31 C 4.534316 6.862769 6.616152 11.491816 7.770047 32 H 6.777138 7.955806 7.073274 8.927367 7.172770 33 H 5.731594 7.623523 7.225564 11.306784 8.092714 34 H 2.423631 4.173433 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216019 6.607627 2.940729 37 H 4.829019 2.741452 2.729871 4.583060 2.163391 38 H 6.866427 5.069176 4.648109 2.675454 3.408065 39 H 6.187450 5.883544 4.634032 2.675957 3.408612 40 H 3.784441 4.035261 2.687820 4.592466 2.152603 41 H 4.888078 7.130897 6.269363 9.753092 6.897770 42 H 7.643366 10.059193 9.629702 13.924446 10.616715 43 H 6.521786 8.787395 8.671921 13.627367 9.876298 44 H 3.380032 5.139837 5.009020 9.885453 6.130866 45 H 2.556541 3.927161 3.540192 8.132906 4.485798 46 H 2.766994 4.796202 4.187644 8.573824 5.083995 47 H 2.690435 4.482110 4.395357 9.435818 5.582033 48 H 3.436360 5.706858 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036480 9.077455 9.031273 7.922561 6.712386 27 C 8.698281 9.605503 9.359301 8.137002 7.052970 28 C 10.081533 10.988730 10.717730 9.473250 8.413843 29 C 10.846831 11.853707 11.708771 10.518601 9.377762 30 C 10.332355 11.439382 11.457455 10.361839 9.131771 31 C 8.978989 10.110014 10.189889 9.146946 7.885048 32 H 7.948454 8.400360 8.132903 7.369511 6.859029 33 H 9.105692 10.072795 10.137517 9.239040 8.180496 34 H 5.103343 5.998943 5.846432 4.729968 3.535819 35 H 6.804418 8.074366 8.403207 7.546280 6.171287 36 H 2.932190 4.252796 5.275706 5.288978 4.291944 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084641 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247793 9.040386 8.663088 7.389021 6.406314 42 H 11.923901 12.919675 12.745667 11.534792 10.415945 43 H 11.065119 12.224344 12.325167 11.275106 10.012322 44 H 7.095367 8.254099 8.567408 7.791191 6.554820 45 H 5.426155 6.526816 6.825768 6.107346 4.917482 46 H 6.440750 7.428330 7.307565 6.150642 4.920074 47 H 6.779485 7.936260 8.091764 7.127059 5.814713 48 H 7.831980 8.935015 8.935038 7.822235 6.540020 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627984 5.616687 6.436702 7.198459 7.208002 33 H 3.174154 3.707425 4.121299 4.109425 3.623701 34 H 3.195862 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302190 8.312496 9.600775 10.033373 9.220648 37 H 8.340761 9.143979 10.514598 11.166469 10.527505 38 H 10.055778 10.629492 12.015084 12.850794 12.390360 39 H 8.144733 8.174148 9.455688 10.593220 10.578456 40 H 5.893490 6.117419 7.455295 8.467899 8.313836 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745624 3.996888 4.937642 4.995525 4.059895 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324184 3.653431 4.731985 5.436511 5.219836 47 H 4.007344 4.726427 5.637061 5.957004 5.402465 48 H 2.666407 3.192194 3.926362 4.232193 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472057 0.000000 33 H 3.117165 4.163173 0.000000 34 H 4.434974 5.040313 4.990435 0.000000 35 H 2.835358 7.123707 4.775682 3.474752 0.000000 36 H 7.860925 8.760482 8.544703 5.216190 5.207826 37 H 9.150418 8.403826 9.278507 5.631692 6.818150 38 H 11.044760 9.155416 10.910926 7.022427 8.942673 39 H 9.441219 7.423484 9.517785 5.019203 8.084083 40 H 7.126847 6.494724 7.597347 2.752224 5.630484 41 H 3.369651 5.280841 4.269607 3.172574 4.523807 42 H 3.390748 7.979716 4.876510 6.933496 6.066637 43 H 2.136503 7.996126 4.120422 6.556914 4.579108 44 H 2.813039 5.156231 2.674051 3.644860 2.556627 45 H 4.109387 4.602895 3.785356 2.558480 3.022900 46 H 4.246920 7.426668 6.270240 2.646018 3.063027 47 H 4.426127 8.601575 6.839896 3.874281 2.512202 48 H 3.062285 7.887494 5.749372 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312217 0.000000 38 H 4.712216 2.456519 0.000000 39 H 6.302915 4.960174 4.306913 0.000000 40 H 4.764149 4.301287 4.959125 2.472274 0.000000 41 H 8.207929 8.804210 10.086100 7.324559 5.426002 42 H 11.096124 12.249520 13.922143 11.567801 9.485741 43 H 9.734639 11.177309 13.144232 11.543737 9.235793 44 H 6.030747 7.107324 9.061391 8.306303 6.113499 45 H 4.832546 5.528721 7.345105 6.678566 4.606649 46 H 5.807122 6.876369 8.453257 6.377336 4.041524 47 H 5.372217 6.965023 8.864981 7.545734 5.158396 48 H 6.703002 8.111955 9.924057 8.087246 5.702680 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482148 5.995940 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494518 6.390633 6.054385 4.766715 4.410454 47 H 4.896111 6.870051 5.981433 4.905123 4.824663 48 H 3.557313 5.128274 4.538815 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293475 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695330984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000022 -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 629. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 629. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2461 1408. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000081 0.000000725 0.000000283 2 9 0.000000297 0.000001096 0.000000666 3 9 -0.000000452 0.000000365 -0.000000123 4 8 -0.000000155 -0.000000029 -0.000000234 5 7 0.000000754 0.000000003 0.000000233 6 7 0.000000861 -0.000000648 0.000000275 7 7 0.000000835 -0.000000476 0.000000244 8 7 -0.000000331 0.000000083 -0.000000072 9 7 -0.000000447 -0.000002038 -0.000001172 10 6 0.000000889 -0.000000922 0.000000346 11 6 0.000000914 -0.000000057 0.000000530 12 6 0.000000489 0.000000051 0.000000364 13 6 0.000000121 0.000000446 0.000000136 14 6 -0.000000192 0.000000601 0.000000197 15 6 -0.000000601 0.000000786 -0.000000016 16 6 -0.000000001 0.000000428 0.000000076 17 6 0.000000016 0.000000298 0.000000063 18 6 -0.000000098 -0.000000118 -0.000000031 19 6 -0.000000324 -0.000001738 -0.000000932 20 6 -0.000000201 -0.000000466 -0.000000285 21 6 -0.000000019 -0.000000642 -0.000000386 22 6 -0.000000002 -0.000001069 -0.000000573 23 6 -0.000000405 -0.000001248 -0.000000753 24 6 -0.000000519 -0.000001126 -0.000000774 25 6 -0.000000373 -0.000000767 -0.000000500 26 6 0.000000008 0.000000517 0.000000242 27 6 -0.000000199 0.000000354 0.000000003 28 6 -0.000000257 0.000000499 0.000000150 29 6 -0.000000099 0.000000927 0.000000302 30 6 0.000000094 0.000001099 0.000000490 31 6 0.000000114 0.000000914 0.000000500 32 1 0.000001040 -0.000001107 0.000000120 33 1 0.000000949 0.000000171 0.000000679 34 1 -0.000000201 -0.000000165 -0.000000046 35 1 -0.000000046 0.000000953 0.000000378 36 1 0.000000048 0.000000250 0.000000159 37 1 0.000000114 -0.000000438 -0.000000125 38 1 0.000000027 -0.000001173 -0.000000504 39 1 -0.000000620 -0.000001338 -0.000000933 40 1 -0.000000530 -0.000000614 -0.000000587 41 1 -0.000000335 0.000000071 -0.000000184 42 1 -0.000000145 0.000001041 0.000000373 43 1 0.000000191 0.000001388 0.000000729 44 1 0.000000635 0.000000469 0.000000539 45 1 0.000000519 0.000000071 0.000000383 46 1 -0.000000806 0.000000550 -0.000000248 47 1 -0.000000798 0.000001023 -0.000000019 48 1 -0.000000680 0.000000999 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002038 RMS 0.000000607 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 0.000000037 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= -4.05D-11 DEPred=-1.79D-11 R= 2.26D+00 Trust test= 2.26D+00 RLast= 9.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 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 --- 0.00190 0.00263 0.00304 0.00397 0.00478 Eigenvalues --- 0.00801 0.00946 0.01221 0.01422 0.01628 Eigenvalues --- 0.01798 0.01921 0.02042 0.02068 0.02082 Eigenvalues --- 0.02128 0.02141 0.02165 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02243 0.02254 0.02268 0.02299 0.02401 Eigenvalues --- 0.02485 0.02496 0.03115 0.04636 0.04638 Eigenvalues --- 0.04912 0.05109 0.05451 0.05540 0.05583 Eigenvalues --- 0.05733 0.06028 0.06583 0.06714 0.07135 Eigenvalues --- 0.07421 0.08543 0.08570 0.09880 0.12619 Eigenvalues --- 0.15052 0.15552 0.15818 0.15880 0.15956 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16016 Eigenvalues --- 0.16020 0.16113 0.16189 0.16888 0.18496 Eigenvalues --- 0.18934 0.19297 0.20795 0.22010 0.22136 Eigenvalues --- 0.22332 0.22969 0.23037 0.23354 0.23850 Eigenvalues --- 0.23976 0.24570 0.24782 0.24849 0.24973 Eigenvalues --- 0.25077 0.25123 0.25814 0.26157 0.26591 Eigenvalues --- 0.27413 0.29331 0.29405 0.29492 0.31122 Eigenvalues --- 0.32464 0.33475 0.34442 0.34488 0.34522 Eigenvalues --- 0.34591 0.34688 0.34818 0.35307 0.35359 Eigenvalues --- 0.35415 0.35441 0.35474 0.35491 0.35616 Eigenvalues --- 0.35696 0.35962 0.36054 0.36376 0.36950 Eigenvalues --- 0.39721 0.40433 0.40967 0.41799 0.42341 Eigenvalues --- 0.42883 0.44225 0.45361 0.45780 0.46525 Eigenvalues --- 0.46736 0.46822 0.47504 0.47540 0.47914 Eigenvalues --- 0.48012 0.48369 0.49118 0.50811 0.51463 Eigenvalues --- 0.52309 0.53748 0.54104 0.56067 0.59261 Eigenvalues --- 0.63641 0.67596 1.26032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-2.22366561D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89906966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 -0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 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2.09545 A59 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A60 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 A73 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A74 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A75 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 A76 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A77 2.11967 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000022 0.000004 NO Predicted change in Energy=-8.876071D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979391 6.699118 2 9 0 -1.993587 10.817058 2.790058 3 9 0 2.391080 9.345647 -0.041700 4 8 0 1.083796 8.428312 4.480285 5 7 0 1.110953 11.214349 5.090829 6 7 0 2.125215 10.941052 5.939610 7 7 0 2.681778 12.650528 4.565858 8 7 0 -0.489283 7.380108 6.492277 9 7 0 3.766232 4.199924 11.972469 10 6 0 3.039712 11.827073 5.584911 11 6 0 1.460312 12.231184 4.281565 12 6 0 -0.109733 10.439017 5.114066 13 6 0 -0.053226 9.196319 4.182439 14 6 0 -1.352498 8.344418 4.379583 15 6 0 -1.369604 7.119274 3.455853 16 6 0 -1.475247 7.895612 5.810157 17 6 0 -2.183635 7.277657 8.054229 18 6 0 -0.864002 7.030442 7.772138 19 6 0 2.981161 4.681982 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110539 6.363058 10.063674 22 6 0 0.820058 5.787229 10.912891 23 6 0 2.016352 5.273840 10.389998 24 6 0 2.265934 5.345786 9.012362 25 6 0 1.325523 5.921022 8.171986 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188209 9.284997 1.974455 28 6 0 1.302799 9.709726 0.659451 29 6 0 0.338854 10.493383 0.044094 30 6 0 -0.779690 10.860658 0.785680 31 6 0 -0.892154 10.436133 2.099933 32 1 0 3.997086 11.884013 6.085699 33 1 0 0.802714 12.631583 3.522668 34 1 0 0.898809 7.980884 5.329979 35 1 0 -2.210899 8.979279 4.143884 36 1 0 -2.733830 7.070001 8.960798 37 1 0 -1.020622 6.776497 10.485654 38 1 0 0.630893 5.740000 11.979865 39 1 0 3.190901 4.948754 8.607953 40 1 0 1.514031 5.969863 7.105426 41 1 0 1.960923 8.672308 2.421530 42 1 0 0.461933 10.806429 -0.986571 43 1 0 -1.566284 11.471867 0.357105 44 1 0 -0.941653 11.087917 4.835975 45 1 0 -0.251922 10.115137 6.146430 46 1 0 -0.489820 6.497030 3.635495 47 1 0 -2.264909 6.519238 3.637492 48 1 0 -1.371359 7.427246 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927237 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795711 0.000000 5 N 5.446905 3.884528 5.610136 2.852281 0.000000 6 N 5.938296 5.186481 6.196134 3.086753 1.350499 7 N 7.632937 5.326735 5.677705 4.515304 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384771 9 N 9.349246 12.699553 13.141909 9.011523 10.178882 10 C 7.218609 5.845120 6.183603 4.073988 2.083184 11 C 6.596200 4.019174 5.280461 3.826629 1.345701 12 C 4.088690 3.015432 5.833647 2.422627 1.446290 13 C 4.036800 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008576 5.879165 2.439817 3.848502 15 C 3.715556 3.808706 5.597531 2.963480 5.059244 16 C 1.737249 4.233736 7.162075 2.932752 4.268476 17 C 1.714649 6.346257 9.526209 4.977268 5.927361 18 C 2.543235 6.358895 8.775636 4.072377 5.347424 19 C 8.188894 11.583015 12.242486 7.976889 9.179140 20 C 3.982879 7.642661 9.472172 4.749098 6.060093 21 C 4.699298 8.734385 10.829244 6.071733 7.053812 22 C 6.073852 9.959728 11.624694 6.958685 7.964588 23 C 6.764698 10.225750 11.204479 6.763509 8.011903 24 C 6.297186 9.316405 9.899019 5.607061 7.152093 25 C 4.981851 7.997050 8.962595 4.469182 6.128531 26 C 5.267916 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035933 4.683780 29 C 7.843983 3.617370 2.352932 4.949672 5.156109 30 C 6.931673 2.343710 3.610207 4.799895 4.715287 31 C 5.611304 1.354449 4.068829 3.688062 3.682868 32 H 8.006219 6.920101 6.824044 4.796507 3.125377 33 H 6.777310 3.412992 5.101471 4.320130 2.136046 34 H 4.099658 4.781322 5.739720 0.977953 3.249230 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257164 10.606047 6.041049 6.850886 37 H 4.423487 8.746142 11.360697 6.574308 7.303581 38 H 6.770154 10.822059 12.673475 7.979714 8.812365 39 H 7.122451 9.755193 9.735957 5.795244 7.480242 40 H 4.926379 7.377064 7.952769 3.622214 5.632558 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994053 6.125554 43 H 7.374025 2.555508 4.510054 5.769469 5.444452 44 H 4.150912 2.316399 6.159085 3.361913 2.072228 45 H 3.497173 3.845949 6.772778 2.721316 2.044502 46 H 4.208565 4.651743 5.471377 2.630549 5.189756 47 H 3.463580 4.388965 6.572919 3.945718 5.962609 48 H 4.611341 3.467619 4.882064 3.365496 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452118 6.445466 0.000000 9 N 9.194081 11.289227 7.632528 0.000000 10 C 1.321798 1.358184 5.749140 9.975075 0.000000 11 C 2.203554 1.322365 5.676363 11.356426 2.087228 12 C 2.434862 3.603310 3.376455 10.049233 3.473816 13 C 3.298083 4.422535 2.970542 10.011833 4.295819 14 C 4.612015 5.903614 2.477601 10.051375 5.733516 15 C 5.743588 6.945544 3.172203 10.364949 6.792520 16 C 4.717498 6.437264 1.305051 8.894116 5.990991 17 C 6.038068 8.044173 2.306734 7.760539 7.353780 18 C 5.252280 7.378221 1.378668 6.862484 6.559772 19 C 8.260731 10.412961 6.486681 1.163207 9.126256 20 C 5.642883 7.882519 2.462903 5.393134 6.868957 21 C 6.554733 8.806548 3.732655 4.832391 7.735558 22 C 7.280030 9.531826 4.877854 3.510297 8.354277 23 C 7.206601 9.422257 5.089872 2.592218 8.190298 24 C 6.385030 8.561751 4.252119 3.510859 7.372464 25 C 5.551911 7.754343 2.871215 4.833519 6.671794 26 C 4.023905 4.382675 4.427093 11.345556 4.659750 27 C 4.398063 4.502545 5.182017 11.509321 4.788069 28 C 5.483850 5.080345 6.531503 12.822277 5.635617 29 C 6.176456 5.530725 7.208145 13.915484 6.306665 30 C 5.916750 5.429100 6.690577 13.790397 6.209219 31 C 4.909438 4.874148 5.366030 12.572105 5.435012 32 H 2.101052 2.151162 6.370084 9.682592 1.081941 33 H 3.232416 2.149299 6.169750 12.299368 3.147101 34 H 3.261643 5.056524 1.907529 8.163360 4.409266 35 H 5.086754 6.131428 3.322087 10.947835 6.144543 36 H 6.908178 8.932334 3.350784 7.717404 8.207322 37 H 6.921440 9.124473 4.073540 5.635896 8.124772 38 H 8.109785 10.340649 5.835955 3.493170 9.151519 39 H 6.645553 8.712924 4.891965 3.494528 7.514846 40 H 5.142508 7.241845 2.525472 5.647407 6.240719 41 H 4.189401 4.576462 4.923847 10.699617 4.596010 42 H 7.124367 6.257625 8.281163 14.916468 7.132393 43 H 6.713665 6.094987 7.452702 14.704883 6.976484 44 H 3.262707 3.955246 4.086052 10.978988 4.118073 45 H 2.525012 4.187243 2.767008 9.223776 3.752450 46 H 5.647715 6.984994 2.990156 9.638248 6.683351 47 H 6.642694 7.932483 3.470410 10.546361 7.752713 48 H 6.086790 6.954805 4.179245 11.326960 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901004 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969526 2.522589 1.504339 2.481252 17 C 7.214484 4.789554 4.817745 3.915583 4.672557 18 C 6.680887 4.387784 4.270167 3.670775 4.346705 19 C 10.393948 8.972063 8.928115 8.919971 9.263381 20 C 7.399993 5.369003 5.282847 4.933551 5.478300 21 C 8.386612 6.411869 6.528368 6.146311 6.769077 22 C 9.268709 7.491997 7.594966 7.344612 7.885200 23 C 9.275061 7.683407 7.629076 7.543387 7.934273 24 C 8.392745 6.839701 6.597975 6.599052 6.872931 25 C 7.414290 5.641198 5.342753 5.237076 5.562502 26 C 3.319163 2.518453 1.525002 2.538019 2.997949 27 C 3.751908 3.587976 2.534604 3.622778 3.664329 28 C 4.416137 4.729767 3.809702 4.770121 4.655324 29 C 4.715271 5.090069 4.354538 5.125933 5.093480 30 C 4.372317 4.400175 3.851719 4.424445 4.634197 31 C 3.676387 3.114031 2.564716 3.127938 3.614973 32 H 3.132196 4.460723 5.220261 6.637591 7.643311 33 H 1.081055 2.858750 3.601245 4.874323 5.925283 34 H 4.413559 2.665744 1.923670 2.470586 3.066011 35 H 4.906285 2.736236 2.168904 1.093369 2.154248 36 H 8.131657 5.747478 5.877038 4.951741 5.671680 37 H 8.625507 6.564887 6.820698 6.312893 7.046800 38 H 10.103822 8.352753 8.556519 8.275331 8.863586 39 H 8.645597 7.296877 6.939117 7.074752 7.214810 40 H 6.868858 5.155139 4.627113 4.613645 4.791229 41 H 4.046719 3.828658 2.726203 3.862673 3.817611 42 H 5.547967 6.138367 5.438428 6.176509 6.056796 43 H 5.013804 5.081043 4.701132 5.099703 5.346587 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177376 2.732848 4.178949 46 H 6.091054 4.227280 2.788534 2.170420 1.092464 47 H 6.849703 4.710597 3.515007 2.171285 1.092981 48 H 5.882897 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424894 23 C 6.327708 5.206822 4.270279 1.429010 2.800917 24 C 5.545463 4.944574 3.764667 2.452432 2.425319 25 C 4.161917 3.764109 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756190 10.290605 6.763102 27 C 4.872064 7.236187 6.550398 10.519818 7.365669 28 C 6.126853 8.529532 7.903411 11.853927 8.745429 29 C 6.579276 8.992559 8.553449 12.907456 9.546682 30 C 5.875430 8.224401 7.967952 12.731052 9.097489 31 C 4.534315 6.862765 6.616149 11.491817 7.770046 32 H 6.777146 7.955813 7.073288 8.927407 7.172792 33 H 5.731591 7.623507 7.225560 11.306801 8.092716 34 H 2.423631 4.173432 3.158320 7.100100 3.772272 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829014 2.741458 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187452 5.883540 4.634031 2.675956 3.408612 40 H 3.784443 4.035255 2.687819 4.592466 2.152602 41 H 4.888079 7.130899 6.269364 9.753096 6.897772 42 H 7.643366 10.059191 9.629702 13.924450 10.616715 43 H 6.521784 8.787391 8.671919 13.627368 9.876297 44 H 3.380024 5.139821 5.009010 9.885453 6.130859 45 H 2.556540 3.927151 3.540185 8.132907 4.485793 46 H 2.766994 4.796207 4.187643 8.573816 5.083992 47 H 2.690436 4.482117 4.395358 9.435811 5.582032 48 H 3.436360 5.706862 5.403215 10.241550 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036469 9.077446 9.031274 7.922573 6.712399 27 C 8.698272 9.605496 9.359304 8.137015 7.052984 28 C 10.081524 10.988723 10.717732 9.473263 8.413856 29 C 10.846821 11.853700 11.708773 10.518613 9.377774 30 C 10.332345 11.439374 11.457457 10.361850 9.131782 31 C 8.978978 10.110005 10.189890 9.146957 7.885059 32 H 7.948448 8.400361 8.132939 7.369577 6.859090 33 H 9.105669 10.072779 10.137530 9.239080 8.180533 34 H 5.103334 5.998935 5.846433 4.729980 3.535834 35 H 6.804414 8.074363 8.403206 7.546283 6.171291 36 H 2.932194 4.252799 5.275703 5.288971 4.291937 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247785 9.040380 8.663091 7.389036 6.406329 42 H 11.923891 12.919667 12.745669 11.534804 10.415957 43 H 11.065108 12.224335 12.325168 11.275116 10.012332 44 H 7.095342 8.254079 8.567406 7.791206 6.554835 45 H 5.426131 6.526797 6.825767 6.107362 4.917501 46 H 6.440752 7.428330 7.307558 6.150629 4.920062 47 H 6.779493 7.936264 8.091759 7.127044 5.814697 48 H 7.831981 8.935014 8.935033 7.822227 6.540012 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627973 5.616672 6.436681 7.198438 7.207984 33 H 3.174171 3.707453 4.121328 4.109446 3.623710 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600775 10.033371 9.220645 37 H 8.340741 9.143961 10.514580 11.166450 10.527484 38 H 10.055764 10.629479 12.015071 12.850781 12.390345 39 H 8.144753 8.174171 9.455710 10.593241 10.578476 40 H 5.893515 6.117445 7.455319 8.467921 8.313857 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995528 4.059897 45 H 3.463033 4.490934 5.717381 6.142523 5.438012 46 H 3.324187 3.653436 4.731991 5.436515 5.219839 47 H 4.007345 4.726430 5.637063 5.957006 5.402466 48 H 2.666408 3.192195 3.926365 4.232196 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472044 0.000000 33 H 3.117171 4.163172 0.000000 34 H 4.434974 5.040322 4.990452 0.000000 35 H 2.835357 7.123707 4.775677 3.474752 0.000000 36 H 7.860921 8.760488 8.544682 5.216188 5.207827 37 H 9.150397 8.403793 9.278457 5.631674 6.818142 38 H 11.044745 9.155400 10.910895 7.022415 8.942668 39 H 9.441238 7.423578 9.517847 5.019223 8.084089 40 H 7.126868 6.494812 7.597410 2.752256 5.630490 41 H 3.369651 5.280828 4.269638 3.172575 4.523807 42 H 3.390748 7.979692 4.876530 6.933496 6.066636 43 H 2.136503 7.996108 4.120422 6.556915 4.579106 44 H 2.813041 5.156232 2.674041 3.644859 2.556624 45 H 4.109389 4.602899 3.785351 2.558478 3.022905 46 H 4.246923 7.426669 6.270256 2.646014 3.063027 47 H 4.426128 8.601577 6.839902 3.874279 2.512201 48 H 3.062287 7.887489 5.749385 3.741838 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312231 0.000000 38 H 4.712222 2.456521 0.000000 39 H 6.302906 4.960175 4.306913 0.000000 40 H 4.764140 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804193 10.086088 7.324584 5.426031 42 H 11.096122 12.249501 13.922130 11.567822 9.485763 43 H 9.734635 11.177288 13.144217 11.543756 9.235812 44 H 6.030730 7.107282 9.061362 8.306331 6.113531 45 H 4.832534 5.528679 7.345077 6.678595 4.606687 46 H 5.807127 6.876375 8.453260 6.377319 4.041503 47 H 5.372226 6.965039 8.864991 7.545712 5.158369 48 H 6.703007 8.111958 9.924058 8.087234 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995943 4.538486 0.000000 45 H 4.566543 7.201887 6.089708 1.771813 0.000000 46 H 3.494523 6.390637 6.054388 4.766712 4.410452 47 H 4.896114 6.870053 5.981434 4.905119 4.824664 48 H 3.557314 5.128277 4.538818 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692980439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000016 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3643 726. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000060 0.000000680 0.000000370 2 9 0.000000335 0.000001094 0.000000660 3 9 -0.000000419 0.000000338 -0.000000120 4 8 -0.000000098 -0.000000069 -0.000000118 5 7 0.000000596 -0.000000290 0.000000445 6 7 0.000000697 -0.000000507 0.000000169 7 7 0.000001233 -0.000000550 0.000000513 8 7 -0.000000131 0.000000067 -0.000000175 9 7 -0.000000427 -0.000002043 -0.000001156 10 6 0.000000932 -0.000000669 0.000000114 11 6 0.000000904 -0.000000149 0.000000504 12 6 0.000000524 0.000000220 0.000000353 13 6 -0.000000023 0.000000317 0.000000175 14 6 -0.000000186 0.000000627 0.000000167 15 6 -0.000000660 0.000000848 -0.000000019 16 6 -0.000000184 0.000000454 0.000000132 17 6 -0.000000102 0.000000285 0.000000086 18 6 -0.000000169 -0.000000039 -0.000000072 19 6 -0.000000334 -0.000001723 -0.000000937 20 6 -0.000000176 -0.000000490 -0.000000355 21 6 -0.000000075 -0.000000650 -0.000000289 22 6 -0.000000157 -0.000001045 -0.000000495 23 6 -0.000000266 -0.000001324 -0.000000735 24 6 -0.000000425 -0.000001129 -0.000000785 25 6 -0.000000414 -0.000000696 -0.000000593 26 6 -0.000000024 0.000000530 0.000000211 27 6 -0.000000201 0.000000331 0.000000029 28 6 -0.000000294 0.000000569 0.000000058 29 6 -0.000000091 0.000000894 0.000000339 30 6 0.000000085 0.000001085 0.000000561 31 6 0.000000093 0.000000925 0.000000442 32 1 0.000000975 -0.000001138 0.000000103 33 1 0.000000871 0.000000226 0.000000583 34 1 -0.000000164 -0.000000143 -0.000000145 35 1 -0.000000019 0.000000936 0.000000390 36 1 0.000000011 0.000000275 0.000000107 37 1 0.000000133 -0.000000489 -0.000000126 38 1 0.000000008 -0.000001185 -0.000000496 39 1 -0.000000603 -0.000001316 -0.000000952 40 1 -0.000000498 -0.000000600 -0.000000565 41 1 -0.000000327 0.000000048 -0.000000161 42 1 -0.000000148 0.000001047 0.000000370 43 1 0.000000206 0.000001387 0.000000724 44 1 0.000000642 0.000000467 0.000000610 45 1 0.000000530 0.000000047 0.000000324 46 1 -0.000000773 0.000000533 -0.000000234 47 1 -0.000000772 0.000001032 -0.000000025 48 1 -0.000000676 0.000000984 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 RMS 0.000000605 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 0.000000031 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 92 DE= 2.86D-11 DEPred=-8.88D-12 R=-3.23D+00 Trust test=-3.23D+00 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00191 0.00256 0.00307 0.00399 0.00499 Eigenvalues --- 0.00797 0.00943 0.01210 0.01426 0.01627 Eigenvalues --- 0.01798 0.01921 0.02041 0.02068 0.02081 Eigenvalues --- 0.02128 0.02141 0.02164 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02243 0.02253 0.02268 0.02299 0.02399 Eigenvalues --- 0.02485 0.02495 0.03112 0.04633 0.04638 Eigenvalues --- 0.04891 0.05108 0.05457 0.05540 0.05581 Eigenvalues --- 0.05755 0.06018 0.06566 0.06713 0.07139 Eigenvalues --- 0.07423 0.08537 0.08572 0.09873 0.12619 Eigenvalues --- 0.15044 0.15544 0.15810 0.15878 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16016 Eigenvalues --- 0.16020 0.16112 0.16191 0.16896 0.18465 Eigenvalues --- 0.18909 0.19304 0.20749 0.22006 0.22094 Eigenvalues --- 0.22306 0.22968 0.23004 0.23364 0.23857 Eigenvalues --- 0.23974 0.24567 0.24779 0.24845 0.24974 Eigenvalues --- 0.25076 0.25125 0.25817 0.26164 0.26585 Eigenvalues --- 0.27408 0.29333 0.29424 0.29492 0.31128 Eigenvalues --- 0.32457 0.33481 0.34432 0.34482 0.34520 Eigenvalues --- 0.34581 0.34688 0.34817 0.35304 0.35353 Eigenvalues --- 0.35415 0.35441 0.35474 0.35491 0.35611 Eigenvalues --- 0.35693 0.35963 0.36069 0.36380 0.36952 Eigenvalues --- 0.39718 0.40418 0.40976 0.41806 0.42337 Eigenvalues --- 0.42869 0.44215 0.45360 0.45698 0.46520 Eigenvalues --- 0.46713 0.46819 0.47512 0.47524 0.47905 Eigenvalues --- 0.48004 0.48384 0.49098 0.50808 0.51423 Eigenvalues --- 0.52268 0.53742 0.54095 0.56081 0.59241 Eigenvalues --- 0.63676 0.67576 1.26022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.76226706D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91233918D-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 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 -0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11911 -0.00000 0.00000 -0.00000 -0.00000 2.11911 A80 2.08132 -0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08307 0.00000 0.00000 -0.00000 -0.00000 2.08307 A82 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14198 0.00000 0.00000 -0.00000 -0.00000 3.14198 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11675 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11245 0.00000 0.00000 -0.00000 -0.00000 -3.11245 D5 1.28153 0.00000 0.00000 -0.00000 -0.00000 1.28153 D6 -0.82131 -0.00000 0.00000 -0.00000 -0.00000 -0.82131 D7 -2.92051 0.00000 0.00000 -0.00000 -0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11642 -0.00000 0.00000 -0.00000 -0.00000 3.11642 D10 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 D11 -3.13235 -0.00000 0.00000 -0.00000 -0.00000 -3.13235 D12 -3.11433 0.00000 0.00000 0.00000 0.00000 -3.11433 D13 0.03879 0.00000 0.00000 0.00000 0.00000 0.03879 D14 -1.55500 -0.00000 0.00000 -0.00001 -0.00001 -1.55501 D15 2.58201 -0.00000 0.00000 -0.00001 -0.00001 2.58200 D16 0.54352 -0.00000 0.00000 -0.00001 -0.00001 0.54350 D17 1.55413 -0.00000 0.00000 -0.00001 -0.00001 1.55411 D18 -0.59205 -0.00000 0.00000 -0.00002 -0.00002 -0.59207 D19 -2.63055 -0.00000 0.00000 -0.00002 -0.00002 -2.63056 D20 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D21 3.13369 0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13485 0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00194 -0.00000 0.00000 0.00000 0.00000 0.00194 D25 3.13150 0.00000 0.00000 0.00000 0.00000 3.13150 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12396 D28 0.01391 0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D30 0.92916 -0.00000 0.00000 -0.00001 -0.00001 0.92915 D31 3.04370 -0.00000 0.00000 -0.00001 -0.00001 3.04369 D32 -1.12534 -0.00000 0.00000 -0.00001 -0.00001 -1.12534 D33 3.05758 -0.00000 0.00000 -0.00001 -0.00001 3.05757 D34 -1.11106 -0.00000 0.00000 -0.00000 -0.00000 -1.11107 D35 1.00308 -0.00000 0.00000 -0.00000 -0.00000 1.00308 D36 -1.13878 -0.00000 0.00000 -0.00000 -0.00000 -1.13879 D37 0.97576 0.00000 0.00000 -0.00000 -0.00000 0.97575 D38 3.08991 -0.00000 0.00000 -0.00000 -0.00000 3.08990 D39 -1.05793 0.00000 0.00000 -0.00000 -0.00000 -1.05793 D40 1.07178 -0.00000 0.00000 -0.00000 -0.00000 1.07178 D41 3.13584 0.00000 0.00000 -0.00000 -0.00000 3.13584 D42 3.11586 -0.00000 0.00000 -0.00000 -0.00000 3.11586 D43 -1.03762 -0.00000 0.00000 -0.00000 -0.00000 -1.03762 D44 1.02645 0.00000 0.00000 -0.00000 -0.00000 1.02644 D45 1.00841 -0.00000 0.00000 -0.00000 -0.00000 1.00841 D46 3.13812 -0.00000 0.00000 -0.00000 -0.00000 3.13812 D47 -1.08101 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0.00001 0.00001 -1.76930 D66 1.34381 0.00000 0.00000 0.00001 0.00001 1.34381 D67 0.30237 0.00000 0.00000 0.00001 0.00001 0.30238 D68 -2.86770 0.00000 0.00000 0.00001 0.00001 -2.86769 D69 -0.01286 -0.00000 0.00000 -0.00000 -0.00000 -0.01286 D70 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D71 3.10387 -0.00000 0.00000 0.00000 0.00000 3.10387 D72 -0.02273 0.00000 0.00000 0.00000 0.00000 -0.02273 D73 2.86927 0.00000 0.00000 0.00002 0.00002 2.86930 D74 -0.27342 0.00000 0.00000 0.00002 0.00002 -0.27340 D75 -0.28808 0.00000 0.00000 0.00003 0.00003 -0.28806 D76 2.85241 0.00000 0.00000 0.00003 0.00003 2.85244 D77 3.13054 0.00000 0.00000 0.00000 0.00000 3.13054 D78 -0.02964 0.00000 0.00000 0.00000 0.00000 -0.02964 D79 -0.00997 -0.00000 0.00000 0.00000 0.00000 -0.00997 D80 3.11304 0.00000 0.00000 0.00000 0.00000 3.11304 D81 -3.13368 -0.00000 0.00000 -0.00000 -0.00000 -3.13368 D82 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D83 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D84 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11695 0.00000 0.00000 -0.00000 -0.00000 -3.11695 D88 0.01525 -0.00000 0.00000 -0.00000 -0.00000 0.01525 D89 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D91 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D92 -3.13162 -0.00000 0.00000 -0.00000 -0.00000 -3.13162 D93 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D94 0.00358 -0.00000 0.00000 -0.00000 -0.00000 0.00358 D95 -0.00368 -0.00000 0.00000 0.00000 0.00000 -0.00368 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13291 -0.00000 0.00000 0.00000 0.00000 -3.13291 D99 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D100 0.00489 -0.00000 0.00000 0.00000 0.00000 0.00489 D101 -3.12897 -0.00000 0.00000 0.00000 0.00000 -3.12897 D102 0.01324 -0.00000 0.00000 0.00000 0.00000 0.01324 D103 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-7.757516D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979385 6.699118 2 9 0 -1.993587 10.817064 2.790059 3 9 0 2.391071 9.345636 -0.041704 4 8 0 1.083792 8.428312 4.480284 5 7 0 1.110960 11.214344 5.090829 6 7 0 2.125212 10.941048 5.939623 7 7 0 2.681803 12.650503 4.565855 8 7 0 -0.489285 7.380115 6.492279 9 7 0 3.766241 4.199941 11.972470 10 6 0 3.039720 11.827057 5.584922 11 6 0 1.460335 12.231166 4.281557 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352503 8.344424 4.379586 15 6 0 -1.369614 7.119280 3.455854 16 6 0 -1.475251 7.895616 5.810159 17 6 0 -2.183640 7.277649 8.054227 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681996 11.262305 20 6 0 0.123672 6.433772 8.681939 21 6 0 -0.110554 6.363027 10.063670 22 6 0 0.820045 5.787202 10.912887 23 6 0 2.016356 5.273850 10.389999 24 6 0 2.265953 5.345827 9.012367 25 6 0 1.325539 5.921058 8.171991 26 6 0 0.071670 9.646019 2.730611 27 6 0 1.188202 9.284992 1.974453 28 6 0 1.302792 9.709720 0.659448 29 6 0 0.338849 10.493379 0.044091 30 6 0 -0.779693 10.860660 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997091 11.883994 6.085717 33 1 0 0.802747 12.631562 3.522649 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210903 8.979287 4.143889 36 1 0 -2.733835 7.069991 8.960795 37 1 0 -1.020652 6.776437 10.485648 38 1 0 0.630868 5.739948 11.979857 39 1 0 3.190933 4.948823 8.607960 40 1 0 1.514059 5.969924 7.105434 41 1 0 1.960915 8.672302 2.421527 42 1 0 0.461928 10.806425 -0.986573 43 1 0 -1.566286 11.471870 0.357105 44 1 0 -0.941647 11.087925 4.835972 45 1 0 -0.251924 10.115143 6.146428 46 1 0 -0.489831 6.497034 3.635493 47 1 0 -2.264920 6.519246 3.637495 48 1 0 -1.371371 7.427253 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927244 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639108 4.246559 4.795710 0.000000 5 N 5.446914 3.884532 5.610138 2.852276 0.000000 6 N 5.938297 5.186486 6.196152 3.086757 1.350499 7 N 7.632948 5.326745 5.677699 4.515291 2.192189 8 N 2.556056 5.270862 7.406258 2.760691 4.384765 9 N 9.349247 12.699551 13.141904 9.011520 10.178867 10 C 7.218613 5.845128 6.183616 4.073983 2.083185 11 C 6.596214 4.019183 5.280448 3.826614 1.345701 12 C 4.088701 3.015432 5.833647 2.422627 1.446290 13 C 4.036804 2.886263 4.882651 1.404054 2.500586 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715550 3.808705 5.597528 2.963482 5.059244 16 C 1.737249 4.233738 7.162074 2.932752 4.268475 17 C 1.714648 6.346263 9.526209 4.977269 5.927367 18 C 2.543235 6.358898 8.775635 4.072377 5.347424 19 C 8.188895 11.583013 12.242482 7.976887 9.179126 20 C 3.982879 7.642662 9.472170 4.749097 6.060089 21 C 4.699297 8.734396 10.829251 6.071743 7.053830 22 C 6.073851 9.959737 11.624699 6.958692 7.964600 23 C 6.764699 10.225750 11.204476 6.763508 8.011892 24 C 6.297188 9.316396 9.899006 5.607048 7.152059 25 C 4.981853 7.997041 8.962582 4.469168 6.128497 26 C 5.267919 2.374904 3.627062 2.359779 3.018344 27 C 6.424960 3.624395 2.348501 2.650282 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931677 2.343710 3.610208 4.799895 4.715292 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006219 6.920110 6.824064 4.796505 3.125377 33 H 6.777330 3.413001 5.101440 4.320111 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249223 35 H 2.845766 2.292925 6.231497 3.357343 4.114237 36 H 2.448639 7.257169 10.606046 6.041051 6.850894 37 H 4.423486 8.746163 11.360712 6.574327 7.303620 38 H 6.770153 10.822073 12.673486 7.979727 8.812389 39 H 7.122453 9.755177 9.735935 5.795222 7.480190 40 H 4.926382 7.377046 7.952746 3.622184 5.632501 41 H 6.561039 4.513747 2.589579 2.251079 3.782800 42 H 8.877448 4.504732 2.597744 5.994052 6.125558 43 H 7.374030 2.555508 4.510054 5.769469 5.444458 44 H 4.150929 2.316398 6.159083 3.361913 2.072229 45 H 3.497182 3.845946 6.772780 2.721318 2.044502 46 H 4.208559 4.651741 5.471371 2.630551 5.189754 47 H 3.463570 4.388965 6.572917 3.945719 5.962608 48 H 4.611335 3.467616 4.882062 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452109 6.445455 0.000000 9 N 9.194060 11.289195 7.632529 0.000000 10 C 1.321798 1.358184 5.749128 9.975043 0.000000 11 C 2.203554 1.322366 5.676355 11.356404 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733515 15 C 5.743590 6.945538 3.172206 10.364955 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990987 17 C 6.038066 8.044179 2.306734 7.760541 7.353779 18 C 5.252272 7.378216 1.378668 6.862484 6.559763 19 C 8.260710 10.412932 6.486681 1.163207 9.126226 20 C 5.642871 7.882507 2.462903 5.393135 6.868942 21 C 6.554745 8.806564 3.732658 4.832391 7.735569 22 C 7.280037 9.531833 4.877857 3.510297 8.354281 23 C 7.206582 9.422233 5.089873 2.592217 8.190272 24 C 6.384987 8.561698 4.252117 3.510859 7.372410 25 C 5.551868 7.754294 2.871212 4.833520 6.671743 26 C 4.023915 4.382674 4.427092 11.345553 4.659757 27 C 4.398077 4.502540 5.182015 11.509317 4.788078 28 C 5.483866 5.080343 6.531502 12.822273 5.635629 29 C 6.176471 5.530729 7.208145 13.915480 6.306679 30 C 5.916762 5.429108 6.690576 13.790394 6.209232 31 C 4.909447 4.874154 5.366030 12.572103 5.435022 32 H 2.101052 2.151162 6.370070 9.682552 1.081941 33 H 3.232416 2.149299 6.169745 12.299349 3.147101 34 H 3.261640 5.056509 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908177 8.932342 3.350784 7.717407 8.207322 37 H 6.921473 9.124514 4.073546 5.635895 8.124808 38 H 8.109805 10.340673 5.835958 3.493170 9.151539 39 H 6.645490 8.712846 4.891961 3.494528 7.514767 40 H 5.142441 7.241769 2.525467 5.647407 6.240642 41 H 4.189416 4.576451 4.923845 10.699613 4.596016 42 H 7.124383 6.257630 8.281162 14.916464 7.132408 43 H 6.713676 6.094999 7.452702 14.704880 6.976498 44 H 3.262705 3.955250 4.086055 10.978986 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752447 46 H 5.647718 6.984984 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470413 10.546368 7.752711 48 H 6.086796 6.954801 4.179248 11.326967 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214494 4.789564 4.817749 3.915583 4.672553 18 C 6.680886 4.387789 4.270168 3.670775 4.346705 19 C 10.393928 8.972060 8.928114 8.919972 9.263387 20 C 7.399987 5.369006 5.282848 4.933551 5.478302 21 C 8.386631 6.411889 6.528379 6.146315 6.769076 22 C 9.268720 7.492012 7.594974 7.344615 7.885200 23 C 9.275046 7.683406 7.629074 7.543388 7.934278 24 C 8.392703 6.839682 6.597963 6.599050 6.872941 25 C 7.414250 5.641179 5.342741 5.237074 5.562511 26 C 3.319158 2.518453 1.525002 2.538018 2.997948 27 C 3.751896 3.587976 2.534604 3.622778 3.664326 28 C 4.416127 4.729767 3.809702 4.770120 4.655322 29 C 4.715267 5.090069 4.354538 5.125933 5.093478 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614971 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601235 4.874320 5.925274 34 H 4.413545 2.665744 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131671 5.747488 5.877042 4.951741 5.671675 37 H 8.625550 6.564923 6.820719 6.312900 7.046795 38 H 10.103849 8.352777 8.556533 8.275336 8.863584 39 H 8.645533 7.296846 6.939098 7.074748 7.214823 40 H 6.868793 5.155102 4.627087 4.613640 4.791244 41 H 4.046703 3.828658 2.726203 3.862672 3.817608 42 H 5.547963 6.138367 5.438428 6.176509 6.056793 43 H 5.013810 5.081043 4.701132 5.099704 5.346585 44 H 2.717333 1.091099 2.189647 2.811386 4.223508 45 H 3.299566 1.091280 2.177376 2.732847 4.178949 46 H 6.091043 4.227281 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882891 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028544 2.502848 3.717706 1.403228 22 C 5.979266 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236187 6.550398 10.519815 7.365668 28 C 6.126852 8.529533 7.903410 11.853924 8.745428 29 C 6.579276 8.992561 8.553450 12.907453 9.546681 30 C 5.875431 8.224404 7.967954 12.731050 9.097490 31 C 4.534316 6.862769 6.616151 11.491816 7.770047 32 H 6.777139 7.955808 7.073276 8.927370 7.172772 33 H 5.731594 7.623522 7.225563 11.306785 8.092714 34 H 2.423631 4.173433 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741453 2.729871 4.583060 2.163391 38 H 6.866427 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784441 4.035260 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269363 9.753092 6.897770 42 H 7.643366 10.059193 9.629702 13.924447 10.616715 43 H 6.521786 8.787395 8.671921 13.627367 9.876298 44 H 3.380032 5.139836 5.009019 9.885452 6.130865 45 H 2.556542 3.927161 3.540191 8.132906 4.485797 46 H 2.766994 4.796203 4.187644 8.573824 5.083995 47 H 2.690435 4.482110 4.395357 9.435817 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036479 9.077454 9.031273 7.922562 6.712387 27 C 8.698281 9.605503 9.359301 8.137002 7.052970 28 C 10.081532 10.988730 10.717730 9.473251 8.413844 29 C 10.846830 11.853707 11.708771 10.518602 9.377762 30 C 10.332355 11.439382 11.457455 10.361839 9.131772 31 C 8.978988 10.110014 10.189889 9.146947 7.885048 32 H 7.948455 8.400361 8.132906 7.369515 6.859033 33 H 9.105691 10.072794 10.137518 9.239042 8.180498 34 H 5.103343 5.998942 5.846432 4.729969 3.535820 35 H 6.804417 8.074366 8.403206 7.546280 6.171288 36 H 2.932190 4.252797 5.275706 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247793 9.040386 8.663088 7.389022 6.406315 42 H 11.923900 12.919674 12.745667 11.534792 10.415946 43 H 11.065119 12.224343 12.325167 11.275106 10.012323 44 H 7.095365 8.254097 8.567408 7.791191 6.554820 45 H 5.426153 6.526815 6.825768 6.107346 4.917483 46 H 6.440751 7.428330 7.307565 6.150641 4.920074 47 H 6.779486 7.936260 8.091764 7.127059 5.814712 48 H 7.831980 8.935015 8.935038 7.822235 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627983 5.616686 6.436700 7.198457 7.208000 33 H 3.174156 3.707427 4.121301 4.109427 3.623702 34 H 3.195862 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302190 8.312496 9.600775 10.033373 9.220648 37 H 8.340760 9.143978 10.514597 11.166468 10.527504 38 H 10.055777 10.629491 12.015083 12.850794 12.390359 39 H 8.144734 8.174149 9.455689 10.593221 10.578457 40 H 5.893491 6.117421 7.455296 8.467900 8.313837 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745624 3.996888 4.937641 4.995525 4.059895 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324184 3.653432 4.731986 5.436511 5.219836 47 H 4.007344 4.726428 5.637061 5.957004 5.402465 48 H 2.666407 3.192194 3.926363 4.232193 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117165 4.163172 0.000000 34 H 4.434974 5.040314 4.990436 0.000000 35 H 2.835358 7.123707 4.775681 3.474752 0.000000 36 H 7.860925 8.760484 8.544701 5.216190 5.207826 37 H 9.150417 8.403825 9.278504 5.631691 6.818150 38 H 11.044759 9.155416 10.910924 7.022427 8.942672 39 H 9.441220 7.423490 9.517788 5.019204 8.084083 40 H 7.126848 6.494729 7.597351 2.752226 5.630485 41 H 3.369651 5.280839 4.269609 3.172574 4.523807 42 H 3.390748 7.979713 4.876512 6.933496 6.066637 43 H 2.136503 7.996124 4.120422 6.556915 4.579108 44 H 2.813039 5.156231 2.674050 3.644860 2.556627 45 H 4.109387 4.602896 3.785356 2.558480 3.022901 46 H 4.246920 7.426668 6.270241 2.646018 3.063027 47 H 4.426127 8.601575 6.839896 3.874281 2.512202 48 H 3.062285 7.887494 5.749373 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312218 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764149 4.301287 4.959125 2.472274 0.000000 41 H 8.207929 8.804209 10.086099 7.324561 5.426003 42 H 11.096124 12.249519 13.922142 11.567802 9.485742 43 H 9.734639 11.177308 13.144231 11.543738 9.235794 44 H 6.030746 7.107321 9.061389 8.306304 6.113501 45 H 4.832545 5.528718 7.345103 6.678567 4.606650 46 H 5.807122 6.876370 8.453257 6.377335 4.041523 47 H 5.372217 6.965024 8.864982 7.545733 5.158395 48 H 6.703003 8.111955 9.924057 8.087245 5.702679 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482148 5.995940 4.538484 0.000000 45 H 4.566545 7.201886 6.089707 1.771813 0.000000 46 H 3.494518 6.390633 6.054385 4.766714 4.410454 47 H 4.896112 6.870051 5.981433 4.905122 4.824663 48 H 3.557313 5.128274 4.538815 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293475 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695145103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000015 -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 3.89D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 2754 2737. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3643 726. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000053 0.000000725 0.000000296 2 9 0.000000301 0.000001094 0.000000670 3 9 -0.000000450 0.000000362 -0.000000116 4 8 -0.000000143 -0.000000034 -0.000000192 5 7 0.000000717 -0.000000027 0.000000237 6 7 0.000000861 -0.000000678 0.000000305 7 7 0.000000859 -0.000000540 0.000000341 8 7 -0.000000254 0.000000054 -0.000000051 9 7 -0.000000471 -0.000002020 -0.000001194 10 6 0.000000919 -0.000000815 0.000000249 11 6 0.000000936 -0.000000016 0.000000486 12 6 0.000000464 0.000000085 0.000000362 13 6 0.000000090 0.000000385 0.000000143 14 6 -0.000000181 0.000000620 0.000000191 15 6 -0.000000620 0.000000795 -0.000000023 16 6 -0.000000080 0.000000448 0.000000077 17 6 0.000000021 0.000000289 0.000000055 18 6 -0.000000109 -0.000000112 -0.000000015 19 6 -0.000000112 -0.000001869 -0.000000738 20 6 -0.000000196 -0.000000470 -0.000000295 21 6 -0.000000044 -0.000000621 -0.000000435 22 6 -0.000000185 -0.000000991 -0.000000499 23 6 -0.000000448 -0.000001222 -0.000000818 24 6 -0.000000478 -0.000001120 -0.000000947 25 6 -0.000000445 -0.000000727 -0.000000524 26 6 -0.000000001 0.000000527 0.000000231 27 6 -0.000000195 0.000000352 0.000000001 28 6 -0.000000257 0.000000514 0.000000129 29 6 -0.000000100 0.000000918 0.000000315 30 6 0.000000097 0.000001098 0.000000493 31 6 0.000000112 0.000000915 0.000000493 32 1 0.000001028 -0.000001126 0.000000126 33 1 0.000000934 0.000000172 0.000000679 34 1 -0.000000199 -0.000000153 -0.000000084 35 1 -0.000000042 0.000000948 0.000000380 36 1 0.000000043 0.000000261 0.000000143 37 1 0.000000139 -0.000000443 -0.000000121 38 1 0.000000045 -0.000001173 -0.000000472 39 1 -0.000000596 -0.000001365 -0.000000929 40 1 -0.000000522 -0.000000629 -0.000000569 41 1 -0.000000335 0.000000067 -0.000000179 42 1 -0.000000147 0.000001044 0.000000371 43 1 0.000000193 0.000001387 0.000000729 44 1 0.000000639 0.000000465 0.000000553 45 1 0.000000525 0.000000061 0.000000380 46 1 -0.000000795 0.000000543 -0.000000244 47 1 -0.000000790 0.000001027 -0.000000020 48 1 -0.000000678 0.000000996 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 RMS 0.000000607 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 0.000000045 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= 4.55D-13 DEPred=-7.76D-12 R=-5.86D-02 Trust test=-5.86D-02 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00190 0.00267 0.00302 0.00396 0.00470 Eigenvalues --- 0.00803 0.00948 0.01228 0.01422 0.01628 Eigenvalues --- 0.01798 0.01922 0.02042 0.02068 0.02083 Eigenvalues --- 0.02128 0.02142 0.02164 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02208 0.02229 0.02233 Eigenvalues --- 0.02244 0.02254 0.02268 0.02299 0.02402 Eigenvalues --- 0.02484 0.02496 0.03116 0.04636 0.04639 Eigenvalues --- 0.04922 0.05109 0.05449 0.05539 0.05583 Eigenvalues --- 0.05725 0.06037 0.06595 0.06713 0.07136 Eigenvalues --- 0.07421 0.08542 0.08568 0.09887 0.12617 Eigenvalues --- 0.15046 0.15551 0.15826 0.15880 0.15956 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16015 Eigenvalues --- 0.16019 0.16113 0.16190 0.16891 0.18514 Eigenvalues --- 0.18941 0.19298 0.20785 0.22011 0.22145 Eigenvalues --- 0.22349 0.22966 0.23047 0.23353 0.23852 Eigenvalues --- 0.23973 0.24573 0.24785 0.24848 0.24973 Eigenvalues --- 0.25077 0.25123 0.25813 0.26172 0.26583 Eigenvalues --- 0.27414 0.29334 0.29409 0.29494 0.31123 Eigenvalues --- 0.32468 0.33473 0.34443 0.34489 0.34523 Eigenvalues --- 0.34597 0.34688 0.34818 0.35309 0.35357 Eigenvalues --- 0.35415 0.35441 0.35475 0.35491 0.35617 Eigenvalues --- 0.35696 0.35962 0.36062 0.36382 0.36958 Eigenvalues --- 0.39728 0.40431 0.41069 0.41836 0.42337 Eigenvalues --- 0.42883 0.44238 0.45365 0.45714 0.46516 Eigenvalues --- 0.46734 0.46823 0.47503 0.47526 0.47904 Eigenvalues --- 0.48005 0.48381 0.49113 0.50814 0.51463 Eigenvalues --- 0.52329 0.53754 0.54104 0.56069 0.59251 Eigenvalues --- 0.63653 0.67601 1.26075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-3.68141555D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89713202D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 -0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 -0.00000 0.00000 0.00000 0.00000 2.14388 A41 2.15705 0.00000 0.00000 -0.00000 -0.00000 2.15705 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 0.00000 -0.00000 -0.00000 2.24930 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11524 -0.00000 0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07542 -0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 0.00000 0.00000 -0.00000 -0.00000 2.09545 A59 2.09359 -0.00000 0.00000 0.00000 0.00000 2.09359 A60 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10899 0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 A73 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A74 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A75 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 A76 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A77 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11911 0.00000 0.00000 0.00000 0.00000 2.11911 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08132 A81 2.08307 0.00000 0.00000 0.00000 0.00000 2.08307 A82 2.05228 0.00000 0.00000 -0.00000 -0.00000 2.05228 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14198 0.00000 0.00000 -0.00000 -0.00000 3.14198 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00001 0.00001 3.11675 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11245 -0.00000 0.00000 0.00000 0.00000 -3.11245 D5 1.28153 -0.00000 0.00000 0.00000 0.00000 1.28153 D6 -0.82131 0.00000 0.00000 0.00000 0.00000 -0.82130 D7 -2.92051 -0.00000 0.00000 0.00000 0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11642 0.00000 0.00000 0.00000 0.00000 3.11642 D10 -0.00228 -0.00000 0.00000 0.00000 0.00000 -0.00228 D11 -3.13235 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0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000192 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.583517D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965467 7.979394 6.699119 2 9 0 -1.993587 10.817055 2.790057 3 9 0 2.391084 9.345651 -0.041698 4 8 0 1.083798 8.428312 4.480286 5 7 0 1.110950 11.214351 5.090828 6 7 0 2.125214 10.941055 5.939607 7 7 0 2.681768 12.650538 4.565860 8 7 0 -0.489282 7.380105 6.492276 9 7 0 3.766229 4.199916 11.972469 10 6 0 3.039707 11.827080 5.584909 11 6 0 1.460303 12.231190 4.281568 12 6 0 -0.109734 10.439015 5.114066 13 6 0 -0.053225 9.196319 4.182439 14 6 0 -1.352496 8.344416 4.379582 15 6 0 -1.369599 7.119271 3.455852 16 6 0 -1.475246 7.895610 5.810156 17 6 0 -2.183633 7.277660 8.054230 18 6 0 -0.864001 7.030442 7.772138 19 6 0 2.981159 4.681976 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110531 6.363072 10.063676 22 6 0 0.820065 5.787242 10.912893 23 6 0 2.016350 5.273836 10.389998 24 6 0 2.265925 5.345767 9.012359 25 6 0 1.325515 5.921004 8.171983 26 6 0 0.071676 9.646019 2.730612 27 6 0 1.188211 9.284999 1.974456 28 6 0 1.302802 9.709729 0.659453 29 6 0 0.338856 10.493384 0.044094 30 6 0 -0.779688 10.860658 0.785680 31 6 0 -0.892153 10.436131 2.099933 32 1 0 3.997082 11.884022 6.085695 33 1 0 0.802702 12.631590 3.522674 34 1 0 0.898811 7.980883 5.329979 35 1 0 -2.210898 8.979275 4.143881 36 1 0 -2.733827 7.070007 8.960799 37 1 0 -1.020608 6.776525 10.485657 38 1 0 0.630906 5.740024 11.979868 39 1 0 3.190886 4.948722 8.607948 40 1 0 1.514017 5.969835 7.105422 41 1 0 1.960926 8.672311 2.421531 42 1 0 0.461936 10.806431 -0.986569 43 1 0 -1.566284 11.471865 0.357105 44 1 0 -0.941657 11.087913 4.835976 45 1 0 -0.251922 10.115135 6.146430 46 1 0 -0.489815 6.497028 3.635496 47 1 0 -2.264904 6.519234 3.637490 48 1 0 -1.371353 7.427242 2.407450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927234 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639105 4.246559 4.795711 0.000000 5 N 5.446901 3.884526 5.610134 2.852282 0.000000 6 N 5.938294 5.186479 6.196128 3.086752 1.350499 7 N 7.632932 5.326732 5.677707 4.515309 2.192189 8 N 2.556056 5.270861 7.406260 2.760693 4.384774 9 N 9.349247 12.699554 13.141910 9.011524 10.178889 10 C 7.218606 5.845117 6.183600 4.073990 2.083184 11 C 6.596193 4.019171 5.280465 3.826634 1.345701 12 C 4.088685 3.015432 5.833647 2.422627 1.446290 13 C 4.036798 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008576 5.879165 2.439817 3.848502 15 C 3.715559 3.808707 5.597532 2.963480 5.059245 16 C 1.737249 4.233736 7.162075 2.932752 4.268476 17 C 1.714649 6.346255 9.526210 4.977267 5.927357 18 C 2.543235 6.358894 8.775636 4.072376 5.347424 19 C 8.188894 11.583016 12.242488 7.976890 9.179146 20 C 3.982879 7.642660 9.472172 4.749098 6.060095 21 C 4.699298 8.734380 10.829240 6.071728 7.053803 22 C 6.073852 9.959724 11.624690 6.958681 7.964582 23 C 6.764698 10.225750 11.204480 6.763510 8.011908 24 C 6.297185 9.316409 9.899025 5.607067 7.152109 25 C 4.981850 7.997055 8.962600 4.469189 6.128546 26 C 5.267914 2.374904 3.627062 2.359779 3.018340 27 C 6.424958 3.624395 2.348501 2.650282 3.666080 28 C 7.595377 4.078214 1.344813 4.035933 4.683779 29 C 7.843982 3.617370 2.352932 4.949672 5.156108 30 C 6.931671 2.343710 3.610207 4.799895 4.715285 31 C 5.611302 1.354449 4.068829 3.688062 3.682866 32 H 8.006217 6.920099 6.824038 4.796508 3.125377 33 H 6.777302 3.412989 5.101480 4.320136 2.136046 34 H 4.099658 4.781322 5.739720 0.977953 3.249233 35 H 2.845764 2.292923 6.231496 3.357343 4.114237 36 H 2.448641 7.257161 10.606047 6.041048 6.850882 37 H 4.423488 8.746132 11.360689 6.574299 7.303562 38 H 6.770154 10.822053 12.673469 7.979708 8.812353 39 H 7.122450 9.755201 9.735967 5.795254 7.480266 40 H 4.926377 7.377073 7.952780 3.622229 5.632584 41 H 6.561040 4.513747 2.589579 2.251080 3.782800 42 H 8.877445 4.504732 2.597744 5.994053 6.125552 43 H 7.374023 2.555508 4.510054 5.769469 5.444450 44 H 4.150904 2.316399 6.159086 3.361913 2.072228 45 H 3.497168 3.845950 6.772777 2.721315 2.044503 46 H 4.208568 4.651745 5.471379 2.630549 5.189757 47 H 3.463585 4.388965 6.572920 3.945718 5.962609 48 H 4.611344 3.467620 4.882064 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452122 6.445471 0.000000 9 N 9.194090 11.289239 7.632528 0.000000 10 C 1.321798 1.358184 5.749145 9.975088 0.000000 11 C 2.203554 1.322365 5.676367 11.356435 2.087228 12 C 2.434862 3.603310 3.376455 10.049236 3.473816 13 C 3.298082 4.422537 2.970543 10.011835 4.295819 14 C 4.612015 5.903615 2.477601 10.051375 5.733517 15 C 5.743587 6.945546 3.172201 10.364946 6.792521 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038067 8.044170 2.306734 7.760539 7.353778 18 C 5.252282 7.378222 1.378667 6.862484 6.559774 19 C 8.260739 10.412972 6.486681 1.163207 9.126267 20 C 5.642887 7.882523 2.462903 5.393134 6.868963 21 C 6.554725 8.806540 3.732654 4.832391 7.735550 22 C 7.280025 9.531820 4.877853 3.510297 8.354272 23 C 7.206608 9.422266 5.089872 2.592218 8.190308 24 C 6.385049 8.561773 4.252119 3.510859 7.372488 25 C 5.551930 7.754364 2.871216 4.833520 6.671817 26 C 4.023902 4.382676 4.427093 11.345557 4.659748 27 C 4.398058 4.502548 5.182017 11.509322 4.788067 28 C 5.483845 5.080346 6.531504 12.822279 5.635613 29 C 6.176451 5.530724 7.208146 13.915485 6.306661 30 C 5.916746 5.429098 6.690577 13.790398 6.209215 31 C 4.909435 4.874146 5.366030 12.572107 5.435009 32 H 2.101052 2.151162 6.370090 9.682607 1.081941 33 H 3.232416 2.149299 6.169753 12.299376 3.147101 34 H 3.261645 5.056529 1.907530 8.163361 4.409270 35 H 5.086755 6.131428 3.322087 10.947835 6.144543 36 H 6.908176 8.932328 3.350784 7.717403 8.207319 37 H 6.921422 9.124452 4.073538 5.635896 8.124752 38 H 8.109773 10.340636 5.835953 3.493171 9.151506 39 H 6.645582 8.712959 4.891966 3.494528 7.514881 40 H 5.142540 7.241879 2.525474 5.647408 6.240754 41 H 4.189396 4.576466 4.923848 10.699618 4.596009 42 H 7.124362 6.257623 8.281163 14.916469 7.132388 43 H 6.713661 6.094984 7.452702 14.704884 6.976480 44 H 3.262708 3.955245 4.086051 10.978990 4.118073 45 H 2.525014 4.187243 2.767009 9.223778 3.752450 46 H 5.647715 6.984998 2.990154 9.638244 6.683352 47 H 6.642694 7.932485 3.470409 10.546358 7.752714 48 H 6.086788 6.954807 4.179243 11.326957 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392793 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901006 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969525 2.522588 1.504339 2.481252 17 C 7.214479 4.789550 4.817744 3.915583 4.672559 18 C 6.680886 4.387782 4.270166 3.670775 4.346704 19 C 10.393956 8.972065 8.928117 8.919971 9.263379 20 C 7.399995 5.369003 5.282847 4.933550 5.478299 21 C 8.386603 6.411860 6.528363 6.146309 6.769078 22 C 9.268702 7.491990 7.594962 7.344610 7.885200 23 C 9.275068 7.683409 7.629076 7.543386 7.934271 24 C 8.392763 6.839710 6.597980 6.599052 6.872927 25 C 7.414307 5.641208 5.342759 5.237077 5.562497 26 C 3.319165 2.518453 1.525002 2.538019 2.997950 27 C 3.751912 3.587975 2.534604 3.622779 3.664330 28 C 4.416140 4.729767 3.809702 4.770121 4.655325 29 C 4.715272 5.090069 4.354538 5.125933 5.093482 30 C 4.372316 4.400175 3.851719 4.424445 4.634198 31 C 3.676386 3.114031 2.564716 3.127938 3.614974 32 H 3.132196 4.460723 5.220261 6.637592 7.643311 33 H 1.081055 2.858750 3.601248 4.874324 5.925286 34 H 4.413565 2.665745 1.923670 2.470586 3.066009 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131651 5.747473 5.877037 4.951741 5.671683 37 H 8.625487 6.564870 6.820689 6.312890 7.046802 38 H 10.103809 8.352742 8.556513 8.275330 8.863587 39 H 8.645625 7.296892 6.939126 7.074753 7.214804 40 H 6.868887 5.155157 4.627124 4.613647 4.791222 41 H 4.046724 3.828658 2.726203 3.862674 3.817611 42 H 5.547968 6.138367 5.438428 6.176510 6.056797 43 H 5.013802 5.081043 4.701132 5.099703 5.346588 44 H 2.717326 1.091099 2.189647 2.811381 4.223506 45 H 3.299563 1.091280 2.177376 2.732849 4.178949 46 H 6.091058 4.227280 2.788535 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882900 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597312 2.535712 1.469441 4.229927 0.000000 21 C 4.722663 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452352 2.424894 23 C 6.327708 5.206821 4.270278 1.429011 2.800917 24 C 5.545464 4.944572 3.764667 2.452433 2.425319 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247915 5.756189 10.290606 6.763101 27 C 4.872064 7.236186 6.550398 10.519819 7.365669 28 C 6.126853 8.529532 7.903410 11.853929 8.745430 29 C 6.579276 8.992558 8.553449 12.907457 9.546682 30 C 5.875429 8.224399 7.967951 12.731053 9.097489 31 C 4.534314 6.862763 6.616149 11.491819 7.770046 32 H 6.777148 7.955812 7.073292 8.927421 7.172798 33 H 5.731590 7.623501 7.225559 11.306808 8.092717 34 H 2.423631 4.173431 3.158319 7.100101 3.772272 35 H 2.119431 4.264629 4.333166 9.802866 5.702963 36 H 3.491733 1.080602 2.216018 6.607623 2.940727 37 H 4.829012 2.741460 2.729869 4.583061 2.163391 38 H 6.866423 5.069181 4.648109 2.675454 3.408064 39 H 6.187453 5.883538 4.634031 2.675956 3.408612 40 H 3.784444 4.035253 2.687818 4.592467 2.152602 41 H 4.888080 7.130899 6.269365 9.753097 6.897773 42 H 7.643366 10.059191 9.629702 13.924451 10.616716 43 H 6.521784 8.787389 8.671918 13.627370 9.876296 44 H 3.380022 5.139815 5.009007 9.885454 6.130858 45 H 2.556540 3.927146 3.540183 8.132908 4.485792 46 H 2.766994 4.796208 4.187643 8.573813 5.083990 47 H 2.690437 4.482121 4.395359 9.435808 5.582031 48 H 3.436360 5.706864 5.403215 10.241547 6.526201 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036465 9.077442 9.031275 7.922578 6.712404 27 C 8.698268 9.605492 9.359305 8.137020 7.052989 28 C 10.081519 10.988720 10.717733 9.473268 8.413861 29 C 10.846817 11.853696 11.708774 10.518618 9.377779 30 C 10.332340 11.439370 11.457457 10.361855 9.131787 31 C 8.978973 10.110001 10.189890 9.146962 7.885063 32 H 7.948441 8.400358 8.132950 7.369603 6.859114 33 H 9.105659 10.072772 10.137535 9.239096 8.180549 34 H 5.103329 5.998932 5.846434 4.729986 3.535840 35 H 6.804412 8.074362 8.403207 7.546284 6.171292 36 H 2.932197 4.252800 5.275702 5.288969 4.291934 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875421 3.411257 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247781 9.040376 8.663092 7.389042 6.406336 42 H 11.923887 12.919664 12.745670 11.534809 10.415962 43 H 11.065103 12.224331 12.325168 11.275120 10.012337 44 H 7.095332 8.254072 8.567407 7.791213 6.554843 45 H 5.426120 6.526789 6.825767 6.107371 4.917510 46 H 6.440753 7.428330 7.307555 6.150623 4.920056 47 H 6.779497 7.936267 8.091756 7.127037 5.814690 48 H 7.831981 8.935014 8.935030 7.822222 6.540008 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627971 5.616668 6.436676 7.198432 7.207979 33 H 3.174176 3.707461 4.121335 4.109451 3.623712 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766228 4.043985 5.002089 5.059844 4.106760 36 H 7.302186 8.312495 9.600774 10.033370 9.220643 37 H 8.340732 9.143953 10.514571 11.166442 10.527475 38 H 10.055758 10.629473 12.015065 12.850775 12.390339 39 H 8.144762 8.174180 9.455719 10.593250 10.578484 40 H 5.893525 6.117457 7.455330 8.467931 8.313866 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996891 4.937645 4.995529 4.059898 45 H 3.463033 4.490933 5.717381 6.142523 5.438013 46 H 3.324189 3.653438 4.731993 5.436518 5.219841 47 H 4.007345 4.726430 5.637064 5.957007 5.402467 48 H 2.666409 3.192196 3.926365 4.232197 3.842986 31 32 33 34 35 31 C 0.000000 32 H 6.472041 0.000000 33 H 3.117172 4.163172 0.000000 34 H 4.434974 5.040326 4.990457 0.000000 35 H 2.835356 7.123708 4.775676 3.474752 0.000000 36 H 7.860919 8.760486 8.544674 5.216188 5.207827 37 H 9.150388 8.403774 9.278437 5.631666 6.818139 38 H 11.044739 9.155388 10.910881 7.022410 8.942666 39 H 9.441247 7.423618 9.517873 5.019232 8.084091 40 H 7.126878 6.494850 7.597436 2.752270 5.630493 41 H 3.369651 5.280825 4.269647 3.172575 4.523807 42 H 3.390748 7.979686 4.876535 6.933496 6.066636 43 H 2.136503 7.996103 4.120422 6.556915 4.579106 44 H 2.813042 5.156232 2.674039 3.644859 2.556623 45 H 4.109389 4.602900 3.785350 2.558478 3.022907 46 H 4.246924 7.426670 6.270261 2.646012 3.063027 47 H 4.426128 8.601577 6.839904 3.874278 2.512201 48 H 3.062289 7.887488 5.749389 3.741836 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312238 0.000000 38 H 4.712225 2.456521 0.000000 39 H 6.302903 4.960175 4.306913 0.000000 40 H 4.764136 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804185 10.086082 7.324594 5.426043 42 H 11.096122 12.249493 13.922124 11.567830 9.485772 43 H 9.734633 11.177279 13.144211 11.543764 9.235821 44 H 6.030723 7.107264 9.061350 8.306344 6.113546 45 H 4.832529 5.528661 7.345065 6.678610 4.606704 46 H 5.807129 6.876377 8.453261 6.377311 4.041493 47 H 5.372230 6.965046 8.864996 7.545702 5.158356 48 H 6.703010 8.111960 9.924058 8.087229 5.702661 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538487 0.000000 45 H 4.566542 7.201887 6.089709 1.771813 0.000000 46 H 3.494525 6.390640 6.054390 4.766712 4.410452 47 H 4.896115 6.870054 5.981434 4.905118 4.824664 48 H 3.557314 5.128278 4.538820 4.413943 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722071 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1691925862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000021 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 3.44D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3228 391. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2783 384. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000044 0.000000669 0.000000397 2 9 0.000000364 0.000001080 0.000000643 3 9 -0.000000392 0.000000328 -0.000000139 4 8 -0.000000095 -0.000000077 -0.000000157 5 7 0.000000692 -0.000000242 0.000000494 6 7 0.000000615 -0.000000481 0.000000131 7 7 0.000001272 -0.000000469 0.000000404 8 7 -0.000000156 0.000000075 -0.000000171 9 7 -0.000000410 -0.000002061 -0.000001139 10 6 0.000000885 -0.000000776 0.000000189 11 6 0.000000772 -0.000000253 0.000000532 12 6 0.000000613 0.000000229 0.000000327 13 6 -0.000000017 0.000000384 0.000000179 14 6 -0.000000189 0.000000559 0.000000148 15 6 -0.000000669 0.000000869 -0.000000014 16 6 -0.000000166 0.000000453 0.000000170 17 6 -0.000000089 0.000000314 0.000000054 18 6 -0.000000146 -0.000000048 -0.000000089 19 6 -0.000000479 -0.000001618 -0.000001073 20 6 -0.000000178 -0.000000475 -0.000000404 21 6 -0.000000041 -0.000000673 -0.000000258 22 6 -0.000000031 -0.000001102 -0.000000533 23 6 -0.000000254 -0.000001337 -0.000000714 24 6 -0.000000452 -0.000001129 -0.000000655 25 6 -0.000000383 -0.000000711 -0.000000562 26 6 -0.000000008 0.000000514 0.000000206 27 6 -0.000000201 0.000000320 0.000000048 28 6 -0.000000334 0.000000586 0.000000064 29 6 -0.000000074 0.000000890 0.000000324 30 6 0.000000072 0.000001081 0.000000601 31 6 0.000000059 0.000000945 0.000000431 32 1 0.000001014 -0.000001125 0.000000117 33 1 0.000000895 0.000000246 0.000000592 34 1 -0.000000173 -0.000000152 -0.000000106 35 1 -0.000000016 0.000000952 0.000000392 36 1 -0.000000011 0.000000265 0.000000120 37 1 0.000000110 -0.000000497 -0.000000118 38 1 -0.000000003 -0.000001189 -0.000000525 39 1 -0.000000623 -0.000001297 -0.000000950 40 1 -0.000000491 -0.000000598 -0.000000567 41 1 -0.000000337 0.000000050 -0.000000157 42 1 -0.000000149 0.000001048 0.000000368 43 1 0.000000207 0.000001388 0.000000719 44 1 0.000000647 0.000000461 0.000000625 45 1 0.000000522 0.000000060 0.000000307 46 1 -0.000000770 0.000000538 -0.000000232 47 1 -0.000000772 0.000001024 -0.000000031 48 1 -0.000000676 0.000000980 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000606 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 0.000000043 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= -1.36D-12 DEPred=-1.58D-11 R= 8.62D-02 Trust test= 8.62D-02 RLast= 9.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00191 0.00256 0.00307 0.00400 0.00501 Eigenvalues --- 0.00796 0.00943 0.01208 0.01428 0.01626 Eigenvalues --- 0.01798 0.01921 0.02041 0.02068 0.02082 Eigenvalues --- 0.02128 0.02141 0.02164 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02244 0.02253 0.02268 0.02299 0.02399 Eigenvalues --- 0.02485 0.02496 0.03111 0.04631 0.04639 Eigenvalues --- 0.04890 0.05107 0.05457 0.05540 0.05581 Eigenvalues --- 0.05755 0.06022 0.06566 0.06712 0.07140 Eigenvalues --- 0.07423 0.08535 0.08573 0.09870 0.12618 Eigenvalues --- 0.15035 0.15538 0.15814 0.15883 0.15955 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16019 0.16112 0.16193 0.16899 0.18473 Eigenvalues --- 0.18906 0.19302 0.20725 0.22006 0.22083 Eigenvalues --- 0.22304 0.22966 0.23006 0.23364 0.23853 Eigenvalues --- 0.23973 0.24561 0.24779 0.24844 0.24975 Eigenvalues --- 0.25075 0.25125 0.25817 0.26170 0.26580 Eigenvalues --- 0.27408 0.29338 0.29431 0.29493 0.31131 Eigenvalues --- 0.32446 0.33483 0.34430 0.34481 0.34520 Eigenvalues --- 0.34582 0.34688 0.34816 0.35303 0.35353 Eigenvalues --- 0.35415 0.35443 0.35475 0.35491 0.35611 Eigenvalues --- 0.35693 0.35962 0.36067 0.36373 0.36966 Eigenvalues --- 0.39719 0.40418 0.40998 0.41824 0.42336 Eigenvalues --- 0.42864 0.44209 0.45360 0.45694 0.46517 Eigenvalues --- 0.46713 0.46820 0.47516 0.47529 0.47895 Eigenvalues --- 0.48001 0.48391 0.49093 0.50786 0.51406 Eigenvalues --- 0.52264 0.53737 0.54094 0.56084 0.59244 Eigenvalues --- 0.63691 0.67566 1.26038 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.92680373D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91405583D-03 Skip linear search -- no minimum in search direction. 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 3.28292 0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 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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=-1.749518D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979385 6.699118 2 9 0 -1.993587 10.817065 2.790059 3 9 0 2.391070 9.345635 -0.041705 4 8 0 1.083792 8.428313 4.480284 5 7 0 1.110961 11.214344 5.090829 6 7 0 2.125211 10.941048 5.939624 7 7 0 2.681804 12.650501 4.565855 8 7 0 -0.489285 7.380115 6.492279 9 7 0 3.766242 4.199942 11.972470 10 6 0 3.039720 11.827056 5.584923 11 6 0 1.460337 12.231165 4.281556 12 6 0 -0.109731 10.439021 5.114064 13 6 0 -0.053230 9.196322 4.182438 14 6 0 -1.352503 8.344424 4.379586 15 6 0 -1.369614 7.119280 3.455854 16 6 0 -1.475251 7.895616 5.810159 17 6 0 -2.183639 7.277649 8.054227 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981169 4.681996 11.262305 20 6 0 0.123672 6.433772 8.681939 21 6 0 -0.110554 6.363026 10.063670 22 6 0 0.820045 5.787201 10.912886 23 6 0 2.016357 5.273850 10.389999 24 6 0 2.265953 5.345829 9.012367 25 6 0 1.325540 5.921060 8.171991 26 6 0 0.071670 9.646019 2.730611 27 6 0 1.188202 9.284992 1.974452 28 6 0 1.302792 9.709720 0.659448 29 6 0 0.338848 10.493379 0.044091 30 6 0 -0.779693 10.860660 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883993 6.085719 33 1 0 0.802750 12.631561 3.522647 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210903 8.979288 4.143889 36 1 0 -2.733836 7.069991 8.960794 37 1 0 -1.020653 6.776434 10.485648 38 1 0 0.630867 5.739946 11.979857 39 1 0 3.190935 4.948826 8.607960 40 1 0 1.514060 5.969926 7.105434 41 1 0 1.960915 8.672301 2.421527 42 1 0 0.461927 10.806424 -0.986574 43 1 0 -1.566286 11.471870 0.357104 44 1 0 -0.941647 11.087926 4.835971 45 1 0 -0.251924 10.115143 6.146428 46 1 0 -0.489831 6.497035 3.635493 47 1 0 -2.264920 6.519246 3.637495 48 1 0 -1.371372 7.427253 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927244 0.000000 3 F 8.717677 5.423025 0.000000 4 O 4.639108 4.246559 4.795710 0.000000 5 N 5.446914 3.884533 5.610139 2.852275 0.000000 6 N 5.938296 5.186486 6.196154 3.086757 1.350499 7 N 7.632948 5.326746 5.677700 4.515289 2.192189 8 N 2.556056 5.270862 7.406258 2.760691 4.384765 9 N 9.349248 12.699552 13.141904 9.011520 10.178867 10 C 7.218613 5.845129 6.183618 4.073983 2.083185 11 C 6.596214 4.019183 5.280448 3.826612 1.345701 12 C 4.088701 3.015432 5.833648 2.422627 1.446290 13 C 4.036804 2.886263 4.882651 1.404054 2.500586 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715550 3.808705 5.597528 2.963482 5.059244 16 C 1.737248 4.233739 7.162074 2.932752 4.268475 17 C 1.714648 6.346263 9.526208 4.977269 5.927367 18 C 2.543235 6.358898 8.775635 4.072377 5.347424 19 C 8.188895 11.583014 12.242482 7.976887 9.179126 20 C 3.982879 7.642663 9.472170 4.749097 6.060088 21 C 4.699297 8.734397 10.829251 6.071744 7.053831 22 C 6.073851 9.959738 11.624700 6.958693 7.964600 23 C 6.764699 10.225750 11.204476 6.763508 8.011891 24 C 6.297188 9.316395 9.899006 5.607048 7.152058 25 C 4.981853 7.997040 8.962581 4.469167 6.128495 26 C 5.267919 2.374904 3.627062 2.359779 3.018344 27 C 6.424960 3.624395 2.348501 2.650282 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156115 30 C 6.931677 2.343710 3.610208 4.799895 4.715292 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920110 6.824066 4.796505 3.125377 33 H 6.777331 3.413002 5.101438 4.320109 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249223 35 H 2.845766 2.292925 6.231497 3.357343 4.114238 36 H 2.448639 7.257170 10.606046 6.041051 6.850894 37 H 4.423486 8.746164 11.360713 6.574328 7.303621 38 H 6.770152 10.822074 12.673486 7.979727 8.812391 39 H 7.122453 9.755176 9.735934 5.795221 7.480188 40 H 4.926383 7.377046 7.952745 3.622183 5.632499 41 H 6.561039 4.513746 2.589579 2.251079 3.782801 42 H 8.877448 4.504732 2.597744 5.994053 6.125559 43 H 7.374030 2.555509 4.510054 5.769469 5.444458 44 H 4.150930 2.316398 6.159083 3.361913 2.072229 45 H 3.497182 3.845945 6.772780 2.721318 2.044502 46 H 4.208559 4.651742 5.471371 2.630551 5.189754 47 H 3.463570 4.388965 6.572916 3.945720 5.962608 48 H 4.611335 3.467616 4.882062 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452108 6.445455 0.000000 9 N 9.194059 11.289194 7.632529 0.000000 10 C 1.321798 1.358184 5.749127 9.975042 0.000000 11 C 2.203554 1.322366 5.676355 11.356403 2.087228 12 C 2.434861 3.603310 3.376454 10.049229 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295819 14 C 4.612014 5.903611 2.477602 10.051376 5.733514 15 C 5.743591 6.945538 3.172206 10.364955 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038065 8.044179 2.306734 7.760541 7.353778 18 C 5.252272 7.378216 1.378668 6.862484 6.559762 19 C 8.260709 10.412930 6.486681 1.163207 9.126224 20 C 5.642870 7.882506 2.462903 5.393135 6.868941 21 C 6.554745 8.806564 3.732658 4.832391 7.735569 22 C 7.280037 9.531833 4.877857 3.510297 8.354281 23 C 7.206581 9.422231 5.089873 2.592218 8.190271 24 C 6.384985 8.561696 4.252117 3.510859 7.372408 25 C 5.551866 7.754292 2.871212 4.833520 6.671741 26 C 4.023916 4.382674 4.427092 11.345553 4.659758 27 C 4.398079 4.502540 5.182015 11.509317 4.788080 28 C 5.483868 5.080343 6.531502 12.822274 5.635631 29 C 6.176473 5.530730 7.208145 13.915481 6.306681 30 C 5.916763 5.429109 6.690576 13.790394 6.209233 31 C 4.909448 4.874155 5.366030 12.572103 5.435023 32 H 2.101052 2.151162 6.370069 9.682550 1.081941 33 H 3.232416 2.149299 6.169745 12.299349 3.147101 34 H 3.261640 5.056508 1.907528 8.163358 4.409255 35 H 5.086753 6.131431 3.322087 10.947835 6.144543 36 H 6.908176 8.932342 3.350784 7.717407 8.207322 37 H 6.921474 9.124516 4.073546 5.635895 8.124809 38 H 8.109805 10.340674 5.835958 3.493170 9.151539 39 H 6.645488 8.712843 4.891961 3.494529 7.514763 40 H 5.142438 7.241766 2.525466 5.647407 6.240638 41 H 4.189417 4.576451 4.923845 10.699613 4.596017 42 H 7.124385 6.257631 8.281162 14.916465 7.132410 43 H 6.713677 6.095000 7.452702 14.704881 6.976499 44 H 3.262705 3.955250 4.086056 10.978987 4.118073 45 H 2.525007 4.187244 2.767008 9.223775 3.752447 46 H 5.647719 6.984983 2.990160 9.638256 6.683348 47 H 6.642694 7.932479 3.470413 10.546369 7.752711 48 H 6.086796 6.954801 4.179248 11.326967 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392783 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900997 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214494 4.789564 4.817749 3.915583 4.672553 18 C 6.680886 4.387789 4.270168 3.670775 4.346705 19 C 10.393927 8.972060 8.928114 8.919972 9.263387 20 C 7.399987 5.369006 5.282848 4.933551 5.478302 21 C 8.386632 6.411890 6.528379 6.146315 6.769075 22 C 9.268721 7.492013 7.594975 7.344615 7.885200 23 C 9.275045 7.683406 7.629075 7.543388 7.934278 24 C 8.392702 6.839682 6.597963 6.599050 6.872941 25 C 7.414248 5.641178 5.342740 5.237074 5.562511 26 C 3.319157 2.518453 1.525002 2.538018 2.997947 27 C 3.751895 3.587976 2.534604 3.622777 3.664326 28 C 4.416126 4.729768 3.809702 4.770120 4.655321 29 C 4.715267 5.090069 4.354538 5.125933 5.093478 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601235 4.874320 5.925273 34 H 4.413544 2.665744 1.923669 2.470586 3.066013 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131671 5.747489 5.877042 4.951741 5.671675 37 H 8.625552 6.564925 6.820720 6.312900 7.046795 38 H 10.103850 8.352779 8.556533 8.275336 8.863584 39 H 8.645531 7.296845 6.939097 7.074748 7.214823 40 H 6.868790 5.155100 4.627087 4.613640 4.791245 41 H 4.046702 3.828658 2.726203 3.862672 3.817608 42 H 5.547963 6.138367 5.438428 6.176509 6.056793 43 H 5.013810 5.081042 4.701132 5.099704 5.346585 44 H 2.717333 1.091099 2.189648 2.811386 4.223509 45 H 3.299566 1.091280 2.177376 2.732847 4.178949 46 H 6.091043 4.227281 2.788534 2.170420 1.092464 47 H 6.849698 4.710597 3.515007 2.171285 1.092981 48 H 5.882891 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699282 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028544 2.502848 3.717706 1.403228 22 C 5.979266 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764113 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236187 6.550398 10.519815 7.365667 28 C 6.126852 8.529533 7.903410 11.853924 8.745428 29 C 6.579276 8.992561 8.553449 12.907453 9.546681 30 C 5.875431 8.224404 7.967954 12.731050 9.097490 31 C 4.534316 6.862769 6.616152 11.491816 7.770047 32 H 6.777138 7.955806 7.073274 8.927368 7.172770 33 H 5.731594 7.623523 7.225564 11.306785 8.092714 34 H 2.423631 4.173433 3.158320 7.100099 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216019 6.607627 2.940729 37 H 4.829018 2.741452 2.729871 4.583060 2.163391 38 H 6.866427 5.069176 4.648109 2.675454 3.408065 39 H 6.187451 5.883544 4.634032 2.675957 3.408612 40 H 3.784441 4.035261 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269363 9.753092 6.897770 42 H 7.643366 10.059193 9.629702 13.924447 10.616715 43 H 6.521786 8.787395 8.671921 13.627367 9.876298 44 H 3.380032 5.139837 5.009020 9.885453 6.130866 45 H 2.556541 3.927161 3.540191 8.132906 4.485797 46 H 2.766994 4.796202 4.187644 8.573824 5.083995 47 H 2.690435 4.482110 4.395357 9.435818 5.582033 48 H 3.436360 5.706858 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036480 9.077454 9.031273 7.922561 6.712386 27 C 8.698281 9.605503 9.359301 8.137002 7.052970 28 C 10.081532 10.988730 10.717730 9.473251 8.413843 29 C 10.846831 11.853707 11.708771 10.518602 9.377762 30 C 10.332355 11.439382 11.457455 10.361839 9.131771 31 C 8.978989 10.110014 10.189889 9.146947 7.885048 32 H 7.948454 8.400360 8.132904 7.369512 6.859030 33 H 9.105692 10.072795 10.137517 9.239041 8.180496 34 H 5.103343 5.998943 5.846432 4.729969 3.535819 35 H 6.804418 8.074366 8.403206 7.546280 6.171288 36 H 2.932190 4.252796 5.275706 5.288978 4.291944 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247793 9.040386 8.663088 7.389022 6.406315 42 H 11.923901 12.919675 12.745667 11.534792 10.415945 43 H 11.065119 12.224344 12.325167 11.275106 10.012323 44 H 7.095366 8.254098 8.567408 7.791191 6.554820 45 H 5.426154 6.526816 6.825768 6.107346 4.917482 46 H 6.440750 7.428330 7.307565 6.150642 4.920074 47 H 6.779485 7.936260 8.091764 7.127059 5.814712 48 H 7.831980 8.935015 8.935038 7.822235 6.540020 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627984 5.616687 6.436702 7.198459 7.208002 33 H 3.174154 3.707425 4.121299 4.109426 3.623701 34 H 3.195862 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302190 8.312496 9.600775 10.033373 9.220648 37 H 8.340761 9.143979 10.514598 11.166469 10.527505 38 H 10.055778 10.629492 12.015084 12.850794 12.390359 39 H 8.144733 8.174149 9.455688 10.593221 10.578456 40 H 5.893491 6.117420 7.455295 8.467899 8.313837 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745624 3.996889 4.937642 4.995525 4.059895 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324184 3.653431 4.731986 5.436511 5.219836 47 H 4.007344 4.726427 5.637061 5.957004 5.402465 48 H 2.666407 3.192194 3.926362 4.232193 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472057 0.000000 33 H 3.117165 4.163173 0.000000 34 H 4.434974 5.040313 4.990435 0.000000 35 H 2.835358 7.123707 4.775682 3.474752 0.000000 36 H 7.860925 8.760482 8.544703 5.216190 5.207826 37 H 9.150418 8.403826 9.278506 5.631691 6.818150 38 H 11.044760 9.155416 10.910926 7.022427 8.942673 39 H 9.441220 7.423485 9.517786 5.019204 8.084083 40 H 7.126847 6.494725 7.597348 2.752225 5.630485 41 H 3.369651 5.280841 4.269607 3.172574 4.523807 42 H 3.390748 7.979715 4.876510 6.933496 6.066637 43 H 2.136503 7.996126 4.120421 6.556914 4.579108 44 H 2.813039 5.156231 2.674051 3.644860 2.556627 45 H 4.109387 4.602895 3.785356 2.558480 3.022900 46 H 4.246920 7.426668 6.270240 2.646018 3.063027 47 H 4.426127 8.601575 6.839896 3.874281 2.512202 48 H 3.062285 7.887494 5.749372 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312217 0.000000 38 H 4.712216 2.456520 0.000000 39 H 6.302915 4.960174 4.306913 0.000000 40 H 4.764149 4.301287 4.959125 2.472274 0.000000 41 H 8.207929 8.804210 10.086100 7.324560 5.426002 42 H 11.096124 12.249520 13.922143 11.567801 9.485741 43 H 9.734639 11.177309 13.144232 11.543738 9.235793 44 H 6.030747 7.107323 9.061390 8.306303 6.113500 45 H 4.832545 5.528720 7.345105 6.678566 4.606649 46 H 5.807122 6.876369 8.453257 6.377336 4.041524 47 H 5.372217 6.965023 8.864981 7.545734 5.158396 48 H 6.703002 8.111955 9.924057 8.087246 5.702680 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482148 5.995940 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494518 6.390633 6.054385 4.766714 4.410454 47 H 4.896111 6.870051 5.981433 4.905123 4.824663 48 H 3.557313 5.128274 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293475 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695227390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.55D-15 for 1881. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2036 959. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2311 238. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000083 0.000000725 0.000000284 2 9 0.000000298 0.000001095 0.000000666 3 9 -0.000000452 0.000000365 -0.000000123 4 8 -0.000000156 -0.000000029 -0.000000231 5 7 0.000000752 -0.000000008 0.000000241 6 7 0.000000853 -0.000000641 0.000000266 7 7 0.000000847 -0.000000473 0.000000248 8 7 -0.000000332 0.000000080 -0.000000067 9 7 -0.000000454 -0.000002033 -0.000001179 10 6 0.000000891 -0.000000920 0.000000344 11 6 0.000000911 -0.000000064 0.000000535 12 6 0.000000491 0.000000054 0.000000364 13 6 0.000000119 0.000000446 0.000000135 14 6 -0.000000191 0.000000602 0.000000198 15 6 -0.000000600 0.000000788 -0.000000015 16 6 0.000000003 0.000000425 0.000000086 17 6 0.000000021 0.000000295 0.000000064 18 6 -0.000000095 -0.000000115 -0.000000037 19 6 -0.000000247 -0.000001785 -0.000000862 20 6 -0.000000202 -0.000000467 -0.000000284 21 6 -0.000000034 -0.000000632 -0.000000401 22 6 -0.000000073 -0.000001038 -0.000000546 23 6 -0.000000408 -0.000001247 -0.000000757 24 6 -0.000000506 -0.000001121 -0.000000853 25 6 -0.000000391 -0.000000757 -0.000000515 26 6 0.000000006 0.000000517 0.000000242 27 6 -0.000000199 0.000000353 0.000000003 28 6 -0.000000257 0.000000500 0.000000150 29 6 -0.000000099 0.000000927 0.000000301 30 6 0.000000094 0.000001099 0.000000491 31 6 0.000000114 0.000000915 0.000000500 32 1 0.000001039 -0.000001107 0.000000118 33 1 0.000000947 0.000000173 0.000000675 34 1 -0.000000200 -0.000000166 -0.000000047 35 1 -0.000000047 0.000000953 0.000000377 36 1 0.000000049 0.000000251 0.000000156 37 1 0.000000119 -0.000000441 -0.000000127 38 1 0.000000030 -0.000001176 -0.000000495 39 1 -0.000000612 -0.000001342 -0.000000932 40 1 -0.000000530 -0.000000613 -0.000000581 41 1 -0.000000335 0.000000070 -0.000000184 42 1 -0.000000145 0.000001041 0.000000373 43 1 0.000000192 0.000001388 0.000000729 44 1 0.000000634 0.000000470 0.000000539 45 1 0.000000520 0.000000070 0.000000382 46 1 -0.000000806 0.000000550 -0.000000248 47 1 -0.000000798 0.000001023 -0.000000019 48 1 -0.000000680 0.000000999 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002033 RMS 0.000000607 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 0.000000036 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= -2.36D-11 DEPred=-1.75D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 9.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00190 0.00263 0.00304 0.00397 0.00479 Eigenvalues --- 0.00802 0.00946 0.01221 0.01423 0.01628 Eigenvalues --- 0.01798 0.01922 0.02042 0.02068 0.02082 Eigenvalues --- 0.02128 0.02141 0.02165 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02244 0.02254 0.02268 0.02299 0.02401 Eigenvalues --- 0.02485 0.02496 0.03115 0.04637 0.04639 Eigenvalues --- 0.04912 0.05110 0.05452 0.05540 0.05583 Eigenvalues --- 0.05733 0.06031 0.06584 0.06712 0.07141 Eigenvalues --- 0.07422 0.08543 0.08570 0.09882 0.12622 Eigenvalues --- 0.15061 0.15550 0.15825 0.15885 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16019 0.16112 0.16192 0.16893 0.18500 Eigenvalues --- 0.18941 0.19297 0.20802 0.22010 0.22137 Eigenvalues --- 0.22327 0.22968 0.23039 0.23355 0.23851 Eigenvalues --- 0.23973 0.24563 0.24788 0.24849 0.24973 Eigenvalues --- 0.25077 0.25123 0.25814 0.26170 0.26587 Eigenvalues --- 0.27416 0.29338 0.29418 0.29495 0.31126 Eigenvalues --- 0.32467 0.33473 0.34442 0.34488 0.34522 Eigenvalues --- 0.34591 0.34688 0.34818 0.35309 0.35360 Eigenvalues --- 0.35415 0.35443 0.35475 0.35491 0.35618 Eigenvalues --- 0.35696 0.35962 0.36061 0.36378 0.36973 Eigenvalues --- 0.39723 0.40441 0.41036 0.41826 0.42338 Eigenvalues --- 0.42883 0.44233 0.45363 0.45741 0.46519 Eigenvalues --- 0.46738 0.46823 0.47502 0.47541 0.47909 Eigenvalues --- 0.48010 0.48384 0.49116 0.50819 0.51454 Eigenvalues --- 0.52310 0.53746 0.54103 0.56067 0.59260 Eigenvalues --- 0.63687 0.67599 1.26070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-2.12429052D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90047351D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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=-8.492628D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979390 6.699118 2 9 0 -1.993587 10.817058 2.790058 3 9 0 2.391080 9.345647 -0.041700 4 8 0 1.083796 8.428312 4.480285 5 7 0 1.110954 11.214349 5.090829 6 7 0 2.125215 10.941052 5.939611 7 7 0 2.681778 12.650527 4.565858 8 7 0 -0.489283 7.380108 6.492277 9 7 0 3.766233 4.199924 11.972469 10 6 0 3.039712 11.827072 5.584912 11 6 0 1.460312 12.231183 4.281565 12 6 0 -0.109733 10.439017 5.114066 13 6 0 -0.053226 9.196319 4.182439 14 6 0 -1.352498 8.344418 4.379583 15 6 0 -1.369604 7.119274 3.455853 16 6 0 -1.475247 7.895612 5.810157 17 6 0 -2.183636 7.277656 8.054229 18 6 0 -0.864002 7.030442 7.772138 19 6 0 2.981161 4.681982 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110539 6.363058 10.063674 22 6 0 0.820058 5.787229 10.912891 23 6 0 2.016352 5.273841 10.389998 24 6 0 2.265934 5.345787 9.012362 25 6 0 1.325523 5.921022 8.171986 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188209 9.284997 1.974455 28 6 0 1.302799 9.709726 0.659451 29 6 0 0.338854 10.493383 0.044094 30 6 0 -0.779690 10.860659 0.785680 31 6 0 -0.892154 10.436133 2.099933 32 1 0 3.997086 11.884012 6.085699 33 1 0 0.802714 12.631583 3.522668 34 1 0 0.898809 7.980884 5.329979 35 1 0 -2.210899 8.979279 4.143884 36 1 0 -2.733830 7.070001 8.960797 37 1 0 -1.020622 6.776496 10.485654 38 1 0 0.630893 5.740000 11.979865 39 1 0 3.190901 4.948755 8.607953 40 1 0 1.514031 5.969863 7.105426 41 1 0 1.960923 8.672308 2.421530 42 1 0 0.461933 10.806429 -0.986571 43 1 0 -1.566284 11.471867 0.357105 44 1 0 -0.941653 11.087917 4.835975 45 1 0 -0.251922 10.115137 6.146430 46 1 0 -0.489820 6.497030 3.635495 47 1 0 -2.264909 6.519238 3.637492 48 1 0 -1.371359 7.427246 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927237 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795711 0.000000 5 N 5.446906 3.884528 5.610136 2.852281 0.000000 6 N 5.938296 5.186481 6.196134 3.086753 1.350499 7 N 7.632937 5.326736 5.677705 4.515304 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384771 9 N 9.349247 12.699553 13.141909 9.011523 10.178882 10 C 7.218610 5.845120 6.183604 4.073988 2.083184 11 C 6.596200 4.019174 5.280461 3.826628 1.345701 12 C 4.088690 3.015432 5.833647 2.422627 1.446290 13 C 4.036800 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008576 5.879165 2.439817 3.848502 15 C 3.715556 3.808706 5.597531 2.963480 5.059244 16 C 1.737249 4.233736 7.162075 2.932752 4.268476 17 C 1.714649 6.346257 9.526209 4.977268 5.927361 18 C 2.543235 6.358895 8.775636 4.072377 5.347424 19 C 8.188894 11.583015 12.242487 7.976889 9.179140 20 C 3.982879 7.642661 9.472172 4.749098 6.060093 21 C 4.699298 8.734385 10.829244 6.071733 7.053812 22 C 6.073852 9.959728 11.624694 6.958685 7.964588 23 C 6.764698 10.225750 11.204479 6.763509 8.011903 24 C 6.297186 9.316405 9.899019 5.607061 7.152093 25 C 4.981851 7.997050 8.962595 4.469182 6.128530 26 C 5.267916 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666082 28 C 7.595377 4.078214 1.344813 4.035933 4.683780 29 C 7.843983 3.617370 2.352932 4.949672 5.156110 30 C 6.931673 2.343710 3.610207 4.799895 4.715287 31 C 5.611304 1.354449 4.068829 3.688062 3.682868 32 H 8.006219 6.920102 6.824044 4.796507 3.125377 33 H 6.777311 3.412992 5.101470 4.320130 2.136046 34 H 4.099658 4.781322 5.739720 0.977953 3.249230 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257164 10.606047 6.041049 6.850886 37 H 4.423487 8.746142 11.360697 6.574308 7.303581 38 H 6.770154 10.822059 12.673475 7.979714 8.812365 39 H 7.122451 9.755193 9.735957 5.795244 7.480242 40 H 4.926379 7.377064 7.952769 3.622214 5.632557 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994053 6.125554 43 H 7.374025 2.555508 4.510054 5.769469 5.444452 44 H 4.150912 2.316399 6.159085 3.361913 2.072228 45 H 3.497173 3.845949 6.772778 2.721316 2.044502 46 H 4.208565 4.651743 5.471376 2.630549 5.189756 47 H 3.463580 4.388965 6.572919 3.945718 5.962609 48 H 4.611341 3.467619 4.882064 3.365496 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452118 6.445466 0.000000 9 N 9.194081 11.289226 7.632528 0.000000 10 C 1.321798 1.358184 5.749139 9.975074 0.000000 11 C 2.203554 1.322366 5.676363 11.356425 2.087228 12 C 2.434862 3.603310 3.376455 10.049233 3.473816 13 C 3.298083 4.422535 2.970542 10.011834 4.295819 14 C 4.612014 5.903614 2.477601 10.051376 5.733516 15 C 5.743588 6.945544 3.172203 10.364950 6.792520 16 C 4.717498 6.437264 1.305051 8.894117 5.990991 17 C 6.038068 8.044173 2.306734 7.760540 7.353780 18 C 5.252279 7.378221 1.378667 6.862484 6.559771 19 C 8.260730 10.412960 6.486681 1.163207 9.126255 20 C 5.642882 7.882518 2.462903 5.393134 6.868957 21 C 6.554733 8.806548 3.732655 4.832391 7.735557 22 C 7.280030 9.531825 4.877854 3.510297 8.354276 23 C 7.206600 9.422256 5.089872 2.592218 8.190297 24 C 6.385029 8.561750 4.252119 3.510859 7.372463 25 C 5.551910 7.754343 2.871215 4.833520 6.671793 26 C 4.023905 4.382675 4.427093 11.345556 4.659750 27 C 4.398063 4.502545 5.182017 11.509321 4.788069 28 C 5.483850 5.080345 6.531503 12.822277 5.635617 29 C 6.176457 5.530725 7.208145 13.915484 6.306665 30 C 5.916750 5.429101 6.690577 13.790397 6.209220 31 C 4.909438 4.874148 5.366030 12.572106 5.435012 32 H 2.101052 2.151162 6.370084 9.682591 1.081941 33 H 3.232416 2.149299 6.169750 12.299368 3.147101 34 H 3.261643 5.056523 1.907529 8.163360 4.409265 35 H 5.086754 6.131428 3.322087 10.947835 6.144543 36 H 6.908178 8.932334 3.350784 7.717404 8.207321 37 H 6.921439 9.124472 4.073540 5.635896 8.124771 38 H 8.109784 10.340649 5.835955 3.493170 9.151518 39 H 6.645552 8.712923 4.891965 3.494528 7.514844 40 H 5.142507 7.241844 2.525472 5.647407 6.240718 41 H 4.189401 4.576461 4.923847 10.699617 4.596010 42 H 7.124368 6.257625 8.281163 14.916468 7.132393 43 H 6.713665 6.094988 7.452702 14.704883 6.976485 44 H 3.262707 3.955246 4.086052 10.978988 4.118073 45 H 2.525012 4.187243 2.767008 9.223776 3.752450 46 H 5.647715 6.984994 2.990156 9.638248 6.683350 47 H 6.642694 7.932483 3.470410 10.546362 7.752713 48 H 6.086790 6.954805 4.179245 11.326961 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901004 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969526 2.522589 1.504339 2.481252 17 C 7.214484 4.789555 4.817745 3.915583 4.672557 18 C 6.680887 4.387784 4.270167 3.670775 4.346705 19 C 10.393947 8.972063 8.928116 8.919971 9.263382 20 C 7.399993 5.369003 5.282847 4.933551 5.478300 21 C 8.386612 6.411869 6.528368 6.146311 6.769077 22 C 9.268708 7.491997 7.594966 7.344612 7.885200 23 C 9.275061 7.683407 7.629075 7.543387 7.934274 24 C 8.392744 6.839700 6.597975 6.599052 6.872932 25 C 7.414289 5.641198 5.342753 5.237076 5.562502 26 C 3.319163 2.518453 1.525002 2.538019 2.997949 27 C 3.751908 3.587976 2.534604 3.622778 3.664329 28 C 4.416137 4.729767 3.809702 4.770121 4.655324 29 C 4.715271 5.090069 4.354538 5.125933 5.093480 30 C 4.372317 4.400175 3.851719 4.424445 4.634197 31 C 3.676387 3.114031 2.564716 3.127938 3.614973 32 H 3.132196 4.460723 5.220261 6.637591 7.643311 33 H 1.081055 2.858750 3.601245 4.874323 5.925283 34 H 4.413559 2.665744 1.923670 2.470586 3.066011 35 H 4.906285 2.736236 2.168904 1.093369 2.154248 36 H 8.131658 5.747478 5.877039 4.951741 5.671680 37 H 8.625507 6.564887 6.820698 6.312893 7.046800 38 H 10.103822 8.352753 8.556519 8.275332 8.863586 39 H 8.645596 7.296876 6.939117 7.074752 7.214811 40 H 6.868857 5.155139 4.627112 4.613645 4.791230 41 H 4.046719 3.828658 2.726203 3.862673 3.817611 42 H 5.547967 6.138367 5.438428 6.176509 6.056796 43 H 5.013805 5.081043 4.701132 5.099703 5.346587 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177376 2.732848 4.178949 46 H 6.091054 4.227280 2.788534 2.170420 1.092464 47 H 6.849703 4.710597 3.515007 2.171285 1.092981 48 H 5.882897 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424894 23 C 6.327709 5.206822 4.270279 1.429011 2.800917 24 C 5.545463 4.944574 3.764667 2.452433 2.425319 25 C 4.161917 3.764109 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756190 10.290605 6.763101 27 C 4.872064 7.236187 6.550398 10.519818 7.365669 28 C 6.126853 8.529532 7.903411 11.853928 8.745429 29 C 6.579276 8.992559 8.553449 12.907456 9.546682 30 C 5.875430 8.224401 7.967952 12.731052 9.097489 31 C 4.534315 6.862765 6.616149 11.491818 7.770046 32 H 6.777146 7.955812 7.073288 8.927406 7.172791 33 H 5.731591 7.623507 7.225560 11.306801 8.092716 34 H 2.423631 4.173432 3.158320 7.100100 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829014 2.741458 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187453 5.883540 4.634031 2.675956 3.408612 40 H 3.784443 4.035255 2.687819 4.592466 2.152602 41 H 4.888079 7.130899 6.269364 9.753096 6.897772 42 H 7.643366 10.059191 9.629702 13.924450 10.616715 43 H 6.521784 8.787391 8.671919 13.627369 9.876297 44 H 3.380024 5.139821 5.009010 9.885453 6.130859 45 H 2.556540 3.927151 3.540185 8.132907 4.485793 46 H 2.766994 4.796207 4.187643 8.573817 5.083992 47 H 2.690436 4.482117 4.395358 9.435811 5.582032 48 H 3.436360 5.706862 5.403215 10.241550 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036469 9.077446 9.031274 7.922573 6.712399 27 C 8.698272 9.605496 9.359304 8.137015 7.052983 28 C 10.081524 10.988723 10.717732 9.473263 8.413856 29 C 10.846821 11.853700 11.708773 10.518613 9.377774 30 C 10.332345 11.439374 11.457457 10.361850 9.131782 31 C 8.978978 10.110005 10.189890 9.146957 7.885058 32 H 7.948447 8.400360 8.132937 7.369575 6.859089 33 H 9.105669 10.072779 10.137530 9.239079 8.180533 34 H 5.103334 5.998935 5.846433 4.729980 3.535834 35 H 6.804414 8.074363 8.403206 7.546283 6.171291 36 H 2.932194 4.252798 5.275702 5.288971 4.291937 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247785 9.040380 8.663091 7.389036 6.406329 42 H 11.923891 12.919667 12.745669 11.534804 10.415957 43 H 11.065108 12.224335 12.325168 11.275116 10.012332 44 H 7.095342 8.254079 8.567406 7.791206 6.554835 45 H 5.426131 6.526797 6.825767 6.107362 4.917501 46 H 6.440753 7.428330 7.307559 6.150630 4.920062 47 H 6.779493 7.936265 8.091759 7.127044 5.814698 48 H 7.831981 8.935014 8.935033 7.822227 6.540012 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627974 5.616672 6.436682 7.198438 7.207985 33 H 3.174171 3.707452 4.121327 4.109446 3.623710 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600775 10.033371 9.220645 37 H 8.340741 9.143961 10.514580 11.166450 10.527484 38 H 10.055764 10.629479 12.015071 12.850781 12.390345 39 H 8.144753 8.174171 9.455710 10.593241 10.578476 40 H 5.893515 6.117445 7.455319 8.467921 8.313857 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937643 4.995527 4.059897 45 H 3.463033 4.490934 5.717381 6.142523 5.438012 46 H 3.324187 3.653436 4.731990 5.436515 5.219839 47 H 4.007345 4.726430 5.637063 5.957006 5.402466 48 H 2.666408 3.192195 3.926365 4.232195 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472044 0.000000 33 H 3.117171 4.163172 0.000000 34 H 4.434974 5.040322 4.990452 0.000000 35 H 2.835357 7.123707 4.775677 3.474752 0.000000 36 H 7.860921 8.760487 8.544682 5.216188 5.207827 37 H 9.150397 8.403792 9.278458 5.631674 6.818142 38 H 11.044745 9.155399 10.910894 7.022415 8.942668 39 H 9.441238 7.423577 9.517846 5.019223 8.084089 40 H 7.126868 6.494811 7.597409 2.752256 5.630490 41 H 3.369651 5.280828 4.269637 3.172575 4.523807 42 H 3.390748 7.979693 4.876530 6.933496 6.066636 43 H 2.136503 7.996108 4.120423 6.556915 4.579106 44 H 2.813041 5.156232 2.674042 3.644859 2.556624 45 H 4.109388 4.602899 3.785351 2.558478 3.022905 46 H 4.246923 7.426669 6.270256 2.646014 3.063027 47 H 4.426128 8.601576 6.839902 3.874279 2.512201 48 H 3.062287 7.887489 5.749385 3.741838 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312231 0.000000 38 H 4.712222 2.456521 0.000000 39 H 6.302906 4.960175 4.306913 0.000000 40 H 4.764140 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804193 10.086088 7.324584 5.426030 42 H 11.096122 12.249501 13.922130 11.567822 9.485763 43 H 9.734635 11.177288 13.144217 11.543756 9.235812 44 H 6.030730 7.107282 9.061362 8.306331 6.113531 45 H 4.832535 5.528679 7.345077 6.678595 4.606686 46 H 5.807127 6.876375 8.453260 6.377320 4.041503 47 H 5.372226 6.965039 8.864991 7.545712 5.158369 48 H 6.703007 8.111958 9.924058 8.087235 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995942 4.538486 0.000000 45 H 4.566543 7.201887 6.089708 1.771813 0.000000 46 H 3.494522 6.390637 6.054388 4.766712 4.410452 47 H 4.896114 6.870053 5.981434 4.905119 4.824664 48 H 3.557314 5.128277 4.538818 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692944510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000016 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2296 2094. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000061 0.000000681 0.000000368 2 9 0.000000333 0.000001095 0.000000661 3 9 -0.000000421 0.000000339 -0.000000118 4 8 -0.000000098 -0.000000068 -0.000000118 5 7 0.000000597 -0.000000282 0.000000438 6 7 0.000000705 -0.000000514 0.000000179 7 7 0.000001220 -0.000000556 0.000000513 8 7 -0.000000128 0.000000068 -0.000000175 9 7 -0.000000417 -0.000002049 -0.000001146 10 6 0.000000933 -0.000000667 0.000000113 11 6 0.000000912 -0.000000139 0.000000498 12 6 0.000000519 0.000000218 0.000000354 13 6 -0.000000021 0.000000313 0.000000176 14 6 -0.000000186 0.000000629 0.000000167 15 6 -0.000000660 0.000000846 -0.000000019 16 6 -0.000000188 0.000000458 0.000000125 17 6 -0.000000105 0.000000286 0.000000087 18 6 -0.000000173 -0.000000040 -0.000000072 19 6 -0.000000411 -0.000001676 -0.000001006 20 6 -0.000000175 -0.000000489 -0.000000355 21 6 -0.000000066 -0.000000658 -0.000000270 22 6 -0.000000094 -0.000001073 -0.000000518 23 6 -0.000000253 -0.000001332 -0.000000724 24 6 -0.000000434 -0.000001135 -0.000000713 25 6 -0.000000395 -0.000000706 -0.000000586 26 6 -0.000000024 0.000000531 0.000000211 27 6 -0.000000201 0.000000332 0.000000027 28 6 -0.000000292 0.000000569 0.000000057 29 6 -0.000000092 0.000000894 0.000000340 30 6 0.000000086 0.000001085 0.000000559 31 6 0.000000094 0.000000925 0.000000441 32 1 0.000000975 -0.000001139 0.000000103 33 1 0.000000872 0.000000223 0.000000587 34 1 -0.000000165 -0.000000142 -0.000000147 35 1 -0.000000019 0.000000936 0.000000391 36 1 0.000000010 0.000000274 0.000000109 37 1 0.000000127 -0.000000486 -0.000000126 38 1 0.000000004 -0.000001182 -0.000000505 39 1 -0.000000611 -0.000001312 -0.000000955 40 1 -0.000000500 -0.000000600 -0.000000571 41 1 -0.000000327 0.000000048 -0.000000161 42 1 -0.000000148 0.000001047 0.000000370 43 1 0.000000206 0.000001387 0.000000724 44 1 0.000000642 0.000000466 0.000000610 45 1 0.000000530 0.000000047 0.000000326 46 1 -0.000000773 0.000000532 -0.000000234 47 1 -0.000000772 0.000001033 -0.000000025 48 1 -0.000000676 0.000000984 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002049 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000030 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 96 DE= 2.18D-11 DEPred=-8.49D-12 R=-2.57D+00 Trust test=-2.57D+00 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00191 0.00256 0.00307 0.00399 0.00499 Eigenvalues --- 0.00797 0.00943 0.01210 0.01427 0.01627 Eigenvalues --- 0.01798 0.01922 0.02041 0.02068 0.02082 Eigenvalues --- 0.02128 0.02141 0.02164 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02244 0.02253 0.02268 0.02299 0.02399 Eigenvalues --- 0.02485 0.02496 0.03112 0.04634 0.04639 Eigenvalues --- 0.04892 0.05108 0.05458 0.05540 0.05581 Eigenvalues --- 0.05754 0.06021 0.06567 0.06710 0.07144 Eigenvalues --- 0.07424 0.08538 0.08572 0.09875 0.12622 Eigenvalues --- 0.15052 0.15542 0.15816 0.15883 0.15955 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16019 0.16111 0.16193 0.16901 0.18471 Eigenvalues --- 0.18916 0.19303 0.20758 0.22006 0.22095 Eigenvalues --- 0.22303 0.22968 0.23006 0.23364 0.23857 Eigenvalues --- 0.23973 0.24560 0.24784 0.24846 0.24974 Eigenvalues --- 0.25076 0.25125 0.25817 0.26176 0.26578 Eigenvalues --- 0.27412 0.29341 0.29438 0.29495 0.31132 Eigenvalues --- 0.32460 0.33478 0.34433 0.34482 0.34520 Eigenvalues --- 0.34582 0.34688 0.34817 0.35304 0.35355 Eigenvalues --- 0.35415 0.35443 0.35475 0.35491 0.35613 Eigenvalues --- 0.35693 0.35963 0.36075 0.36382 0.36977 Eigenvalues --- 0.39717 0.40426 0.40999 0.41817 0.42338 Eigenvalues --- 0.42870 0.44222 0.45360 0.45708 0.46524 Eigenvalues --- 0.46713 0.46820 0.47511 0.47525 0.47901 Eigenvalues --- 0.48004 0.48397 0.49105 0.50813 0.51417 Eigenvalues --- 0.52273 0.53740 0.54094 0.56080 0.59241 Eigenvalues --- 0.63715 0.67580 1.26050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.65826231D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91271820D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 -0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 -0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11911 -0.00000 0.00000 -0.00000 -0.00000 2.11911 A80 2.08132 -0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08307 0.00000 0.00000 -0.00000 -0.00000 2.08307 A82 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14198 0.00000 0.00000 -0.00000 -0.00000 3.14198 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11675 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11245 0.00000 0.00000 -0.00000 -0.00000 -3.11245 D5 1.28153 0.00000 0.00000 -0.00000 -0.00000 1.28153 D6 -0.82131 -0.00000 0.00000 -0.00000 -0.00000 -0.82131 D7 -2.92051 0.00000 0.00000 -0.00000 -0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11642 -0.00000 0.00000 -0.00000 -0.00000 3.11642 D10 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 D11 -3.13235 -0.00000 0.00000 -0.00000 -0.00000 -3.13235 D12 -3.11433 0.00000 0.00000 0.00000 0.00000 -3.11433 D13 0.03879 0.00000 0.00000 0.00000 0.00000 0.03879 D14 -1.55500 -0.00000 0.00000 -0.00001 -0.00001 -1.55501 D15 2.58201 -0.00000 0.00000 -0.00001 -0.00001 2.58200 D16 0.54352 -0.00000 0.00000 -0.00001 -0.00001 0.54350 D17 1.55413 -0.00000 0.00000 -0.00001 -0.00001 1.55411 D18 -0.59205 -0.00000 0.00000 -0.00001 -0.00001 -0.59207 D19 -2.63055 -0.00000 0.00000 -0.00001 -0.00001 -2.63056 D20 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D21 3.13369 0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13485 0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00194 -0.00000 0.00000 0.00000 0.00000 0.00194 D25 3.13150 0.00000 0.00000 0.00000 0.00000 3.13150 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12396 D28 0.01391 0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14158 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0.00000 0.00000 0.00000 0.01324 D103 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000020 0.000004 NO Predicted change in Energy=-7.328364D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979385 6.699118 2 9 0 -1.993587 10.817064 2.790059 3 9 0 2.391071 9.345636 -0.041704 4 8 0 1.083792 8.428312 4.480284 5 7 0 1.110960 11.214344 5.090829 6 7 0 2.125212 10.941048 5.939623 7 7 0 2.681802 12.650503 4.565855 8 7 0 -0.489285 7.380114 6.492279 9 7 0 3.766241 4.199941 11.972470 10 6 0 3.039720 11.827057 5.584921 11 6 0 1.460335 12.231166 4.281557 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379586 15 6 0 -1.369614 7.119280 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277650 8.054227 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681996 11.262305 20 6 0 0.123672 6.433772 8.681939 21 6 0 -0.110554 6.363028 10.063670 22 6 0 0.820046 5.787203 10.912887 23 6 0 2.016356 5.273850 10.389999 24 6 0 2.265952 5.345826 9.012367 25 6 0 1.325539 5.921058 8.171991 26 6 0 0.071670 9.646019 2.730611 27 6 0 1.188203 9.284993 1.974453 28 6 0 1.302792 9.709720 0.659448 29 6 0 0.338849 10.493379 0.044091 30 6 0 -0.779693 10.860660 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997091 11.883994 6.085716 33 1 0 0.802747 12.631562 3.522649 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979287 4.143888 36 1 0 -2.733835 7.069991 8.960795 37 1 0 -1.020651 6.776438 10.485648 38 1 0 0.630869 5.739949 11.979858 39 1 0 3.190933 4.948822 8.607960 40 1 0 1.514058 5.969923 7.105434 41 1 0 1.960915 8.672302 2.421527 42 1 0 0.461928 10.806425 -0.986573 43 1 0 -1.566286 11.471870 0.357105 44 1 0 -0.941647 11.087925 4.835972 45 1 0 -0.251924 10.115142 6.146428 46 1 0 -0.489831 6.497034 3.635493 47 1 0 -2.264920 6.519246 3.637495 48 1 0 -1.371371 7.427253 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927244 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639108 4.246559 4.795710 0.000000 5 N 5.446914 3.884532 5.610138 2.852276 0.000000 6 N 5.938297 5.186486 6.196151 3.086757 1.350499 7 N 7.632947 5.326745 5.677699 4.515291 2.192189 8 N 2.556056 5.270862 7.406258 2.760691 4.384765 9 N 9.349248 12.699552 13.141904 9.011521 10.178868 10 C 7.218613 5.845128 6.183616 4.073984 2.083185 11 C 6.596214 4.019182 5.280449 3.826614 1.345701 12 C 4.088701 3.015432 5.833647 2.422627 1.446290 13 C 4.036804 2.886263 4.882651 1.404054 2.500586 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715550 3.808705 5.597529 2.963482 5.059244 16 C 1.737249 4.233738 7.162074 2.932752 4.268475 17 C 1.714649 6.346262 9.526209 4.977269 5.927367 18 C 2.543235 6.358898 8.775635 4.072377 5.347424 19 C 8.188895 11.583014 12.242482 7.976887 9.179127 20 C 3.982879 7.642662 9.472170 4.749097 6.060089 21 C 4.699297 8.734396 10.829251 6.071743 7.053830 22 C 6.073851 9.959737 11.624699 6.958692 7.964600 23 C 6.764699 10.225750 11.204476 6.763508 8.011892 24 C 6.297188 9.316396 9.899007 5.607048 7.152060 25 C 4.981853 7.997041 8.962582 4.469168 6.128497 26 C 5.267919 2.374904 3.627062 2.359779 3.018344 27 C 6.424960 3.624395 2.348501 2.650282 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931677 2.343710 3.610208 4.799895 4.715292 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006219 6.920110 6.824064 4.796505 3.125377 33 H 6.777330 3.413001 5.101441 4.320112 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249224 35 H 2.845766 2.292925 6.231497 3.357343 4.114237 36 H 2.448639 7.257169 10.606046 6.041051 6.850894 37 H 4.423486 8.746163 11.360712 6.574327 7.303619 38 H 6.770153 10.822073 12.673486 7.979727 8.812389 39 H 7.122453 9.755177 9.735936 5.795222 7.480191 40 H 4.926382 7.377047 7.952746 3.622184 5.632502 41 H 6.561039 4.513747 2.589579 2.251079 3.782800 42 H 8.877448 4.504732 2.597744 5.994052 6.125558 43 H 7.374030 2.555508 4.510054 5.769469 5.444458 44 H 4.150929 2.316398 6.159083 3.361913 2.072229 45 H 3.497182 3.845946 6.772780 2.721318 2.044502 46 H 4.208560 4.651741 5.471371 2.630550 5.189754 47 H 3.463571 4.388965 6.572917 3.945719 5.962608 48 H 4.611335 3.467616 4.882062 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452109 6.445455 0.000000 9 N 9.194060 11.289196 7.632529 0.000000 10 C 1.321798 1.358184 5.749128 9.975044 0.000000 11 C 2.203554 1.322366 5.676356 11.356405 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733515 15 C 5.743590 6.945538 3.172206 10.364955 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990987 17 C 6.038066 8.044179 2.306734 7.760541 7.353779 18 C 5.252273 7.378216 1.378668 6.862484 6.559763 19 C 8.260711 10.412933 6.486681 1.163207 9.126227 20 C 5.642871 7.882507 2.462903 5.393135 6.868943 21 C 6.554745 8.806564 3.732658 4.832391 7.735569 22 C 7.280037 9.531833 4.877857 3.510297 8.354281 23 C 7.206583 9.422233 5.089873 2.592218 8.190273 24 C 6.384988 8.561699 4.252117 3.510859 7.372411 25 C 5.551869 7.754295 2.871212 4.833520 6.671744 26 C 4.023915 4.382674 4.427092 11.345553 4.659757 27 C 4.398077 4.502540 5.182015 11.509317 4.788078 28 C 5.483866 5.080343 6.531502 12.822274 5.635629 29 C 6.176471 5.530729 7.208145 13.915481 6.306679 30 C 5.916762 5.429108 6.690576 13.790394 6.209232 31 C 4.909447 4.874154 5.366030 12.572103 5.435022 32 H 2.101052 2.151162 6.370070 9.682553 1.081941 33 H 3.232416 2.149299 6.169745 12.299350 3.147101 34 H 3.261640 5.056509 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908177 8.932342 3.350784 7.717407 8.207323 37 H 6.921472 9.124514 4.073545 5.635895 8.124807 38 H 8.109805 10.340673 5.835958 3.493170 9.151539 39 H 6.645491 8.712848 4.891961 3.494529 7.514768 40 H 5.142442 7.241771 2.525467 5.647407 6.240643 41 H 4.189415 4.576451 4.923845 10.699613 4.596016 42 H 7.124383 6.257629 8.281162 14.916465 7.132408 43 H 6.713676 6.094999 7.452702 14.704881 6.976497 44 H 3.262705 3.955250 4.086055 10.978986 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752447 46 H 5.647718 6.984984 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470413 10.546368 7.752711 48 H 6.086796 6.954801 4.179248 11.326967 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214494 4.789564 4.817749 3.915583 4.672554 18 C 6.680886 4.387789 4.270168 3.670775 4.346705 19 C 10.393929 8.972060 8.928114 8.919972 9.263387 20 C 7.399987 5.369006 5.282848 4.933551 5.478302 21 C 8.386631 6.411889 6.528379 6.146315 6.769076 22 C 9.268720 7.492011 7.594974 7.344615 7.885200 23 C 9.275046 7.683406 7.629074 7.543388 7.934278 24 C 8.392704 6.839683 6.597964 6.599050 6.872941 25 C 7.414251 5.641179 5.342741 5.237074 5.562511 26 C 3.319158 2.518453 1.525002 2.538018 2.997948 27 C 3.751896 3.587976 2.534604 3.622778 3.664326 28 C 4.416127 4.729767 3.809702 4.770120 4.655322 29 C 4.715267 5.090069 4.354538 5.125933 5.093478 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601235 4.874320 5.925274 34 H 4.413546 2.665744 1.923669 2.470586 3.066013 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131670 5.747488 5.877042 4.951741 5.671675 37 H 8.625549 6.564922 6.820718 6.312900 7.046795 38 H 10.103848 8.352777 8.556532 8.275336 8.863584 39 H 8.645535 7.296846 6.939098 7.074748 7.214823 40 H 6.868795 5.155102 4.627088 4.613640 4.791244 41 H 4.046703 3.828658 2.726203 3.862672 3.817609 42 H 5.547963 6.138367 5.438428 6.176509 6.056793 43 H 5.013810 5.081043 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732847 4.178949 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882891 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699282 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979266 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236187 6.550398 10.519815 7.365668 28 C 6.126852 8.529533 7.903410 11.853924 8.745428 29 C 6.579276 8.992561 8.553450 12.907453 9.546681 30 C 5.875431 8.224404 7.967954 12.731050 9.097490 31 C 4.534316 6.862769 6.616151 11.491816 7.770047 32 H 6.777139 7.955808 7.073276 8.927371 7.172773 33 H 5.731594 7.623522 7.225563 11.306786 8.092714 34 H 2.423631 4.173433 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741453 2.729871 4.583060 2.163391 38 H 6.866427 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675957 3.408612 40 H 3.784441 4.035260 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269363 9.753092 6.897770 42 H 7.643366 10.059193 9.629702 13.924447 10.616715 43 H 6.521786 8.787395 8.671921 13.627367 9.876298 44 H 3.380031 5.139836 5.009019 9.885452 6.130865 45 H 2.556541 3.927160 3.540191 8.132906 4.485797 46 H 2.766994 4.796203 4.187644 8.573824 5.083995 47 H 2.690435 4.482110 4.395357 9.435818 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036479 9.077454 9.031273 7.922562 6.712387 27 C 8.698281 9.605503 9.359302 8.137003 7.052971 28 C 10.081532 10.988730 10.717730 9.473251 8.413844 29 C 10.846830 11.853707 11.708771 10.518602 9.377762 30 C 10.332355 11.439382 11.457455 10.361840 9.131772 31 C 8.978988 10.110013 10.189889 9.146947 7.885048 32 H 7.948455 8.400361 8.132907 7.369516 6.859034 33 H 9.105690 10.072793 10.137518 9.239043 8.180499 34 H 5.103342 5.998942 5.846432 4.729969 3.535820 35 H 6.804417 8.074366 8.403206 7.546280 6.171288 36 H 2.932190 4.252797 5.275705 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247793 9.040386 8.663088 7.389022 6.406315 42 H 11.923900 12.919674 12.745667 11.534793 10.415946 43 H 11.065118 12.224343 12.325167 11.275106 10.012323 44 H 7.095365 8.254097 8.567408 7.791192 6.554820 45 H 5.426153 6.526814 6.825767 6.107346 4.917483 46 H 6.440751 7.428331 7.307565 6.150641 4.920074 47 H 6.779486 7.936260 8.091764 7.127058 5.814712 48 H 7.831980 8.935015 8.935038 7.822235 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627983 5.616685 6.436699 7.198456 7.208000 33 H 3.174156 3.707428 4.121302 4.109427 3.623702 34 H 3.195862 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302190 8.312496 9.600775 10.033373 9.220648 37 H 8.340760 9.143978 10.514596 11.166468 10.527503 38 H 10.055777 10.629491 12.015083 12.850793 12.390359 39 H 8.144734 8.174150 9.455689 10.593222 10.578457 40 H 5.893492 6.117421 7.455297 8.467900 8.313838 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745624 3.996888 4.937642 4.995525 4.059895 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324184 3.653432 4.731986 5.436511 5.219836 47 H 4.007344 4.726428 5.637061 5.957004 5.402465 48 H 2.666407 3.192194 3.926363 4.232193 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117165 4.163172 0.000000 34 H 4.434974 5.040314 4.990437 0.000000 35 H 2.835358 7.123707 4.775681 3.474752 0.000000 36 H 7.860925 8.760484 8.544701 5.216190 5.207826 37 H 9.150417 8.403825 9.278503 5.631690 6.818149 38 H 11.044759 9.155416 10.910923 7.022426 8.942672 39 H 9.441220 7.423491 9.517790 5.019205 8.084084 40 H 7.126848 6.494730 7.597352 2.752226 5.630485 41 H 3.369651 5.280839 4.269610 3.172574 4.523807 42 H 3.390748 7.979712 4.876512 6.933496 6.066637 43 H 2.136503 7.996124 4.120422 6.556915 4.579108 44 H 2.813039 5.156231 2.674050 3.644860 2.556627 45 H 4.109387 4.602896 3.785355 2.558480 3.022901 46 H 4.246920 7.426668 6.270241 2.646018 3.063027 47 H 4.426127 8.601575 6.839896 3.874281 2.512202 48 H 3.062285 7.887494 5.749373 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312218 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764149 4.301287 4.959125 2.472274 0.000000 41 H 8.207929 8.804209 10.086099 7.324561 5.426004 42 H 11.096124 12.249518 13.922142 11.567802 9.485743 43 H 9.734639 11.177307 13.144231 11.543739 9.235794 44 H 6.030746 7.107321 9.061388 8.306305 6.113501 45 H 4.832545 5.528718 7.345103 6.678568 4.606651 46 H 5.807122 6.876370 8.453258 6.377335 4.041523 47 H 5.372218 6.965024 8.864982 7.545733 5.158394 48 H 6.703003 8.111955 9.924057 8.087245 5.702679 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482148 5.995940 4.538484 0.000000 45 H 4.566545 7.201886 6.089707 1.771813 0.000000 46 H 3.494518 6.390633 6.054385 4.766714 4.410454 47 H 4.896112 6.870051 5.981433 4.905122 4.824663 48 H 3.557313 5.128274 4.538815 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695021244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000014 -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 579. 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 3.77D-15 for 579. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1618 1399. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000029 0.000000721 0.000000293 2 9 0.000000303 0.000001093 0.000000669 3 9 -0.000000449 0.000000362 -0.000000117 4 8 -0.000000145 -0.000000034 -0.000000187 5 7 0.000000721 -0.000000028 0.000000238 6 7 0.000000854 -0.000000673 0.000000297 7 7 0.000000863 -0.000000532 0.000000336 8 7 -0.000000241 0.000000066 -0.000000097 9 7 -0.000000387 -0.000002072 -0.000001118 10 6 0.000000921 -0.000000821 0.000000256 11 6 0.000000930 -0.000000026 0.000000489 12 6 0.000000464 0.000000089 0.000000363 13 6 0.000000086 0.000000385 0.000000141 14 6 -0.000000181 0.000000620 0.000000200 15 6 -0.000000620 0.000000795 -0.000000022 16 6 -0.000000100 0.000000452 0.000000076 17 6 -0.000000014 0.000000297 0.000000054 18 6 -0.000000131 -0.000000106 -0.000000007 19 6 -0.000000526 -0.000001614 -0.000001112 20 6 -0.000000191 -0.000000469 -0.000000307 21 6 -0.000000028 -0.000000645 -0.000000324 22 6 0.000000057 -0.000001099 -0.000000581 23 6 -0.000000297 -0.000001313 -0.000000685 24 6 -0.000000506 -0.000001144 -0.000000671 25 6 -0.000000349 -0.000000774 -0.000000525 26 6 -0.000000001 0.000000527 0.000000229 27 6 -0.000000198 0.000000353 0.000000004 28 6 -0.000000255 0.000000513 0.000000129 29 6 -0.000000100 0.000000918 0.000000313 30 6 0.000000095 0.000001098 0.000000495 31 6 0.000000114 0.000000912 0.000000497 32 1 0.000001030 -0.000001125 0.000000126 33 1 0.000000935 0.000000172 0.000000679 34 1 -0.000000194 -0.000000153 -0.000000087 35 1 -0.000000039 0.000000945 0.000000380 36 1 0.000000042 0.000000258 0.000000152 37 1 0.000000116 -0.000000431 -0.000000129 38 1 0.000000017 -0.000001154 -0.000000523 39 1 -0.000000646 -0.000001336 -0.000000950 40 1 -0.000000534 -0.000000619 -0.000000592 41 1 -0.000000335 0.000000068 -0.000000180 42 1 -0.000000146 0.000001044 0.000000371 43 1 0.000000193 0.000001388 0.000000728 44 1 0.000000640 0.000000465 0.000000554 45 1 0.000000526 0.000000061 0.000000377 46 1 -0.000000796 0.000000543 -0.000000245 47 1 -0.000000788 0.000001028 -0.000000020 48 1 -0.000000678 0.000000995 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000041 Search for a local minimum. Step number 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= -4.00D-11 DEPred=-7.33D-12 R= 5.46D+00 Trust test= 5.46D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00190 0.00267 0.00303 0.00396 0.00472 Eigenvalues --- 0.00803 0.00948 0.01228 0.01423 0.01628 Eigenvalues --- 0.01798 0.01922 0.02042 0.02068 0.02083 Eigenvalues --- 0.02128 0.02142 0.02164 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02233 Eigenvalues --- 0.02245 0.02254 0.02268 0.02299 0.02402 Eigenvalues --- 0.02485 0.02496 0.03117 0.04637 0.04640 Eigenvalues --- 0.04922 0.05109 0.05451 0.05539 0.05583 Eigenvalues --- 0.05725 0.06039 0.06595 0.06710 0.07142 Eigenvalues --- 0.07423 0.08542 0.08568 0.09889 0.12620 Eigenvalues --- 0.15056 0.15552 0.15820 0.15880 0.15956 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16019 0.16112 0.16189 0.16896 0.18517 Eigenvalues --- 0.18944 0.19299 0.20792 0.22011 0.22145 Eigenvalues --- 0.22352 0.22969 0.23046 0.23353 0.23853 Eigenvalues --- 0.23973 0.24565 0.24790 0.24848 0.24974 Eigenvalues --- 0.25077 0.25123 0.25813 0.26181 0.26573 Eigenvalues --- 0.27417 0.29341 0.29424 0.29497 0.31127 Eigenvalues --- 0.32474 0.33473 0.34442 0.34490 0.34522 Eigenvalues --- 0.34596 0.34688 0.34818 0.35308 0.35360 Eigenvalues --- 0.35415 0.35443 0.35474 0.35491 0.35619 Eigenvalues --- 0.35695 0.35962 0.36069 0.36384 0.36978 Eigenvalues --- 0.39724 0.40439 0.40951 0.41803 0.42344 Eigenvalues --- 0.42885 0.44247 0.45360 0.45823 0.46541 Eigenvalues --- 0.46734 0.46824 0.47499 0.47530 0.47908 Eigenvalues --- 0.48011 0.48389 0.49130 0.50817 0.51463 Eigenvalues --- 0.52330 0.53751 0.54103 0.56069 0.59253 Eigenvalues --- 0.63696 0.67607 1.26050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.23975918D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89779273D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 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D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000029 0.000004 NO Predicted change in Energy=-1.434615D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965468 7.979393 6.699119 2 9 0 -1.993587 10.817055 2.790057 3 9 0 2.391084 9.345651 -0.041698 4 8 0 1.083798 8.428312 4.480286 5 7 0 1.110950 11.214351 5.090828 6 7 0 2.125214 10.941054 5.939607 7 7 0 2.681769 12.650537 4.565859 8 7 0 -0.489282 7.380106 6.492276 9 7 0 3.766229 4.199917 11.972468 10 6 0 3.039708 11.827080 5.584909 11 6 0 1.460304 12.231190 4.281568 12 6 0 -0.109734 10.439016 5.114066 13 6 0 -0.053225 9.196319 4.182439 14 6 0 -1.352496 8.344416 4.379582 15 6 0 -1.369600 7.119271 3.455853 16 6 0 -1.475246 7.895610 5.810156 17 6 0 -2.183634 7.277660 8.054230 18 6 0 -0.864001 7.030442 7.772138 19 6 0 2.981159 4.681977 11.262303 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110532 6.363070 10.063676 22 6 0 0.820064 5.787240 10.912892 23 6 0 2.016350 5.273837 10.389998 24 6 0 2.265926 5.345769 9.012360 25 6 0 1.325516 5.921006 8.171984 26 6 0 0.071676 9.646019 2.730612 27 6 0 1.188211 9.284999 1.974456 28 6 0 1.302802 9.709728 0.659453 29 6 0 0.338856 10.493384 0.044094 30 6 0 -0.779688 10.860658 0.785680 31 6 0 -0.892153 10.436131 2.099933 32 1 0 3.997083 11.884021 6.085695 33 1 0 0.802703 12.631589 3.522673 34 1 0 0.898811 7.980883 5.329979 35 1 0 -2.210898 8.979276 4.143882 36 1 0 -2.733828 7.070006 8.960799 37 1 0 -1.020609 6.776521 10.485657 38 1 0 0.630905 5.740021 11.979867 39 1 0 3.190888 4.948726 8.607949 40 1 0 1.514019 5.969838 7.105423 41 1 0 1.960926 8.672311 2.421531 42 1 0 0.461936 10.806431 -0.986570 43 1 0 -1.566284 11.471865 0.357105 44 1 0 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6.346255 9.526210 4.977267 5.927358 18 C 2.543235 6.358894 8.775636 4.072376 5.347424 19 C 8.188894 11.583015 12.242487 7.976890 9.179145 20 C 3.982879 7.642660 9.472172 4.749098 6.060095 21 C 4.699298 8.734381 10.829240 6.071729 7.053804 22 C 6.073852 9.959725 11.624691 6.958681 7.964583 23 C 6.764698 10.225750 11.204480 6.763510 8.011907 24 C 6.297185 9.316409 9.899024 5.607066 7.152107 25 C 4.981850 7.997054 8.962599 4.469188 6.128544 26 C 5.267914 2.374904 3.627062 2.359779 3.018340 27 C 6.424958 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035933 4.683779 29 C 7.843982 3.617370 2.352932 4.949672 5.156108 30 C 6.931671 2.343710 3.610207 4.799895 4.715285 31 C 5.611302 1.354449 4.068829 3.688062 3.682866 32 H 8.006217 6.920099 6.824038 4.796508 3.125377 33 H 6.777303 3.412989 5.101479 4.320136 2.136046 34 H 4.099658 4.781322 5.739720 0.977953 3.249233 35 H 2.845765 2.292923 6.231496 3.357343 4.114237 36 H 2.448641 7.257161 10.606047 6.041048 6.850882 37 H 4.423488 8.746134 11.360690 6.574300 7.303565 38 H 6.770154 10.822053 12.673469 7.979708 8.812354 39 H 7.122450 9.755200 9.735965 5.795253 7.480263 40 H 4.926377 7.377072 7.952778 3.622227 5.632581 41 H 6.561040 4.513747 2.589579 2.251080 3.782800 42 H 8.877446 4.504732 2.597744 5.994053 6.125552 43 H 7.374023 2.555508 4.510054 5.769469 5.444450 44 H 4.150905 2.316399 6.159086 3.361913 2.072228 45 H 3.497169 3.845950 6.772777 2.721315 2.044503 46 H 4.208568 4.651745 5.471379 2.630549 5.189757 47 H 3.463585 4.388965 6.572920 3.945718 5.962609 48 H 4.611343 3.467620 4.882064 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452122 6.445471 0.000000 9 N 9.194089 11.289237 7.632528 0.000000 10 C 1.321798 1.358184 5.749144 9.975086 0.000000 11 C 2.203554 1.322365 5.676366 11.356433 2.087228 12 C 2.434862 3.603310 3.376455 10.049235 3.473816 13 C 3.298082 4.422536 2.970543 10.011834 4.295819 14 C 4.612015 5.903615 2.477601 10.051375 5.733517 15 C 5.743587 6.945546 3.172202 10.364946 6.792521 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038067 8.044170 2.306734 7.760539 7.353779 18 C 5.252281 7.378222 1.378667 6.862483 6.559774 19 C 8.260738 10.412970 6.486680 1.163207 9.126266 20 C 5.642886 7.882522 2.462903 5.393134 6.868962 21 C 6.554727 8.806541 3.732654 4.832390 7.735551 22 C 7.280026 9.531821 4.877853 3.510297 8.354273 23 C 7.206607 9.422265 5.089872 2.592217 8.190307 24 C 6.385047 8.561771 4.252119 3.510859 7.372485 25 C 5.551928 7.754362 2.871216 4.833519 6.671814 26 C 4.023902 4.382676 4.427093 11.345556 4.659748 27 C 4.398059 4.502547 5.182017 11.509321 4.788067 28 C 5.483845 5.080346 6.531503 12.822278 5.635613 29 C 6.176452 5.530724 7.208146 13.915484 6.306661 30 C 5.916746 5.429098 6.690577 13.790397 6.209215 31 C 4.909435 4.874146 5.366030 12.572106 5.435009 32 H 2.101052 2.151162 6.370089 9.682605 1.081941 33 H 3.232416 2.149299 6.169753 12.299375 3.147101 34 H 3.261645 5.056529 1.907530 8.163360 4.409270 35 H 5.086755 6.131428 3.322087 10.947835 6.144543 36 H 6.908177 8.932329 3.350784 7.717403 8.207319 37 H 6.921424 9.124454 4.073538 5.635896 8.124755 38 H 8.109775 10.340637 5.835953 3.493170 9.151508 39 H 6.645578 8.712955 4.891966 3.494528 7.514877 40 H 5.142536 7.241875 2.525474 5.647407 6.240750 41 H 4.189397 4.576466 4.923848 10.699618 4.596009 42 H 7.124363 6.257623 8.281163 14.916469 7.132388 43 H 6.713662 6.094984 7.452702 14.704883 6.976480 44 H 3.262708 3.955245 4.086051 10.978989 4.118073 45 H 2.525014 4.187243 2.767009 9.223777 3.752450 46 H 5.647715 6.984998 2.990154 9.638244 6.683352 47 H 6.642694 7.932485 3.470409 10.546358 7.752714 48 H 6.086788 6.954806 4.179244 11.326957 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392792 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901006 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969525 2.522588 1.504339 2.481252 17 C 7.214480 4.789550 4.817744 3.915583 4.672559 18 C 6.680887 4.387783 4.270166 3.670775 4.346704 19 C 10.393954 8.972064 8.928116 8.919971 9.263378 20 C 7.399995 5.369003 5.282847 4.933550 5.478299 21 C 8.386604 6.411861 6.528363 6.146310 6.769078 22 C 9.268703 7.491991 7.594963 7.344611 7.885200 23 C 9.275067 7.683408 7.629076 7.543386 7.934271 24 C 8.392761 6.839709 6.597979 6.599052 6.872927 25 C 7.414305 5.641207 5.342759 5.237077 5.562498 26 C 3.319165 2.518453 1.525002 2.538019 2.997950 27 C 3.751912 3.587975 2.534604 3.622779 3.664329 28 C 4.416140 4.729767 3.809702 4.770121 4.655325 29 C 4.715272 5.090069 4.354538 5.125933 5.093481 30 C 4.372316 4.400175 3.851719 4.424445 4.634198 31 C 3.676387 3.114031 2.564716 3.127938 3.614974 32 H 3.132196 4.460723 5.220261 6.637592 7.643311 33 H 1.081055 2.858750 3.601248 4.874324 5.925286 34 H 4.413564 2.665745 1.923670 2.470586 3.066009 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131652 5.747473 5.877037 4.951741 5.671682 37 H 8.625489 6.564872 6.820690 6.312891 7.046802 38 H 10.103811 8.352743 8.556513 8.275330 8.863587 39 H 8.645622 7.296890 6.939125 7.074753 7.214805 40 H 6.868884 5.155155 4.627123 4.613646 4.791223 41 H 4.046724 3.828658 2.726203 3.862674 3.817611 42 H 5.547968 6.138367 5.438428 6.176510 6.056797 43 H 5.013802 5.081043 4.701132 5.099703 5.346588 44 H 2.717326 1.091099 2.189647 2.811381 4.223506 45 H 3.299563 1.091280 2.177376 2.732849 4.178949 46 H 6.091058 4.227280 2.788535 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882899 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433011 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699280 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722663 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452351 2.424894 23 C 6.327708 5.206821 4.270278 1.429010 2.800917 24 C 5.545464 4.944573 3.764667 2.452432 2.425318 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290605 6.763101 27 C 4.872064 7.236187 6.550398 10.519818 7.365669 28 C 6.126853 8.529532 7.903410 11.853928 8.745429 29 C 6.579276 8.992558 8.553449 12.907456 9.546682 30 C 5.875429 8.224400 7.967951 12.731053 9.097489 31 C 4.534314 6.862763 6.616149 11.491818 7.770046 32 H 6.777148 7.955813 7.073291 8.927420 7.172798 33 H 5.731590 7.623501 7.225559 11.306807 8.092717 34 H 2.423631 4.173431 3.158319 7.100101 3.772272 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607623 2.940727 37 H 4.829012 2.741460 2.729870 4.583061 2.163391 38 H 6.866423 5.069180 4.648109 2.675454 3.408064 39 H 6.187453 5.883538 4.634031 2.675956 3.408612 40 H 3.784444 4.035253 2.687818 4.592466 2.152602 41 H 4.888080 7.130899 6.269365 9.753097 6.897773 42 H 7.643366 10.059191 9.629702 13.924450 10.616715 43 H 6.521784 8.787390 8.671918 13.627369 9.876297 44 H 3.380022 5.139815 5.009007 9.885454 6.130858 45 H 2.556540 3.927146 3.540183 8.132907 4.485792 46 H 2.766994 4.796208 4.187643 8.573813 5.083990 47 H 2.690437 4.482120 4.395359 9.435808 5.582031 48 H 3.436360 5.706864 5.403215 10.241547 6.526202 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036465 9.077443 9.031275 7.922578 6.712403 27 C 8.698268 9.605493 9.359304 8.137020 7.052989 28 C 10.081520 10.988720 10.717733 9.473268 8.413861 29 C 10.846817 11.853696 11.708773 10.518618 9.377778 30 C 10.332341 11.439371 11.457457 10.361854 9.131786 31 C 8.978973 10.110002 10.189890 9.146961 7.885063 32 H 7.948442 8.400358 8.132949 7.369600 6.859112 33 H 9.105660 10.072773 10.137535 9.239094 8.180547 34 H 5.103330 5.998932 5.846434 4.729985 3.535839 35 H 6.804413 8.074362 8.403206 7.546284 6.171292 36 H 2.932197 4.252800 5.275702 5.288969 4.291935 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084641 2.159739 3.410987 3.874948 39 H 3.875421 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247782 9.040377 8.663092 7.389041 6.406335 42 H 11.923888 12.919664 12.745669 11.534808 10.415961 43 H 11.065104 12.224331 12.325168 11.275120 10.012336 44 H 7.095334 8.254072 8.567407 7.791212 6.554842 45 H 5.426122 6.526790 6.825767 6.107370 4.917509 46 H 6.440753 7.428330 7.307555 6.150624 4.920056 47 H 6.779496 7.936266 8.091756 7.127038 5.814691 48 H 7.831981 8.935014 8.935030 7.822223 6.540008 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627971 5.616668 6.436676 7.198433 7.207980 33 H 3.174176 3.707460 4.121335 4.109451 3.623712 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766228 4.043986 5.002089 5.059844 4.106760 36 H 7.302186 8.312495 9.600774 10.033370 9.220644 37 H 8.340733 9.143954 10.514572 11.166443 10.527476 38 H 10.055758 10.629474 12.015066 12.850775 12.390340 39 H 8.144761 8.174179 9.455718 10.593249 10.578483 40 H 5.893524 6.117455 7.455328 8.467929 8.313865 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996891 4.937644 4.995529 4.059898 45 H 3.463033 4.490933 5.717381 6.142523 5.438013 46 H 3.324189 3.653438 4.731993 5.436517 5.219841 47 H 4.007345 4.726430 5.637064 5.957006 5.402466 48 H 2.666409 3.192196 3.926365 4.232197 3.842986 31 32 33 34 35 31 C 0.000000 32 H 6.472041 0.000000 33 H 3.117172 4.163172 0.000000 34 H 4.434974 5.040326 4.990457 0.000000 35 H 2.835356 7.123708 4.775676 3.474752 0.000000 36 H 7.860919 8.760487 8.544675 5.216188 5.207827 37 H 9.150389 8.403776 9.278439 5.631667 6.818140 38 H 11.044739 9.155390 10.910883 7.022411 8.942667 39 H 9.441245 7.423614 9.517870 5.019231 8.084091 40 H 7.126877 6.494845 7.597434 2.752269 5.630493 41 H 3.369651 5.280825 4.269646 3.172575 4.523807 42 H 3.390748 7.979686 4.876535 6.933496 6.066636 43 H 2.136503 7.996103 4.120422 6.556915 4.579106 44 H 2.813042 5.156232 2.674039 3.644859 2.556623 45 H 4.109389 4.602900 3.785350 2.558478 3.022907 46 H 4.246924 7.426670 6.270261 2.646012 3.063027 47 H 4.426128 8.601577 6.839903 3.874278 2.512201 48 H 3.062289 7.887488 5.749388 3.741836 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312237 0.000000 38 H 4.712224 2.456521 0.000000 39 H 6.302903 4.960175 4.306913 0.000000 40 H 4.764136 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804186 10.086083 7.324592 5.426041 42 H 11.096122 12.249494 13.922124 11.567829 9.485771 43 H 9.734633 11.177280 13.144211 11.543763 9.235820 44 H 6.030724 7.107266 9.061351 8.306343 6.113545 45 H 4.832530 5.528663 7.345066 6.678608 4.606702 46 H 5.807129 6.876377 8.453260 6.377312 4.041494 47 H 5.372230 6.965045 8.864995 7.545703 5.158358 48 H 6.703010 8.111959 9.924058 8.087229 5.702662 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538487 0.000000 45 H 4.566542 7.201887 6.089709 1.771813 0.000000 46 H 3.494524 6.390640 6.054390 4.766712 4.410452 47 H 4.896115 6.870054 5.981434 4.905118 4.824664 48 H 3.557314 5.128278 4.538820 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722071 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692309489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000020 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2758. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3110 758. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000036 0.000000675 0.000000392 2 9 0.000000359 0.000001082 0.000000644 3 9 -0.000000395 0.000000329 -0.000000137 4 8 -0.000000095 -0.000000072 -0.000000153 5 7 0.000000688 -0.000000247 0.000000489 6 7 0.000000621 -0.000000484 0.000000137 7 7 0.000001266 -0.000000475 0.000000413 8 7 -0.000000155 0.000000069 -0.000000149 9 7 -0.000000440 -0.000002042 -0.000001166 10 6 0.000000887 -0.000000769 0.000000181 11 6 0.000000786 -0.000000241 0.000000529 12 6 0.000000604 0.000000227 0.000000331 13 6 -0.000000016 0.000000377 0.000000179 14 6 -0.000000186 0.000000567 0.000000149 15 6 -0.000000669 0.000000865 -0.000000016 16 6 -0.000000167 0.000000450 0.000000179 17 6 -0.000000069 0.000000306 0.000000053 18 6 -0.000000140 -0.000000053 -0.000000088 19 6 -0.000000273 -0.000001746 -0.000000886 20 6 -0.000000189 -0.000000472 -0.000000404 21 6 -0.000000072 -0.000000652 -0.000000289 22 6 -0.000000175 -0.000001034 -0.000000495 23 6 -0.000000282 -0.000001320 -0.000000741 24 6 -0.000000444 -0.000001112 -0.000000816 25 6 -0.000000414 -0.000000692 -0.000000592 26 6 -0.000000010 0.000000514 0.000000208 27 6 -0.000000199 0.000000321 0.000000045 28 6 -0.000000330 0.000000585 0.000000063 29 6 -0.000000078 0.000000890 0.000000326 30 6 0.000000074 0.000001081 0.000000596 31 6 0.000000063 0.000000947 0.000000429 32 1 0.000001011 -0.000001126 0.000000116 33 1 0.000000893 0.000000244 0.000000591 34 1 -0.000000176 -0.000000151 -0.000000109 35 1 -0.000000018 0.000000951 0.000000391 36 1 -0.000000006 0.000000267 0.000000116 37 1 0.000000123 -0.000000502 -0.000000123 38 1 0.000000000 -0.000001193 -0.000000495 39 1 -0.000000597 -0.000001311 -0.000000953 40 1 -0.000000492 -0.000000599 -0.000000552 41 1 -0.000000336 0.000000050 -0.000000157 42 1 -0.000000149 0.000001048 0.000000368 43 1 0.000000207 0.000001388 0.000000720 44 1 0.000000646 0.000000461 0.000000623 45 1 0.000000524 0.000000058 0.000000309 46 1 -0.000000771 0.000000538 -0.000000232 47 1 -0.000000772 0.000001025 -0.000000030 48 1 -0.000000677 0.000000979 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000605 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 0.000000040 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= 3.32D-11 DEPred=-1.43D-11 R=-2.31D+00 Trust test=-2.31D+00 RLast= 9.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00191 0.00256 0.00307 0.00399 0.00501 Eigenvalues --- 0.00797 0.00943 0.01208 0.01429 0.01626 Eigenvalues --- 0.01798 0.01922 0.02041 0.02068 0.02082 Eigenvalues --- 0.02128 0.02141 0.02164 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02245 0.02253 0.02268 0.02299 0.02399 Eigenvalues --- 0.02485 0.02496 0.03112 0.04632 0.04639 Eigenvalues --- 0.04891 0.05108 0.05458 0.05540 0.05581 Eigenvalues --- 0.05755 0.06024 0.06567 0.06709 0.07146 Eigenvalues --- 0.07424 0.08536 0.08573 0.09873 0.12621 Eigenvalues --- 0.15044 0.15539 0.15808 0.15882 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16016 Eigenvalues --- 0.16019 0.16113 0.16193 0.16905 0.18480 Eigenvalues --- 0.18914 0.19304 0.20736 0.22006 0.22085 Eigenvalues --- 0.22311 0.22969 0.23008 0.23364 0.23856 Eigenvalues --- 0.23974 0.24556 0.24785 0.24845 0.24976 Eigenvalues --- 0.25075 0.25126 0.25817 0.26180 0.26576 Eigenvalues --- 0.27412 0.29344 0.29444 0.29497 0.31135 Eigenvalues --- 0.32448 0.33483 0.34432 0.34481 0.34520 Eigenvalues --- 0.34582 0.34688 0.34816 0.35304 0.35355 Eigenvalues --- 0.35415 0.35441 0.35474 0.35491 0.35613 Eigenvalues --- 0.35692 0.35963 0.36074 0.36376 0.36982 Eigenvalues --- 0.39718 0.40425 0.40976 0.41808 0.42337 Eigenvalues --- 0.42865 0.44224 0.45360 0.45688 0.46530 Eigenvalues --- 0.46719 0.46820 0.47514 0.47526 0.47900 Eigenvalues --- 0.48006 0.48406 0.49091 0.50795 0.51404 Eigenvalues --- 0.52270 0.53735 0.54094 0.56084 0.59244 Eigenvalues --- 0.63732 0.67574 1.26023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-3.54723276D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91371605D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01324 D103 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 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=-1.604156D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979385 6.699118 2 9 0 -1.993587 10.817064 2.790059 3 9 0 2.391070 9.345635 -0.041704 4 8 0 1.083792 8.428313 4.480284 5 7 0 1.110961 11.214344 5.090829 6 7 0 2.125212 10.941048 5.939624 7 7 0 2.681804 12.650501 4.565855 8 7 0 -0.489285 7.380115 6.492279 9 7 0 3.766242 4.199942 11.972470 10 6 0 3.039720 11.827056 5.584923 11 6 0 1.460337 12.231165 4.281556 12 6 0 -0.109731 10.439021 5.114064 13 6 0 -0.053230 9.196322 4.182438 14 6 0 -1.352503 8.344424 4.379586 15 6 0 -1.369614 7.119280 3.455854 16 6 0 -1.475251 7.895616 5.810159 17 6 0 -2.183639 7.277650 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681996 11.262305 20 6 0 0.123672 6.433772 8.681939 21 6 0 -0.110554 6.363026 10.063670 22 6 0 0.820045 5.787201 10.912887 23 6 0 2.016357 5.273850 10.389999 24 6 0 2.265953 5.345828 9.012367 25 6 0 1.325540 5.921060 8.171991 26 6 0 0.071670 9.646019 2.730611 27 6 0 1.188202 9.284992 1.974452 28 6 0 1.302792 9.709720 0.659448 29 6 0 0.338848 10.493379 0.044091 30 6 0 -0.779693 10.860660 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883994 6.085719 33 1 0 0.802749 12.631561 3.522648 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210903 8.979288 4.143889 36 1 0 -2.733835 7.069991 8.960795 37 1 0 -1.020652 6.776435 10.485648 38 1 0 0.630868 5.739946 11.979857 39 1 0 3.190934 4.948825 8.607960 40 1 0 1.514060 5.969926 7.105434 41 1 0 1.960915 8.672301 2.421527 42 1 0 0.461927 10.806424 -0.986573 43 1 0 -1.566286 11.471870 0.357104 44 1 0 -0.941647 11.087926 4.835971 45 1 0 -0.251924 10.115143 6.146428 46 1 0 -0.489831 6.497034 3.635493 47 1 0 -2.264920 6.519246 3.637495 48 1 0 -1.371372 7.427253 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927244 0.000000 3 F 8.717677 5.423025 0.000000 4 O 4.639108 4.246559 4.795710 0.000000 5 N 5.446914 3.884533 5.610139 2.852275 0.000000 6 N 5.938296 5.186486 6.196153 3.086757 1.350499 7 N 7.632947 5.326746 5.677700 4.515290 2.192189 8 N 2.556056 5.270862 7.406258 2.760691 4.384765 9 N 9.349247 12.699552 13.141904 9.011520 10.178867 10 C 7.218613 5.845129 6.183618 4.073983 2.083185 11 C 6.596214 4.019183 5.280448 3.826613 1.345701 12 C 4.088701 3.015432 5.833648 2.422627 1.446290 13 C 4.036804 2.886263 4.882651 1.404054 2.500586 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715550 3.808705 5.597528 2.963482 5.059244 16 C 1.737248 4.233739 7.162074 2.932752 4.268475 17 C 1.714648 6.346263 9.526208 4.977269 5.927367 18 C 2.543235 6.358898 8.775635 4.072377 5.347424 19 C 8.188895 11.583014 12.242482 7.976887 9.179126 20 C 3.982879 7.642663 9.472170 4.749097 6.060088 21 C 4.699297 8.734397 10.829251 6.071743 7.053831 22 C 6.073851 9.959738 11.624699 6.958693 7.964600 23 C 6.764699 10.225750 11.204476 6.763508 8.011892 24 C 6.297188 9.316395 9.899006 5.607048 7.152058 25 C 4.981853 7.997041 8.962581 4.469167 6.128496 26 C 5.267919 2.374904 3.627062 2.359779 3.018344 27 C 6.424960 3.624395 2.348501 2.650282 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931677 2.343710 3.610208 4.799895 4.715292 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006219 6.920110 6.824066 4.796505 3.125377 33 H 6.777331 3.413002 5.101438 4.320110 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249223 35 H 2.845766 2.292925 6.231497 3.357343 4.114238 36 H 2.448639 7.257169 10.606046 6.041051 6.850894 37 H 4.423486 8.746164 11.360713 6.574327 7.303621 38 H 6.770152 10.822074 12.673486 7.979727 8.812390 39 H 7.122453 9.755176 9.735935 5.795221 7.480189 40 H 4.926383 7.377046 7.952745 3.622183 5.632499 41 H 6.561039 4.513746 2.589579 2.251079 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125559 43 H 7.374030 2.555509 4.510054 5.769469 5.444458 44 H 4.150930 2.316398 6.159083 3.361913 2.072229 45 H 3.497182 3.845946 6.772780 2.721318 2.044502 46 H 4.208559 4.651742 5.471371 2.630551 5.189754 47 H 3.463570 4.388965 6.572916 3.945720 5.962608 48 H 4.611335 3.467616 4.882062 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452108 6.445455 0.000000 9 N 9.194059 11.289194 7.632529 0.000000 10 C 1.321798 1.358184 5.749127 9.975042 0.000000 11 C 2.203554 1.322366 5.676355 11.356403 2.087228 12 C 2.434861 3.603310 3.376454 10.049229 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295819 14 C 4.612014 5.903611 2.477602 10.051376 5.733514 15 C 5.743590 6.945538 3.172206 10.364955 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038065 8.044179 2.306734 7.760541 7.353778 18 C 5.252272 7.378216 1.378668 6.862484 6.559762 19 C 8.260709 10.412931 6.486681 1.163207 9.126225 20 C 5.642870 7.882506 2.462903 5.393135 6.868941 21 C 6.554745 8.806564 3.732658 4.832391 7.735569 22 C 7.280037 9.531833 4.877857 3.510297 8.354281 23 C 7.206582 9.422232 5.089873 2.592217 8.190271 24 C 6.384986 8.561696 4.252117 3.510859 7.372408 25 C 5.551867 7.754293 2.871212 4.833520 6.671741 26 C 4.023916 4.382674 4.427092 11.345553 4.659758 27 C 4.398079 4.502540 5.182015 11.509317 4.788079 28 C 5.483867 5.080343 6.531502 12.822273 5.635631 29 C 6.176472 5.530729 7.208145 13.915480 6.306680 30 C 5.916763 5.429109 6.690576 13.790394 6.209233 31 C 4.909448 4.874155 5.366030 12.572103 5.435023 32 H 2.101052 2.151162 6.370069 9.682551 1.081941 33 H 3.232416 2.149299 6.169745 12.299349 3.147101 34 H 3.261640 5.056508 1.907528 8.163358 4.409255 35 H 5.086753 6.131431 3.322087 10.947835 6.144543 36 H 6.908176 8.932342 3.350784 7.717407 8.207322 37 H 6.921474 9.124516 4.073546 5.635895 8.124808 38 H 8.109805 10.340674 5.835958 3.493170 9.151539 39 H 6.645489 8.712843 4.891961 3.494529 7.514764 40 H 5.142439 7.241766 2.525466 5.647407 6.240639 41 H 4.189417 4.576451 4.923845 10.699613 4.596017 42 H 7.124384 6.257630 8.281162 14.916464 7.132410 43 H 6.713677 6.095000 7.452702 14.704880 6.976499 44 H 3.262705 3.955250 4.086055 10.978987 4.118073 45 H 2.525007 4.187244 2.767008 9.223775 3.752447 46 H 5.647719 6.984984 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470413 10.546369 7.752711 48 H 6.086796 6.954801 4.179248 11.326967 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214494 4.789564 4.817749 3.915583 4.672553 18 C 6.680886 4.387789 4.270168 3.670775 4.346705 19 C 10.393927 8.972060 8.928114 8.919972 9.263387 20 C 7.399987 5.369006 5.282848 4.933551 5.478302 21 C 8.386632 6.411890 6.528379 6.146315 6.769075 22 C 9.268721 7.492012 7.594975 7.344615 7.885200 23 C 9.275045 7.683406 7.629075 7.543388 7.934278 24 C 8.392702 6.839682 6.597963 6.599050 6.872941 25 C 7.414249 5.641178 5.342740 5.237074 5.562511 26 C 3.319157 2.518453 1.525002 2.538018 2.997948 27 C 3.751895 3.587976 2.534604 3.622777 3.664326 28 C 4.416126 4.729768 3.809702 4.770120 4.655322 29 C 4.715267 5.090069 4.354538 5.125933 5.093478 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601235 4.874320 5.925273 34 H 4.413545 2.665744 1.923669 2.470586 3.066013 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131671 5.747488 5.877042 4.951741 5.671675 37 H 8.625552 6.564924 6.820719 6.312900 7.046795 38 H 10.103850 8.352778 8.556533 8.275336 8.863584 39 H 8.645531 7.296845 6.939097 7.074748 7.214823 40 H 6.868791 5.155101 4.627087 4.613640 4.791245 41 H 4.046702 3.828658 2.726203 3.862672 3.817608 42 H 5.547963 6.138367 5.438428 6.176509 6.056793 43 H 5.013810 5.081042 4.701132 5.099704 5.346585 44 H 2.717333 1.091099 2.189648 2.811386 4.223509 45 H 3.299566 1.091280 2.177376 2.732847 4.178949 46 H 6.091043 4.227281 2.788534 2.170420 1.092464 47 H 6.849698 4.710597 3.515007 2.171285 1.092981 48 H 5.882891 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028544 2.502848 3.717706 1.403228 22 C 5.979266 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764113 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236187 6.550398 10.519815 7.365667 28 C 6.126852 8.529533 7.903410 11.853924 8.745428 29 C 6.579276 8.992561 8.553449 12.907453 9.546681 30 C 5.875431 8.224404 7.967954 12.731050 9.097490 31 C 4.534316 6.862769 6.616151 11.491816 7.770047 32 H 6.777139 7.955806 7.073275 8.927369 7.172771 33 H 5.731594 7.623523 7.225564 11.306785 8.092714 34 H 2.423631 4.173433 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216019 6.607627 2.940729 37 H 4.829018 2.741452 2.729871 4.583060 2.163391 38 H 6.866427 5.069176 4.648109 2.675454 3.408065 39 H 6.187450 5.883543 4.634032 2.675957 3.408612 40 H 3.784441 4.035261 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269363 9.753092 6.897770 42 H 7.643366 10.059193 9.629702 13.924447 10.616715 43 H 6.521786 8.787395 8.671921 13.627367 9.876298 44 H 3.380032 5.139837 5.009020 9.885453 6.130866 45 H 2.556541 3.927161 3.540191 8.132906 4.485797 46 H 2.766994 4.796203 4.187644 8.573824 5.083995 47 H 2.690435 4.482110 4.395357 9.435817 5.582033 48 H 3.436360 5.706858 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036480 9.077454 9.031273 7.922562 6.712386 27 C 8.698281 9.605503 9.359301 8.137002 7.052970 28 C 10.081532 10.988730 10.717730 9.473251 8.413843 29 C 10.846831 11.853707 11.708771 10.518602 9.377762 30 C 10.332355 11.439382 11.457455 10.361839 9.131771 31 C 8.978989 10.110014 10.189889 9.146947 7.885048 32 H 7.948454 8.400360 8.132904 7.369512 6.859030 33 H 9.105692 10.072794 10.137518 9.239041 8.180497 34 H 5.103343 5.998943 5.846432 4.729969 3.535819 35 H 6.804418 8.074366 8.403207 7.546280 6.171288 36 H 2.932190 4.252796 5.275706 5.288978 4.291944 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084641 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247793 9.040386 8.663088 7.389022 6.406315 42 H 11.923901 12.919675 12.745667 11.534792 10.415945 43 H 11.065119 12.224343 12.325167 11.275106 10.012323 44 H 7.095366 8.254098 8.567408 7.791191 6.554820 45 H 5.426154 6.526816 6.825768 6.107346 4.917482 46 H 6.440750 7.428330 7.307565 6.150642 4.920074 47 H 6.779485 7.936260 8.091764 7.127059 5.814712 48 H 7.831980 8.935015 8.935038 7.822235 6.540020 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627984 5.616687 6.436701 7.198459 7.208002 33 H 3.174155 3.707425 4.121299 4.109426 3.623701 34 H 3.195862 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302190 8.312496 9.600775 10.033373 9.220648 37 H 8.340761 9.143979 10.514597 11.166469 10.527504 38 H 10.055778 10.629492 12.015084 12.850794 12.390359 39 H 8.144733 8.174149 9.455688 10.593221 10.578457 40 H 5.893491 6.117420 7.455296 8.467899 8.313837 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745624 3.996889 4.937642 4.995525 4.059895 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324184 3.653431 4.731986 5.436511 5.219836 47 H 4.007344 4.726427 5.637061 5.957004 5.402465 48 H 2.666407 3.192194 3.926362 4.232193 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472057 0.000000 33 H 3.117165 4.163173 0.000000 34 H 4.434974 5.040313 4.990436 0.000000 35 H 2.835358 7.123707 4.775682 3.474752 0.000000 36 H 7.860925 8.760482 8.544702 5.216190 5.207826 37 H 9.150418 8.403825 9.278506 5.631691 6.818150 38 H 11.044759 9.155416 10.910925 7.022427 8.942673 39 H 9.441220 7.423487 9.517786 5.019204 8.084083 40 H 7.126848 6.494726 7.597349 2.752225 5.630485 41 H 3.369651 5.280841 4.269608 3.172574 4.523807 42 H 3.390748 7.979715 4.876511 6.933496 6.066637 43 H 2.136503 7.996125 4.120421 6.556914 4.579108 44 H 2.813039 5.156231 2.674051 3.644860 2.556627 45 H 4.109387 4.602895 3.785356 2.558480 3.022900 46 H 4.246920 7.426668 6.270240 2.646018 3.063027 47 H 4.426127 8.601575 6.839896 3.874281 2.512202 48 H 3.062285 7.887494 5.749372 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312217 0.000000 38 H 4.712216 2.456519 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764149 4.301287 4.959125 2.472274 0.000000 41 H 8.207929 8.804209 10.086100 7.324560 5.426003 42 H 11.096124 12.249519 13.922143 11.567801 9.485742 43 H 9.734639 11.177309 13.144231 11.543738 9.235793 44 H 6.030747 7.107323 9.061390 8.306304 6.113500 45 H 4.832545 5.528720 7.345105 6.678567 4.606649 46 H 5.807122 6.876369 8.453257 6.377336 4.041523 47 H 5.372217 6.965023 8.864982 7.545733 5.158395 48 H 6.703002 8.111955 9.924057 8.087245 5.702679 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482148 5.995940 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494518 6.390633 6.054385 4.766714 4.410454 47 H 4.896111 6.870051 5.981433 4.905123 4.824663 48 H 3.557313 5.128274 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695264240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000021 -0.000008 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 976. 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 3.77D-15 for 2591. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3137 1508. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000000 0.000000707 0.000000299 2 9 0.000000286 0.000001097 0.000000675 3 9 -0.000000464 0.000000370 -0.000000110 4 8 -0.000000124 -0.000000038 -0.000000236 5 7 0.000000563 -0.000000010 0.000000144 6 7 0.000001022 -0.000000736 0.000000444 7 7 0.000000759 -0.000000652 0.000000394 8 7 -0.000000241 0.000000062 -0.000000111 9 7 -0.000000487 -0.000002012 -0.000001208 10 6 0.000000920 -0.000000713 0.000000151 11 6 0.000001129 0.000000123 0.000000477 12 6 0.000000409 -0.000000010 0.000000349 13 6 0.000000106 0.000000400 0.000000143 14 6 -0.000000187 0.000000600 0.000000217 15 6 -0.000000609 0.000000796 -0.000000011 16 6 -0.000000131 0.000000485 0.000000006 17 6 -0.000000003 0.000000310 0.000000037 18 6 -0.000000154 -0.000000144 0.000000118 19 6 -0.000000084 -0.000001885 -0.000000716 20 6 -0.000000186 -0.000000472 -0.000000273 21 6 -0.000000042 -0.000000615 -0.000000453 22 6 -0.000000169 -0.000000991 -0.000000519 23 6 -0.000000474 -0.000001211 -0.000000815 24 6 -0.000000487 -0.000001122 -0.000000949 25 6 -0.000000439 -0.000000736 -0.000000513 26 6 0.000000008 0.000000527 0.000000245 27 6 -0.000000167 0.000000348 -0.000000029 28 6 -0.000000264 0.000000511 0.000000138 29 6 -0.000000089 0.000000916 0.000000319 30 6 0.000000112 0.000001095 0.000000471 31 6 0.000000088 0.000000934 0.000000487 32 1 0.000000987 -0.000001139 0.000000114 33 1 0.000000922 0.000000154 0.000000691 34 1 -0.000000205 -0.000000166 -0.000000045 35 1 -0.000000041 0.000000953 0.000000379 36 1 0.000000065 0.000000257 0.000000139 37 1 0.000000145 -0.000000433 -0.000000123 38 1 0.000000051 -0.000001169 -0.000000468 39 1 -0.000000596 -0.000001373 -0.000000928 40 1 -0.000000527 -0.000000632 -0.000000586 41 1 -0.000000334 0.000000069 -0.000000176 42 1 -0.000000147 0.000001041 0.000000378 43 1 0.000000190 0.000001387 0.000000732 44 1 0.000000634 0.000000483 0.000000535 45 1 0.000000524 0.000000064 0.000000420 46 1 -0.000000797 0.000000544 -0.000000247 47 1 -0.000000790 0.000001028 -0.000000019 48 1 -0.000000678 0.000001001 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002012 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000061 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 99 DE= 1.82D-11 DEPred=-1.60D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 9.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00189 0.00271 0.00301 0.00395 0.00462 Eigenvalues --- 0.00804 0.00949 0.01233 0.01424 0.01628 Eigenvalues --- 0.01798 0.01922 0.02042 0.02068 0.02083 Eigenvalues --- 0.02128 0.02142 0.02164 0.02174 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02247 0.02254 0.02268 0.02299 0.02403 Eigenvalues --- 0.02484 0.02496 0.03118 0.04638 0.04642 Eigenvalues --- 0.04932 0.05109 0.05450 0.05539 0.05584 Eigenvalues --- 0.05715 0.06049 0.06610 0.06708 0.07144 Eigenvalues --- 0.07423 0.08540 0.08566 0.09897 0.12620 Eigenvalues --- 0.15057 0.15548 0.15826 0.15879 0.15956 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16016 Eigenvalues --- 0.16019 0.16114 0.16192 0.16894 0.18540 Eigenvalues --- 0.18950 0.19306 0.20799 0.22011 0.22154 Eigenvalues --- 0.22401 0.22969 0.23055 0.23352 0.23856 Eigenvalues --- 0.23974 0.24575 0.24792 0.24847 0.24977 Eigenvalues --- 0.25077 0.25124 0.25813 0.26190 0.26568 Eigenvalues --- 0.27421 0.29346 0.29423 0.29499 0.31126 Eigenvalues --- 0.32469 0.33477 0.34444 0.34491 0.34524 Eigenvalues --- 0.34607 0.34690 0.34818 0.35310 0.35359 Eigenvalues --- 0.35415 0.35441 0.35475 0.35491 0.35621 Eigenvalues --- 0.35696 0.35962 0.36075 0.36390 0.36988 Eigenvalues --- 0.39731 0.40441 0.41073 0.41842 0.42339 Eigenvalues --- 0.42882 0.44269 0.45362 0.45730 0.46528 Eigenvalues --- 0.46728 0.46825 0.47505 0.47517 0.47896 Eigenvalues --- 0.48005 0.48416 0.49105 0.50814 0.51470 Eigenvalues --- 0.52404 0.53759 0.54111 0.56064 0.59237 Eigenvalues --- 0.63694 0.67625 1.26089 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-6.55603194D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89173938D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92580 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 -0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 -0.00000 0.00000 0.00000 0.00000 2.14388 A41 2.15705 0.00000 0.00000 -0.00000 -0.00000 2.15705 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 0.00000 -0.00000 -0.00000 2.24930 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11524 -0.00000 0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07542 -0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 0.00000 0.00000 -0.00000 -0.00000 2.09545 A59 2.09359 -0.00000 0.00000 0.00000 0.00000 2.09359 A60 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10899 0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08307 A65 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10125 0.00000 0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 A73 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A74 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A75 2.06190 0.00000 0.00000 -0.00000 -0.00000 2.06190 A76 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A77 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11911 0.00000 0.00000 0.00000 0.00000 2.11911 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08132 A81 2.08307 0.00000 0.00000 0.00000 0.00000 2.08307 A82 2.05228 0.00000 0.00000 -0.00000 -0.00000 2.05228 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14198 0.00000 0.00000 -0.00000 -0.00000 3.14198 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00001 0.00001 3.11675 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11245 -0.00000 0.00000 0.00000 0.00000 -3.11245 D5 1.28153 -0.00000 0.00000 0.00000 0.00000 1.28154 D6 -0.82131 0.00000 0.00000 0.00000 0.00000 -0.82130 D7 -2.92051 -0.00000 0.00000 0.00000 0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11642 0.00000 0.00000 0.00001 0.00001 3.11642 D10 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D11 -3.13235 0.00000 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0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000041 0.000004 NO Predicted change in Energy=-2.759630D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965464 7.979399 6.699120 2 9 0 -1.993587 10.817052 2.790056 3 9 0 2.391088 9.345654 -0.041695 4 8 0 1.083800 8.428314 4.480287 5 7 0 1.110946 11.214355 5.090827 6 7 0 2.125213 10.941060 5.939603 7 7 0 2.681757 12.650550 4.565860 8 7 0 -0.489281 7.380103 6.492276 9 7 0 3.766225 4.199905 11.972467 10 6 0 3.039701 11.827091 5.584907 11 6 0 1.460293 12.231198 4.281569 12 6 0 -0.109736 10.439015 5.114066 13 6 0 -0.053224 9.196318 4.182439 14 6 0 -1.352494 8.344413 4.379582 15 6 0 -1.369594 7.119268 3.455853 16 6 0 -1.475244 7.895609 5.810156 17 6 0 -2.183631 7.277665 8.054231 18 6 0 -0.863999 7.030443 7.772138 19 6 0 2.981155 4.681967 11.262302 20 6 0 0.123674 6.433768 8.681939 21 6 0 -0.110524 6.363085 10.063678 22 6 0 0.820071 5.787252 10.912894 23 6 0 2.016348 5.273830 10.389997 24 6 0 2.265917 5.345747 9.012356 25 6 0 1.325508 5.920988 8.171981 26 6 0 0.071677 9.646019 2.730613 27 6 0 1.188214 9.285000 1.974457 28 6 0 1.302805 9.709730 0.659454 29 6 0 0.338859 10.493384 0.044095 30 6 0 -0.779687 10.860656 0.785680 31 6 0 -0.892152 10.436130 2.099932 32 1 0 3.997077 11.884035 6.085691 33 1 0 0.802689 12.631597 3.522677 34 1 0 0.898813 7.980883 5.329979 35 1 0 -2.210897 8.979272 4.143879 36 1 0 -2.733824 7.070015 8.960802 37 1 0 -1.020594 6.776551 10.485660 38 1 0 0.630917 5.740045 11.979871 39 1 0 3.190871 4.948690 8.607944 40 1 0 1.514004 5.969808 7.105418 41 1 0 1.960930 8.672314 2.421533 42 1 0 0.461939 10.806431 -0.986569 43 1 0 -1.566283 11.471863 0.357104 44 1 0 -0.941660 11.087911 4.835977 45 1 0 -0.251922 10.115135 6.146431 46 1 0 -0.489810 6.497026 3.635499 47 1 0 -2.264899 6.519231 3.637490 48 1 0 -1.371346 7.427239 2.407450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927231 0.000000 3 F 8.717677 5.423025 0.000000 4 O 4.639104 4.246559 4.795711 0.000000 5 N 5.446895 3.884523 5.610133 2.852283 0.000000 6 N 5.938291 5.186476 6.196123 3.086752 1.350499 7 N 7.632926 5.326728 5.677710 4.515314 2.192189 8 N 2.556056 5.270862 7.406261 2.760693 4.384777 9 N 9.349246 12.699556 13.141911 9.011526 10.178899 10 C 7.218602 5.845114 6.183597 4.073993 2.083185 11 C 6.596187 4.019168 5.280469 3.826638 1.345701 12 C 4.088679 3.015432 5.833647 2.422627 1.446290 13 C 4.036795 2.886263 4.882650 1.404054 2.500587 14 C 2.848713 3.008577 5.879165 2.439818 3.848502 15 C 3.715563 3.808709 5.597533 2.963480 5.059245 16 C 1.737249 4.233735 7.162075 2.932752 4.268476 17 C 1.714649 6.346252 9.526209 4.977266 5.927354 18 C 2.543234 6.358893 8.775636 4.072376 5.347425 19 C 8.188894 11.583017 12.242489 7.976892 9.179155 20 C 3.982879 7.642660 9.472172 4.749098 6.060099 21 C 4.699299 8.734376 10.829236 6.071724 7.053797 22 C 6.073852 9.959722 11.624687 6.958678 7.964579 23 C 6.764698 10.225751 11.204481 6.763511 8.011915 24 C 6.297185 9.316414 9.899029 5.607073 7.152126 25 C 4.981849 7.997059 8.962605 4.469196 6.128563 26 C 5.267912 2.374904 3.627062 2.359779 3.018339 27 C 6.424957 3.624395 2.348501 2.650283 3.666080 28 C 7.595376 4.078214 1.344813 4.035933 4.683778 29 C 7.843980 3.617370 2.352932 4.949672 5.156105 30 C 6.931669 2.343710 3.610207 4.799896 4.715283 31 C 5.611299 1.354449 4.068829 3.688062 3.682864 32 H 8.006214 6.920095 6.824034 4.796511 3.125377 33 H 6.777294 3.412985 5.101488 4.320142 2.136046 34 H 4.099657 4.781322 5.739719 0.977953 3.249236 35 H 2.845764 2.292923 6.231495 3.357343 4.114237 36 H 2.448641 7.257158 10.606047 6.041047 6.850877 37 H 4.423489 8.746125 11.360682 6.574291 7.303547 38 H 6.770155 10.822048 12.673464 7.979702 8.812345 39 H 7.122449 9.755209 9.735975 5.795264 7.480291 40 H 4.926376 7.377081 7.952789 3.622243 5.632611 41 H 6.561039 4.513747 2.589579 2.251080 3.782800 42 H 8.877444 4.504732 2.597744 5.994053 6.125549 43 H 7.374021 2.555508 4.510054 5.769469 5.444447 44 H 4.150895 2.316399 6.159087 3.361913 2.072228 45 H 3.497163 3.845951 6.772777 2.721314 2.044503 46 H 4.208571 4.651746 5.471381 2.630549 5.189758 47 H 3.463591 4.388966 6.572921 3.945718 5.962609 48 H 4.611347 3.467623 4.882064 3.365494 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452128 6.445477 0.000000 9 N 9.194103 11.289255 7.632528 0.000000 10 C 1.321798 1.358184 5.749151 9.975105 0.000000 11 C 2.203554 1.322365 5.676371 11.356447 2.087228 12 C 2.434863 3.603310 3.376457 10.049240 3.473816 13 C 3.298081 4.422539 2.970544 10.011836 4.295820 14 C 4.612015 5.903617 2.477601 10.051375 5.733518 15 C 5.743587 6.945548 3.172199 10.364942 6.792522 16 C 4.717502 6.437266 1.305051 8.894116 5.990995 17 C 6.038067 8.044167 2.306734 7.760539 7.353777 18 C 5.252285 7.378225 1.378667 6.862484 6.559778 19 C 8.260751 10.412987 6.486681 1.163207 9.126283 20 C 5.642893 7.882529 2.462903 5.393134 6.868970 21 C 6.554721 8.806534 3.732653 4.832391 7.735546 22 C 7.280024 9.531819 4.877853 3.510297 8.354272 23 C 7.206619 9.422278 5.089872 2.592218 8.190322 24 C 6.385071 8.561798 4.252120 3.510859 7.372515 25 C 5.551952 7.754387 2.871217 4.833520 6.671842 26 C 4.023899 4.382677 4.427094 11.345559 4.659746 27 C 4.398055 4.502550 5.182018 11.509323 4.788066 28 C 5.483840 5.080348 6.531504 12.822280 5.635610 29 C 6.176447 5.530723 7.208146 13.915487 6.306657 30 C 5.916742 5.429095 6.690577 13.790400 6.209211 31 C 4.909432 4.874144 5.366031 12.572108 5.435006 32 H 2.101052 2.151162 6.370097 9.682628 1.081941 33 H 3.232416 2.149299 6.169756 12.299387 3.147101 34 H 3.261649 5.056536 1.907531 8.163363 4.409276 35 H 5.086756 6.131428 3.322088 10.947836 6.144544 36 H 6.908175 8.932324 3.350784 7.717402 8.207317 37 H 6.921407 9.124434 4.073536 5.635897 8.124737 38 H 8.109766 10.340627 5.835952 3.493170 9.151499 39 H 6.645613 8.712995 4.891967 3.494528 7.514919 40 H 5.142572 7.241914 2.525476 5.647408 6.240791 41 H 4.189393 4.576471 4.923849 10.699620 4.596009 42 H 7.124357 6.257622 8.281163 14.916471 7.132384 43 H 6.713657 6.094980 7.452702 14.704886 6.976475 44 H 3.262709 3.955244 4.086051 10.978993 4.118073 45 H 2.525015 4.187243 2.767010 9.223781 3.752451 46 H 5.647715 6.985003 2.990150 9.638238 6.683355 47 H 6.642694 7.932487 3.470407 10.546353 7.752716 48 H 6.086787 6.954808 4.179241 11.326953 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392795 1.554162 0.000000 14 C 4.798799 2.543869 1.566113 0.000000 15 C 5.901008 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969523 2.522588 1.504339 2.481252 17 C 7.214475 4.789545 4.817742 3.915583 4.672561 18 C 6.680887 4.387781 4.270165 3.670774 4.346704 19 C 10.393967 8.972069 8.928118 8.919971 9.263375 20 C 7.400000 5.369004 5.282847 4.933550 5.478297 21 C 8.386596 6.411853 6.528359 6.146308 6.769078 22 C 9.268700 7.491986 7.594959 7.344609 7.885199 23 C 9.275077 7.683412 7.629077 7.543386 7.934267 24 C 8.392783 6.839720 6.597986 6.599053 6.872921 25 C 7.414326 5.641218 5.342765 5.237078 5.562492 26 C 3.319167 2.518453 1.525002 2.538019 2.997951 27 C 3.751916 3.587975 2.534604 3.622779 3.664330 28 C 4.416143 4.729767 3.809702 4.770121 4.655326 29 C 4.715273 5.090069 4.354538 5.125933 5.093483 30 C 4.372315 4.400175 3.851719 4.424445 4.634199 31 C 3.676385 3.114031 2.564716 3.127938 3.614975 32 H 3.132196 4.460723 5.220262 6.637593 7.643312 33 H 1.081055 2.858750 3.601251 4.874324 5.925289 34 H 4.413570 2.665746 1.923670 2.470585 3.066007 35 H 4.906284 2.736237 2.168904 1.093369 2.154248 36 H 8.131645 5.747467 5.877035 4.951742 5.671685 37 H 8.625470 6.564856 6.820680 6.312888 7.046804 38 H 10.103800 8.352734 8.556507 8.275328 8.863588 39 H 8.645654 7.296908 6.939135 7.074755 7.214797 40 H 6.868916 5.155175 4.627135 4.613648 4.791213 41 H 4.046730 3.828658 2.726203 3.862674 3.817612 42 H 5.547968 6.138367 5.438428 6.176510 6.056798 43 H 5.013799 5.081043 4.701132 5.099703 5.346589 44 H 2.717325 1.091099 2.189647 2.811380 4.223505 45 H 3.299562 1.091280 2.177376 2.732850 4.178949 46 H 6.091062 4.227280 2.788535 2.170420 1.092464 47 H 6.849705 4.710596 3.515007 2.171284 1.092981 48 H 5.882901 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433011 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722663 3.028548 2.502848 3.717706 1.403227 22 C 5.979262 4.406303 3.774383 2.452352 2.424894 23 C 6.327708 5.206821 4.270278 1.429011 2.800917 24 C 5.545464 4.944571 3.764667 2.452433 2.425318 25 C 4.161918 3.764106 2.486907 3.718390 1.402643 26 C 3.865293 6.247914 5.756189 10.290608 6.763102 27 C 4.872064 7.236186 6.550398 10.519820 7.365669 28 C 6.126853 8.529532 7.903410 11.853930 8.745430 29 C 6.579275 8.992557 8.553448 12.907458 9.546682 30 C 5.875429 8.224398 7.967951 12.731055 9.097489 31 C 4.534314 6.862761 6.616148 11.491820 7.770046 32 H 6.777150 7.955812 7.073297 8.927441 7.172808 33 H 5.731589 7.623495 7.225558 11.306818 8.092720 34 H 2.423631 4.173431 3.158319 7.100103 3.772272 35 H 2.119431 4.264629 4.333166 9.802866 5.702964 36 H 3.491733 1.080602 2.216017 6.607622 2.940726 37 H 4.829010 2.741463 2.729869 4.583062 2.163391 38 H 6.866422 5.069182 4.648109 2.675454 3.408064 39 H 6.187454 5.883536 4.634031 2.675956 3.408612 40 H 3.784445 4.035250 2.687818 4.592467 2.152602 41 H 4.888080 7.130899 6.269365 9.753098 6.897773 42 H 7.643365 10.059190 9.629701 13.924452 10.616716 43 H 6.521783 8.787388 8.671917 13.627371 9.876297 44 H 3.380019 5.139808 5.009004 9.885457 6.130857 45 H 2.556539 3.927141 3.540181 8.132911 4.485792 46 H 2.766993 4.796210 4.187641 8.573807 5.083987 47 H 2.690437 4.482124 4.395359 9.435804 5.582030 48 H 3.436360 5.706866 5.403214 10.241542 6.526199 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790333 2.411569 1.386182 0.000000 26 C 8.036461 9.077439 9.031276 7.922583 6.712409 27 C 8.698264 9.605489 9.359306 8.137025 7.052995 28 C 10.081516 10.988717 10.717734 9.473273 8.413866 29 C 10.846813 11.853693 11.708775 10.518623 9.377783 30 C 10.332336 11.439367 11.457458 10.361859 9.131792 31 C 8.978969 10.109998 10.189891 9.146967 7.885068 32 H 7.948438 8.400359 8.132967 7.369634 6.859142 33 H 9.105652 10.072768 10.137543 9.239113 8.180565 34 H 5.103326 5.998930 5.846435 4.729991 3.535847 35 H 6.804411 8.074362 8.403207 7.546286 6.171294 36 H 2.932199 4.252801 5.275701 5.288966 4.291932 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159740 3.410988 3.874948 39 H 3.875421 3.411258 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247778 9.040373 8.663093 7.389047 6.406341 42 H 11.923883 12.919661 12.745670 11.534813 10.415966 43 H 11.065100 12.224328 12.325169 11.275125 10.012341 44 H 7.095324 8.254066 8.567409 7.791222 6.554851 45 H 5.426112 6.526784 6.825770 6.107380 4.917520 46 H 6.440752 7.428328 7.307550 6.150615 4.920048 47 H 6.779499 7.936267 8.091752 7.127029 5.814682 48 H 7.831980 8.935012 8.935026 7.822217 6.540002 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627969 5.616666 6.436672 7.198427 7.207975 33 H 3.174180 3.707468 4.121342 4.109455 3.623713 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766228 4.043985 5.002089 5.059844 4.106759 36 H 7.302184 8.312494 9.600774 10.033369 9.220642 37 H 8.340724 9.143945 10.514564 11.166434 10.527468 38 H 10.055753 10.629468 12.015060 12.850770 12.390334 39 H 8.144771 8.174189 9.455728 10.593258 10.578492 40 H 5.893535 6.117467 7.455339 8.467939 8.313875 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745626 3.996892 4.937646 4.995530 4.059900 45 H 3.463033 4.490933 5.717380 6.142523 5.438013 46 H 3.324191 3.653440 4.731995 5.436520 5.219844 47 H 4.007346 4.726431 5.637065 5.957007 5.402467 48 H 2.666409 3.192195 3.926365 4.232198 3.842988 31 32 33 34 35 31 C 0.000000 32 H 6.472037 0.000000 33 H 3.117172 4.163172 0.000000 34 H 4.434974 5.040332 4.990463 0.000000 35 H 2.835356 7.123709 4.775675 3.474752 0.000000 36 H 7.860917 8.760485 8.544666 5.216187 5.207827 37 H 9.150380 8.403759 9.278419 5.631659 6.818137 38 H 11.044734 9.155381 10.910871 7.022406 8.942665 39 H 9.441255 7.423661 9.517899 5.019241 8.084093 40 H 7.126886 6.494889 7.597462 2.752284 5.630495 41 H 3.369651 5.280824 4.269655 3.172574 4.523807 42 H 3.390748 7.979680 4.876539 6.933496 6.066635 43 H 2.136503 7.996097 4.120420 6.556914 4.579105 44 H 2.813043 5.156232 2.674037 3.644860 2.556623 45 H 4.109390 4.602900 3.785349 2.558479 3.022909 46 H 4.246926 7.426673 6.270266 2.646009 3.063027 47 H 4.426129 8.601579 6.839905 3.874276 2.512200 48 H 3.062290 7.887488 5.749391 3.741833 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312244 0.000000 38 H 4.712227 2.456522 0.000000 39 H 6.302900 4.960175 4.306913 0.000000 40 H 4.764132 4.301286 4.959125 2.472276 0.000000 41 H 8.207930 8.804178 10.086077 7.324603 5.426054 42 H 11.096121 12.249485 13.922119 11.567838 9.485780 43 H 9.734631 11.177271 13.144206 11.543772 9.235828 44 H 6.030715 7.107249 9.061340 8.306358 6.113561 45 H 4.832523 5.528645 7.345055 6.678624 4.606722 46 H 5.807131 6.876379 8.453260 6.377301 4.041481 47 H 5.372235 6.965052 8.864999 7.545690 5.158343 48 H 6.703012 8.111960 9.924058 8.087221 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482150 5.995945 4.538488 0.000000 45 H 4.566542 7.201887 6.089710 1.771813 0.000000 46 H 3.494526 6.390642 6.054393 4.766712 4.410451 47 H 4.896115 6.870055 5.981435 4.905117 4.824665 48 H 3.557313 5.128279 4.538822 4.413943 4.738974 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722071 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1690458151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000026 0.000012 -0.000018 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 439. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 439. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2799 368. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000004 0.000000657 0.000000450 2 9 0.000000397 0.000001064 0.000000621 3 9 -0.000000357 0.000000318 -0.000000167 4 8 -0.000000063 -0.000000086 -0.000000240 5 7 0.000000755 -0.000000229 0.000000549 6 7 0.000000545 -0.000000423 0.000000093 7 7 0.000001371 -0.000000394 0.000000309 8 7 -0.000000178 0.000000080 -0.000000161 9 7 -0.000000437 -0.000002051 -0.000001164 10 6 0.000000830 -0.000000889 0.000000260 11 6 0.000000607 -0.000000372 0.000000589 12 6 0.000000720 0.000000238 0.000000288 13 6 -0.000000007 0.000000488 0.000000183 14 6 -0.000000194 0.000000476 0.000000128 15 6 -0.000000686 0.000000896 -0.000000004 16 6 -0.000000120 0.000000428 0.000000236 17 6 -0.000000075 0.000000352 -0.000000006 18 6 -0.000000103 -0.000000072 -0.000000090 19 6 -0.000000383 -0.000001658 -0.000000990 20 6 -0.000000181 -0.000000456 -0.000000453 21 6 -0.000000057 -0.000000670 -0.000000313 22 6 -0.000000056 -0.000001093 -0.000000518 23 6 -0.000000285 -0.000001328 -0.000000717 24 6 -0.000000465 -0.000001107 -0.000000720 25 6 -0.000000412 -0.000000683 -0.000000558 26 6 0.000000010 0.000000494 0.000000190 27 6 -0.000000199 0.000000308 0.000000064 28 6 -0.000000395 0.000000607 0.000000088 29 6 -0.000000046 0.000000885 0.000000304 30 6 0.000000065 0.000001072 0.000000640 31 6 0.000000014 0.000000969 0.000000426 32 1 0.000001046 -0.000001112 0.000000124 33 1 0.000000902 0.000000280 0.000000580 34 1 -0.000000201 -0.000000175 -0.000000023 35 1 -0.000000009 0.000000976 0.000000390 36 1 -0.000000026 0.000000258 0.000000128 37 1 0.000000108 -0.000000513 -0.000000108 38 1 -0.000000004 -0.000001200 -0.000000515 39 1 -0.000000610 -0.000001295 -0.000000942 40 1 -0.000000481 -0.000000603 -0.000000545 41 1 -0.000000350 0.000000055 -0.000000152 42 1 -0.000000149 0.000001048 0.000000367 43 1 0.000000204 0.000001391 0.000000715 44 1 0.000000653 0.000000455 0.000000638 45 1 0.000000519 0.000000080 0.000000289 46 1 -0.000000763 0.000000545 -0.000000228 47 1 -0.000000773 0.000001013 -0.000000039 48 1 -0.000000677 0.000000976 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002051 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000060 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= 9.55D-12 DEPred=-2.76D-11 R=-3.46D-01 Trust test=-3.46D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 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 --- 0.00192 0.00255 0.00308 0.00400 0.00505 Eigenvalues --- 0.00795 0.00942 0.01205 0.01433 0.01626 Eigenvalues --- 0.01798 0.01922 0.02041 0.02068 0.02082 Eigenvalues --- 0.02128 0.02141 0.02164 0.02175 0.02185 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02247 0.02253 0.02268 0.02299 0.02399 Eigenvalues --- 0.02484 0.02496 0.03111 0.04629 0.04640 Eigenvalues --- 0.04886 0.05107 0.05459 0.05540 0.05580 Eigenvalues --- 0.05756 0.06030 0.06570 0.06708 0.07148 Eigenvalues --- 0.07425 0.08533 0.08574 0.09870 0.12619 Eigenvalues --- 0.15029 0.15531 0.15813 0.15888 0.15955 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16015 Eigenvalues --- 0.16019 0.16114 0.16199 0.16907 0.18495 Eigenvalues --- 0.18913 0.19308 0.20718 0.22005 0.22067 Eigenvalues --- 0.22314 0.22971 0.23009 0.23365 0.23852 Eigenvalues --- 0.23973 0.24553 0.24785 0.24844 0.24980 Eigenvalues --- 0.25075 0.25127 0.25817 0.26184 0.26576 Eigenvalues --- 0.27409 0.29346 0.29452 0.29498 0.31138 Eigenvalues --- 0.32431 0.33493 0.34427 0.34481 0.34520 Eigenvalues --- 0.34585 0.34687 0.34817 0.35304 0.35355 Eigenvalues --- 0.35415 0.35443 0.35476 0.35491 0.35614 Eigenvalues --- 0.35692 0.35962 0.36073 0.36378 0.37002 Eigenvalues --- 0.39714 0.40421 0.41015 0.41833 0.42334 Eigenvalues --- 0.42858 0.44222 0.45359 0.45658 0.46515 Eigenvalues --- 0.46715 0.46823 0.47517 0.47547 0.47886 Eigenvalues --- 0.48001 0.48434 0.49088 0.50780 0.51392 Eigenvalues --- 0.52285 0.53735 0.54097 0.56089 0.59254 Eigenvalues --- 0.63754 0.67585 1.26043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-7.62345919D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91608155D-03 Quartic linear search produced a step of -0.60633. Iteration 1 RMS(Cart)= 0.00002471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 -0.00000 0.00000 0.00000 3.28292 R2 3.24022 -0.00000 -0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 -0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 -0.00000 -0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 -0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 -0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 -0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 -0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 -0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 -0.00000 -0.00000 0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 -0.00000 0.00000 -0.00000 2.06222 R21 2.95952 0.00000 -0.00000 0.00000 0.00000 2.95952 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 2.84279 0.00000 0.00000 -0.00000 0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 -0.00000 0.00000 2.06446 R27 2.06543 0.00000 -0.00000 0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 -0.00000 0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 -0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 -0.00000 -0.00000 0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 -0.00000 0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 -0.00000 0.00000 -0.00000 2.61763 R36 2.05038 0.00000 -0.00000 0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 -0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 -0.00000 0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 -0.00000 0.00000 -0.00000 2.64922 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 2.63802 -0.00000 -0.00000 0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 -0.00000 0.00000 2.62036 R46 2.04610 -0.00000 -0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 -0.00000 -0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 -0.00000 0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 0.00000 1.56433 A2 1.85604 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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=-2.614909D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965471 7.979390 6.699118 2 9 0 -1.993588 10.817058 2.790057 3 9 0 2.391078 9.345646 -0.041700 4 8 0 1.083795 8.428311 4.480284 5 7 0 1.110955 11.214346 5.090830 6 7 0 2.125212 10.941050 5.939618 7 7 0 2.681786 12.650517 4.565859 8 7 0 -0.489284 7.380109 6.492277 9 7 0 3.766237 4.199931 11.972469 10 6 0 3.039713 11.827066 5.584918 11 6 0 1.460320 12.231176 4.281563 12 6 0 -0.109733 10.439017 5.114065 13 6 0 -0.053228 9.196319 4.182438 14 6 0 -1.352500 8.344419 4.379583 15 6 0 -1.369607 7.119275 3.455852 16 6 0 -1.475249 7.895612 5.810157 17 6 0 -2.183636 7.277656 8.054229 18 6 0 -0.864002 7.030442 7.772138 19 6 0 2.981165 4.681988 11.262304 20 6 0 0.123673 6.433771 8.681939 21 6 0 -0.110542 6.363051 10.063673 22 6 0 0.820056 5.787224 10.912889 23 6 0 2.016354 5.273844 10.389998 24 6 0 2.265939 5.345797 9.012362 25 6 0 1.325527 5.921031 8.171987 26 6 0 0.071673 9.646019 2.730611 27 6 0 1.188207 9.284996 1.974454 28 6 0 1.302798 9.709726 0.659451 29 6 0 0.338853 10.493383 0.044093 30 6 0 -0.779691 10.860659 0.785680 31 6 0 -0.892155 10.436133 2.099932 32 1 0 3.997086 11.884006 6.085709 33 1 0 0.802726 12.631574 3.522661 34 1 0 0.898808 7.980884 5.329979 35 1 0 -2.210901 8.979281 4.143885 36 1 0 -2.733831 7.070001 8.960798 37 1 0 -1.020629 6.776483 10.485653 38 1 0 0.630889 5.739989 11.979863 39 1 0 3.190909 4.948772 8.607953 40 1 0 1.514037 5.969878 7.105427 41 1 0 1.960921 8.672308 2.421529 42 1 0 0.461932 10.806430 -0.986571 43 1 0 -1.566285 11.471868 0.357105 44 1 0 -0.941652 11.087918 4.835973 45 1 0 -0.251925 10.115138 6.146429 46 1 0 -0.489823 6.497031 3.635493 47 1 0 -2.264912 6.519239 3.637492 48 1 0 -1.371363 7.427248 2.407450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927238 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795711 0.000000 5 N 5.446905 3.884530 5.610136 2.852279 0.000000 6 N 5.938293 5.186484 6.196141 3.086755 1.350499 7 N 7.632938 5.326741 5.677701 4.515298 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384768 9 N 9.349247 12.699552 13.141907 9.011522 10.178875 10 C 7.218607 5.845124 6.183608 4.073986 2.083184 11 C 6.596202 4.019179 5.280454 3.826622 1.345701 12 C 4.088691 3.015433 5.833647 2.422627 1.446290 13 C 4.036800 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008576 5.879165 2.439818 3.848502 15 C 3.715556 3.808705 5.597532 2.963481 5.059244 16 C 1.737249 4.233737 7.162075 2.932752 4.268475 17 C 1.714649 6.346257 9.526209 4.977267 5.927359 18 C 2.543235 6.358895 8.775636 4.072376 5.347422 19 C 8.188895 11.583014 12.242485 7.976888 9.179133 20 C 3.982879 7.642661 9.472171 4.749097 6.060089 21 C 4.699298 8.734387 10.829245 6.071735 7.053813 22 C 6.073852 9.959730 11.624694 6.958686 7.964587 23 C 6.764699 10.225749 11.204478 6.763508 8.011897 24 C 6.297186 9.316402 9.899016 5.607057 7.152082 25 C 4.981851 7.997047 8.962591 4.469178 6.128520 26 C 5.267916 2.374904 3.627062 2.359779 3.018343 27 C 6.424959 3.624395 2.348501 2.650282 3.666082 28 C 7.595378 4.078214 1.344813 4.035933 4.683781 29 C 7.843983 3.617370 2.352932 4.949672 5.156111 30 C 6.931674 2.343710 3.610207 4.799895 4.715289 31 C 5.611305 1.354449 4.068829 3.688062 3.682870 32 H 8.006216 6.920106 6.824051 4.796506 3.125377 33 H 6.777315 3.412997 5.101456 4.320122 2.136046 34 H 4.099658 4.781322 5.739720 0.977953 3.249227 35 H 2.845765 2.292923 6.231497 3.357343 4.114237 36 H 2.448640 7.257164 10.606047 6.041049 6.850885 37 H 4.423487 8.746147 11.360700 6.574312 7.303588 38 H 6.770154 10.822062 12.673477 7.979716 8.812367 39 H 7.122451 9.755189 9.735951 5.795238 7.480227 40 H 4.926380 7.377059 7.952764 3.622206 5.632542 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994053 6.125555 43 H 7.374026 2.555508 4.510054 5.769469 5.444455 44 H 4.150916 2.316399 6.159083 3.361913 2.072228 45 H 3.497173 3.845948 6.772778 2.721317 2.044502 46 H 4.208565 4.651742 5.471376 2.630549 5.189755 47 H 3.463579 4.388965 6.572920 3.945719 5.962609 48 H 4.611340 3.467617 4.882065 3.365497 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452114 6.445461 0.000000 9 N 9.194071 11.289212 7.632528 0.000000 10 C 1.321798 1.358184 5.749135 9.975061 0.000000 11 C 2.203554 1.322366 5.676360 11.356416 2.087228 12 C 2.434862 3.603310 3.376454 10.049231 3.473816 13 C 3.298085 4.422533 2.970542 10.011832 4.295819 14 C 4.612015 5.903613 2.477602 10.051376 5.733515 15 C 5.743589 6.945541 3.172204 10.364952 6.792520 16 C 4.717496 6.437262 1.305051 8.894117 5.990989 17 C 6.038063 8.044171 2.306734 7.760540 7.353775 18 C 5.252274 7.378217 1.378668 6.862484 6.559766 19 C 8.260721 10.412947 6.486681 1.163207 9.126242 20 C 5.642875 7.882511 2.462903 5.393135 6.868949 21 C 6.554731 8.806548 3.732656 4.832391 7.735555 22 C 7.280026 9.531822 4.877855 3.510297 8.354271 23 C 7.206591 9.422245 5.089872 2.592218 8.190285 24 C 6.385015 8.561732 4.252118 3.510859 7.372445 25 C 5.551896 7.754326 2.871214 4.833520 6.671777 26 C 4.023910 4.382674 4.427093 11.345555 4.659753 27 C 4.398069 4.502542 5.182016 11.509319 4.788073 28 C 5.483857 5.080343 6.531503 12.822275 5.635621 29 C 6.176463 5.530726 7.208145 13.915482 6.306671 30 C 5.916755 5.429104 6.690577 13.790395 6.209225 31 C 4.909443 4.874151 5.366030 12.572104 5.435017 32 H 2.101052 2.151162 6.370078 9.682574 1.081941 33 H 3.232417 2.149299 6.169748 12.299359 3.147101 34 H 3.261642 5.056517 1.907529 8.163359 4.409261 35 H 5.086754 6.131429 3.322087 10.947835 6.144542 36 H 6.908172 8.932332 3.350784 7.717405 8.207316 37 H 6.921443 9.124479 4.073542 5.635896 8.124775 38 H 8.109784 10.340649 5.835955 3.493171 9.151517 39 H 6.645534 8.712899 4.891964 3.494528 7.514821 40 H 5.142489 7.241822 2.525470 5.647407 6.240696 41 H 4.189407 4.576456 4.923847 10.699615 4.596011 42 H 7.124374 6.257626 8.281163 14.916466 7.132399 43 H 6.713670 6.094993 7.452702 14.704882 6.976490 44 H 3.262707 3.955247 4.086053 10.978987 4.118073 45 H 2.525011 4.187244 2.767008 9.223775 3.752449 46 H 5.647717 6.984989 2.990158 9.638251 6.683349 47 H 6.642694 7.932481 3.470411 10.546364 7.752712 48 H 6.086793 6.954804 4.179246 11.326963 6.993733 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392788 1.554162 0.000000 14 C 4.798796 2.543870 1.566113 0.000000 15 C 5.901002 3.918882 2.564156 1.534454 0.000000 16 C 5.454473 2.969526 2.522589 1.504339 2.481252 17 C 7.214484 4.789555 4.817746 3.915583 4.672558 18 C 6.680884 4.387784 4.270167 3.670775 4.346705 19 C 10.393938 8.972061 8.928115 8.919972 9.263383 20 C 7.399988 5.369003 5.282847 4.933551 5.478301 21 C 8.386614 6.411873 6.528370 6.146312 6.769078 22 C 9.268708 7.491999 7.594967 7.344613 7.885201 23 C 9.275053 7.683406 7.629075 7.543387 7.934275 24 C 8.392730 6.839695 6.597971 6.599051 6.872934 25 C 7.414276 5.641192 5.342750 5.237075 5.562505 26 C 3.319161 2.518453 1.525002 2.538019 2.997949 27 C 3.751902 3.587975 2.534604 3.622779 3.664329 28 C 4.416132 4.729767 3.809702 4.770121 4.655325 29 C 4.715269 5.090069 4.354538 5.125934 5.093480 30 C 4.372318 4.400175 3.851719 4.424446 4.634197 31 C 3.676388 3.114031 2.564716 3.127938 3.614973 32 H 3.132196 4.460723 5.220262 6.637590 7.643311 33 H 1.081055 2.858751 3.601241 4.874322 5.925279 34 H 4.413553 2.665744 1.923670 2.470586 3.066012 35 H 4.906286 2.736235 2.168904 1.093369 2.154248 36 H 8.131658 5.747478 5.877038 4.951741 5.671680 37 H 8.625515 6.564895 6.820703 6.312895 7.046800 38 H 10.103825 8.352758 8.556522 8.275333 8.863587 39 H 8.645577 7.296868 6.939112 7.074751 7.214814 40 H 6.868839 5.155129 4.627106 4.613643 4.791233 41 H 4.046711 3.828658 2.726203 3.862673 3.817611 42 H 5.547965 6.138367 5.438428 6.176510 6.056796 43 H 5.013807 5.081043 4.701132 5.099704 5.346586 44 H 2.717330 1.091099 2.189647 2.811384 4.223507 45 H 3.299564 1.091280 2.177376 2.732847 4.178949 46 H 6.091049 4.227280 2.788534 2.170420 1.092464 47 H 6.849701 4.710597 3.515007 2.171285 1.092981 48 H 5.882895 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229928 0.000000 21 C 4.722665 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452352 2.424895 23 C 6.327709 5.206822 4.270279 1.429011 2.800917 24 C 5.545463 4.944575 3.764667 2.452433 2.425319 25 C 4.161917 3.764110 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756190 10.290604 6.763101 27 C 4.872064 7.236187 6.550398 10.519816 7.365668 28 C 6.126853 8.529533 7.903411 11.853926 8.745429 29 C 6.579276 8.992559 8.553449 12.907454 9.546681 30 C 5.875430 8.224401 7.967952 12.731051 9.097489 31 C 4.534315 6.862765 6.616150 11.491817 7.770046 32 H 6.777142 7.955806 7.073280 8.927390 7.172781 33 H 5.731592 7.623510 7.225559 11.306794 8.092713 34 H 2.423631 4.173431 3.158319 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607625 2.940728 37 H 4.829015 2.741456 2.729870 4.583061 2.163391 38 H 6.866425 5.069179 4.648109 2.675454 3.408065 39 H 6.187452 5.883541 4.634031 2.675956 3.408612 40 H 3.784443 4.035257 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753094 6.897771 42 H 7.643366 10.059192 9.629702 13.924448 10.616715 43 H 6.521785 8.787392 8.671919 13.627368 9.876297 44 H 3.380027 5.139824 5.009012 9.885452 6.130861 45 H 2.556540 3.927150 3.540185 8.132906 4.485793 46 H 2.766994 4.796207 4.187645 8.573820 5.083994 47 H 2.690436 4.482117 4.395359 9.435814 5.582033 48 H 3.436360 5.706862 5.403216 10.241552 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036471 9.077447 9.031273 7.922570 6.712395 27 C 8.698274 9.605497 9.359303 8.137011 7.052980 28 C 10.081525 10.988724 10.717731 9.473260 8.413853 29 C 10.846823 11.853701 11.708772 10.518610 9.377770 30 C 10.332347 11.439375 11.457456 10.361847 9.131779 31 C 8.978980 10.110007 10.189889 9.146954 7.885056 32 H 7.948442 8.400353 8.132923 7.369555 6.859070 33 H 9.105672 10.072780 10.137524 9.239067 8.180521 34 H 5.103335 5.998936 5.846432 4.729977 3.535830 35 H 6.804415 8.074364 8.403206 7.546282 6.171290 36 H 2.932193 4.252798 5.275704 5.288973 4.291939 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247786 9.040380 8.663089 7.389032 6.406325 42 H 11.923893 12.919669 12.745668 11.534800 10.415954 43 H 11.065110 12.224336 12.325167 11.275113 10.012330 44 H 7.095348 8.254083 8.567406 7.791202 6.554831 45 H 5.426135 6.526800 6.825766 6.107358 4.917496 46 H 6.440753 7.428332 7.307561 6.150633 4.920066 47 H 6.779492 7.936264 8.091761 7.127048 5.814701 48 H 7.831981 8.935015 8.935035 7.822229 6.540014 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627978 5.616677 6.436688 7.198446 7.207991 33 H 3.174164 3.707441 4.121315 4.109437 3.623706 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302187 8.312495 9.600775 10.033372 9.220645 37 H 8.340745 9.143965 10.514584 11.166454 10.527489 38 H 10.055767 10.629482 12.015074 12.850783 12.390348 39 H 8.144748 8.174165 9.455704 10.593236 10.578470 40 H 5.893509 6.117439 7.455313 8.467916 8.313852 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745624 3.996889 4.937642 4.995526 4.059896 45 H 3.463033 4.490934 5.717381 6.142523 5.438012 46 H 3.324186 3.653435 4.731990 5.436514 5.219838 47 H 4.007345 4.726430 5.637064 5.957006 5.402466 48 H 2.666408 3.192196 3.926366 4.232196 3.842984 31 32 33 34 35 31 C 0.000000 32 H 6.472050 0.000000 33 H 3.117169 4.163172 0.000000 34 H 4.434974 5.040319 4.990445 0.000000 35 H 2.835357 7.123707 4.775679 3.474752 0.000000 36 H 7.860921 8.760480 8.544686 5.216188 5.207826 37 H 9.150402 8.403794 9.278468 5.631678 6.818144 38 H 11.044748 9.155395 10.910899 7.022417 8.942669 39 H 9.441233 7.423551 9.517828 5.019218 8.084087 40 H 7.126863 6.494787 7.597392 2.752248 5.630489 41 H 3.369651 5.280832 4.269625 3.172575 4.523808 42 H 3.390748 7.979700 4.876521 6.933496 6.066637 43 H 2.136503 7.996115 4.120422 6.556915 4.579107 44 H 2.813040 5.156232 2.674045 3.644859 2.556625 45 H 4.109388 4.602898 3.785353 2.558479 3.022903 46 H 4.246921 7.426669 6.270250 2.646016 3.063027 47 H 4.426128 8.601576 6.839900 3.874280 2.512202 48 H 3.062287 7.887492 5.749380 3.741840 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312228 0.000000 38 H 4.712221 2.456520 0.000000 39 H 6.302909 4.960175 4.306913 0.000000 40 H 4.764142 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804197 10.086090 7.324577 5.426024 42 H 11.096123 12.249505 13.922132 11.567816 9.485758 43 H 9.734635 11.177293 13.144220 11.543751 9.235807 44 H 6.030733 7.107291 9.061368 8.306324 6.113524 45 H 4.832534 5.528687 7.345082 6.678588 4.606677 46 H 5.807128 6.876375 8.453261 6.377324 4.041509 47 H 5.372226 6.965036 8.864990 7.545717 5.158375 48 H 6.703007 8.111958 9.924059 8.087238 5.702671 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482148 5.995941 4.538485 0.000000 45 H 4.566544 7.201886 6.089708 1.771813 0.000000 46 H 3.494522 6.390636 6.054387 4.766713 4.410453 47 H 4.896114 6.870054 5.981434 4.905120 4.824663 48 H 3.557315 5.128277 4.538818 4.413942 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1694636075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-26818.chk" B after Tr= 0.000016 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000013 -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 4.00D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3144 1530. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 1 cycles NFock= 1 Conv=0.94D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000028 0.000000715 0.000000297 2 9 0.000000344 0.000001125 0.000000669 3 9 -0.000000454 0.000000313 -0.000000123 4 8 -0.000000158 -0.000000025 -0.000000063 5 7 0.000000726 -0.000000208 0.000000305 6 7 0.000000762 -0.000000577 0.000000170 7 7 0.000001013 -0.000000461 0.000000429 8 7 -0.000000140 0.000000083 -0.000000072 9 7 -0.000000404 -0.000002127 -0.000001116 10 6 0.000000913 -0.000000753 0.000000264 11 6 0.000000895 -0.000000137 0.000000470 12 6 0.000000495 0.000000210 0.000000383 13 6 0.000000049 0.000000290 0.000000171 14 6 -0.000000188 0.000000647 0.000000159 15 6 -0.000000622 0.000000815 -0.000000015 16 6 -0.000000194 0.000000511 0.000000134 17 6 -0.000000076 0.000000207 0.000000070 18 6 -0.000000129 -0.000000019 -0.000000115 19 6 -0.000000545 -0.000001562 -0.000001142 20 6 -0.000000184 -0.000000477 -0.000000337 21 6 -0.000000021 -0.000000665 -0.000000242 22 6 -0.000000024 -0.000001155 -0.000000555 23 6 -0.000000252 -0.000001339 -0.000000702 24 6 -0.000000439 -0.000001116 -0.000000628 25 6 -0.000000348 -0.000000729 -0.000000555 26 6 0.000000003 0.000000565 0.000000211 27 6 -0.000000219 0.000000356 0.000000047 28 6 -0.000000233 0.000000537 0.000000077 29 6 -0.000000132 0.000000879 0.000000309 30 6 0.000000066 0.000001094 0.000000541 31 6 0.000000124 0.000000898 0.000000482 32 1 0.000001010 -0.000001117 0.000000127 33 1 0.000000918 0.000000181 0.000000627 34 1 -0.000000160 -0.000000129 -0.000000192 35 1 -0.000000037 0.000000918 0.000000379 36 1 0.000000003 0.000000245 0.000000129 37 1 0.000000102 -0.000000481 -0.000000132 38 1 -0.000000010 -0.000001206 -0.000000536 39 1 -0.000000624 -0.000001286 -0.000000950 40 1 -0.000000497 -0.000000564 -0.000000576 41 1 -0.000000331 0.000000057 -0.000000172 42 1 -0.000000155 0.000001031 0.000000356 43 1 0.000000202 0.000001386 0.000000722 44 1 0.000000633 0.000000448 0.000000588 45 1 0.000000532 0.000000068 0.000000341 46 1 -0.000000795 0.000000538 -0.000000228 47 1 -0.000000779 0.000001036 -0.000000026 48 1 -0.000000668 0.000000980 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002127 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000081 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= -4.55D-13 DEPred=-2.61D-11 R= 1.74D-02 Trust test= 1.74D-02 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 Eigenvalues --- 0.00182 0.00255 0.00309 0.00397 0.00527 Eigenvalues --- 0.00776 0.00930 0.01171 0.01441 0.01632 Eigenvalues --- 0.01797 0.01922 0.02030 0.02068 0.02077 Eigenvalues --- 0.02128 0.02140 0.02164 0.02179 0.02186 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02269 0.02298 0.02398 Eigenvalues --- 0.02486 0.02506 0.03096 0.04640 0.04657 Eigenvalues --- 0.04861 0.05112 0.05463 0.05541 0.05580 Eigenvalues --- 0.05771 0.06001 0.06592 0.06713 0.07163 Eigenvalues --- 0.07426 0.08553 0.08601 0.09880 0.12626 Eigenvalues --- 0.15093 0.15550 0.15805 0.15881 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16019 0.16118 0.16196 0.16890 0.18487 Eigenvalues --- 0.18942 0.19338 0.20887 0.22007 0.22104 Eigenvalues --- 0.22259 0.22977 0.23062 0.23362 0.23879 Eigenvalues --- 0.23974 0.24549 0.24796 0.24848 0.24976 Eigenvalues --- 0.25076 0.25128 0.25817 0.26153 0.26605 Eigenvalues --- 0.27420 0.29346 0.29469 0.29501 0.31128 Eigenvalues --- 0.32484 0.33488 0.34451 0.34518 0.34532 Eigenvalues --- 0.34662 0.34689 0.34834 0.35309 0.35359 Eigenvalues --- 0.35415 0.35444 0.35475 0.35491 0.35620 Eigenvalues --- 0.35694 0.35962 0.36081 0.36461 0.37012 Eigenvalues --- 0.39690 0.40464 0.40998 0.41823 0.42340 Eigenvalues --- 0.42889 0.44216 0.45358 0.45773 0.46525 Eigenvalues --- 0.46725 0.46825 0.47509 0.47544 0.47882 Eigenvalues --- 0.47998 0.48425 0.49118 0.50822 0.51456 Eigenvalues --- 0.52392 0.53743 0.54097 0.56054 0.59259 Eigenvalues --- 0.63726 0.67811 1.26040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.61321132D-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= 1.81620722D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 -0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 -0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 -0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89470 0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 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2.09545 A59 2.09359 0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 -0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 0.00000 0.00000 -0.00000 -0.00000 2.09108 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 0.00000 0.00000 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D103 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 0.00001 0.00001 -0.00983 D106 3.12946 0.00000 0.00000 0.00001 0.00001 3.12947 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13862 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000335 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-4.536791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965456 7.979428 6.699140 2 9 0 -1.993577 10.817070 2.790052 3 9 0 2.391058 9.345579 -0.041714 4 8 0 1.083806 8.428340 4.480300 5 7 0 1.110959 11.214385 5.090807 6 7 0 2.125215 10.941112 5.939602 7 7 0 2.681779 12.650561 4.565816 8 7 0 -0.489273 7.380134 6.492297 9 7 0 3.766204 4.199835 11.972456 10 6 0 3.039710 11.827131 5.584891 11 6 0 1.460319 12.231202 4.281522 12 6 0 -0.109725 10.439049 5.114057 13 6 0 -0.053219 9.196340 4.182445 14 6 0 -1.352488 8.344441 4.379602 15 6 0 -1.369597 7.119287 3.455883 16 6 0 -1.475235 7.895645 5.810179 17 6 0 -2.183627 7.277681 8.054246 18 6 0 -0.863994 7.030460 7.772155 19 6 0 2.981141 4.681914 11.262296 20 6 0 0.123675 6.433770 8.681951 21 6 0 -0.110575 6.362965 10.063675 22 6 0 0.820014 5.787115 10.912884 23 6 0 2.016341 5.273798 10.389997 24 6 0 2.265963 5.345836 9.012373 25 6 0 1.325558 5.921092 8.172004 26 6 0 0.071678 9.646020 2.730611 27 6 0 1.188204 9.284977 1.974452 28 6 0 1.302786 9.709681 0.659440 29 6 0 0.338840 10.493331 0.044075 30 6 0 -0.779695 10.860629 0.785664 31 6 0 -0.892150 10.436128 2.099926 32 1 0 3.997080 11.884088 6.085685 33 1 0 0.802724 12.631581 3.522611 34 1 0 0.898818 7.980912 5.329993 35 1 0 -2.210890 8.979300 4.143898 36 1 0 -2.733826 7.070027 8.960813 37 1 0 -1.020687 6.776342 10.485654 38 1 0 0.630817 5.739812 11.979849 39 1 0 3.190955 4.948860 8.607967 40 1 0 1.514097 5.970002 7.105453 41 1 0 1.960917 8.672291 2.421532 42 1 0 0.461912 10.806358 -0.986596 43 1 0 -1.566289 11.471834 0.357084 44 1 0 -0.941649 11.087943 4.835965 45 1 0 -0.251908 10.115180 6.146425 46 1 0 -0.489813 6.497044 3.635530 47 1 0 -2.264902 6.519254 3.637530 48 1 0 -1.371353 7.427248 2.407477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927244 0.000000 3 F 8.717667 5.423025 0.000000 4 O 4.639105 4.246558 4.795712 0.000000 5 N 5.446911 3.884517 5.610156 2.852279 0.000000 6 N 5.938300 5.186473 6.196172 3.086765 1.350499 7 N 7.632943 5.326723 5.677742 4.515305 2.192189 8 N 2.556056 5.270870 7.406253 2.760696 4.384791 9 N 9.349248 12.699583 13.141918 9.011543 10.178965 10 C 7.218614 5.845111 6.183651 4.073998 2.083185 11 C 6.596207 4.019160 5.280480 3.826622 1.345701 12 C 4.088695 3.015426 5.833658 2.422626 1.446290 13 C 4.036800 2.886263 4.882651 1.404054 2.500587 14 C 2.848712 3.008581 5.879154 2.439818 3.848501 15 C 3.715552 3.808711 5.597507 2.963484 5.059245 16 C 1.737248 4.233742 7.162066 2.932752 4.268481 17 C 1.714648 6.346269 9.526202 4.977271 5.927386 18 C 2.543235 6.358909 8.775630 4.072383 5.347456 19 C 8.188895 11.583042 12.242493 7.976907 9.179217 20 C 3.982879 7.642679 9.472169 4.749108 6.060142 21 C 4.699297 8.734434 10.829268 6.071770 7.053923 22 C 6.073851 9.959776 11.624718 6.958721 7.964703 23 C 6.764700 10.225775 11.204482 6.763526 8.011973 24 C 6.297190 9.316403 9.898995 5.607050 7.152103 25 C 4.981855 7.997041 8.962565 4.469162 6.128522 26 C 5.267915 2.374904 3.627062 2.359780 3.018343 27 C 6.424953 3.624395 2.348501 2.650283 3.666094 28 C 7.595370 4.078214 1.344813 4.035934 4.683796 29 C 7.843977 3.617370 2.352933 4.949673 5.156121 30 C 6.931671 2.343710 3.610208 4.799896 4.715291 31 C 5.611305 1.354449 4.068829 3.688062 3.682866 32 H 8.006223 6.920093 6.824101 4.796521 3.125377 33 H 6.777318 3.412973 5.101472 4.320117 2.136046 34 H 4.099656 4.781321 5.739715 0.977952 3.249239 35 H 2.845764 2.292929 6.231487 3.357343 4.114234 36 H 2.448638 7.257175 10.606039 6.041053 6.850914 37 H 4.423486 8.746215 11.360742 6.574364 7.303733 38 H 6.770151 10.822124 12.673515 7.979763 8.812513 39 H 7.122455 9.755173 9.735911 5.795213 7.480214 40 H 4.926386 7.377027 7.952709 3.622154 5.632483 41 H 6.561032 4.513746 2.589579 2.251080 3.782816 42 H 8.877439 4.504732 2.597745 5.994054 6.125567 43 H 7.374025 2.555509 4.510054 5.769469 5.444453 44 H 4.150913 2.316394 6.159101 3.361913 2.072229 45 H 3.497181 3.845946 6.772785 2.721311 2.044502 46 H 4.208560 4.651748 5.471353 2.630555 5.189759 47 H 3.463574 4.388970 6.572892 3.945722 5.962609 48 H 4.611338 3.467625 4.882036 3.365500 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452144 6.445486 0.000000 9 N 9.194182 11.289334 7.632531 0.000000 10 C 1.321798 1.358184 5.749164 9.975191 0.000000 11 C 2.203554 1.322366 5.676380 11.356515 2.087228 12 C 2.434862 3.603311 3.376472 10.049292 3.473816 13 C 3.298091 4.422536 2.970549 10.011859 4.295826 14 C 4.612020 5.903614 2.477602 10.051378 5.733521 15 C 5.743599 6.945545 3.172195 10.364925 6.792530 16 C 4.717506 6.437269 1.305051 8.894119 5.990999 17 C 6.038093 8.044200 2.306733 7.760540 7.353806 18 C 5.252316 7.378255 1.378668 6.862485 6.559808 19 C 8.260825 10.413058 6.486683 1.163207 9.126362 20 C 5.642940 7.882572 2.462903 5.393135 6.869016 21 C 6.554858 8.806677 3.732665 4.832390 7.735691 22 C 7.280163 9.531964 4.877862 3.510297 8.354422 23 C 7.206686 9.422342 5.089875 2.592217 8.190391 24 C 6.385049 8.561762 4.252114 3.510859 7.372483 25 C 5.551907 7.754333 2.871207 4.833520 6.671789 26 C 4.023917 4.382679 4.427096 11.345578 4.659761 27 C 4.398090 4.502565 5.182015 11.509337 4.788099 28 C 5.483880 5.080372 6.531500 12.822292 5.635652 29 C 6.176479 5.530745 7.208143 13.915502 6.306692 30 C 5.916761 5.429107 6.690579 13.790420 6.209232 31 C 4.909443 4.874147 5.366035 12.572131 5.435016 32 H 2.101052 2.151162 6.370109 9.682723 1.081941 33 H 3.232416 2.149299 6.169763 12.299449 3.147101 34 H 3.261665 5.056534 1.907532 8.163380 4.409285 35 H 5.086755 6.131426 3.322089 10.947843 6.144543 36 H 6.908205 8.932364 3.350784 7.717408 8.207350 37 H 6.921604 9.124647 4.073557 5.635894 8.124947 38 H 8.109953 10.340831 5.835965 3.493170 9.151706 39 H 6.645529 8.712889 4.891956 3.494530 7.514817 40 H 5.142432 7.241761 2.525455 5.647406 6.240638 41 H 4.189435 4.576487 4.923843 10.699630 4.596048 42 H 7.124392 6.257650 8.281159 14.916485 7.132423 43 H 6.713671 6.094991 7.452705 14.704908 6.976491 44 H 3.262704 3.955248 4.086065 10.979045 4.118072 45 H 2.525006 4.187243 2.767028 9.223837 3.752445 46 H 5.647731 6.984998 2.990144 9.638215 6.683365 47 H 6.642703 7.932483 3.470399 10.546323 7.752721 48 H 6.086801 6.954805 4.179239 11.326937 6.993741 11 12 13 14 15 11 C 0.000000 12 C 2.523879 0.000000 13 C 3.392786 1.554162 0.000000 14 C 4.798793 2.543869 1.566111 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454478 2.969530 2.522589 1.504339 2.481250 17 C 7.214510 4.789575 4.817752 3.915582 4.672545 18 C 6.680918 4.387811 4.270177 3.670775 4.346691 19 C 10.394030 8.972118 8.928139 8.919974 9.263357 20 C 7.400041 5.369041 5.282862 4.933551 5.478282 21 C 8.386728 6.411956 6.528412 6.146323 6.769052 22 C 9.268831 7.492083 7.595009 7.344622 7.885173 23 C 9.275134 7.683458 7.629097 7.543389 7.934252 24 C 8.392752 6.839706 6.597969 6.599045 6.872918 25 C 7.414277 5.641189 5.342739 5.237067 5.562493 26 C 3.319159 2.518455 1.525002 2.538016 2.997944 27 C 3.751914 3.587983 2.534604 3.622771 3.664314 28 C 4.416149 4.729776 3.809703 4.770112 4.655305 29 C 4.715280 5.090076 4.354538 5.125925 5.093463 30 C 4.372317 4.400179 3.851719 4.424441 4.634187 31 C 3.676380 3.114031 2.564716 3.127937 3.614970 32 H 3.132196 4.460723 5.220271 6.637598 7.643324 33 H 1.081055 2.858751 3.601235 4.874314 5.925269 34 H 4.413563 2.665750 1.923669 2.470582 3.066006 35 H 4.906280 2.736233 2.168903 1.093369 2.154248 36 H 8.131687 5.747499 5.877045 4.951739 5.671666 37 H 8.625667 6.565008 6.820764 6.312915 7.046774 38 H 10.103983 8.352864 8.556577 8.275346 8.863555 39 H 8.645562 7.296854 6.939092 7.074738 7.214801 40 H 6.868778 5.155079 4.627063 4.613625 4.791232 41 H 4.046729 3.828667 2.726204 3.862665 3.817594 42 H 5.547979 6.138376 5.438428 6.176501 6.056776 43 H 5.013802 5.081045 4.701132 5.099701 5.346579 44 H 2.717333 1.091099 2.189648 2.811381 4.223505 45 H 3.299566 1.091280 2.177375 2.732849 4.178950 46 H 6.091050 4.227282 2.788535 2.170420 1.092465 47 H 6.849697 4.710596 3.515006 2.171285 1.092981 48 H 5.882890 4.241253 2.831550 2.175057 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740345 6.610931 5.699282 0.000000 20 C 3.597314 2.535713 1.469441 4.229928 0.000000 21 C 4.722672 3.028539 2.502849 3.717705 1.403228 22 C 5.979270 4.406297 3.774384 2.452351 2.424895 23 C 6.327711 5.206824 4.270280 1.429010 2.800919 24 C 5.545461 4.944581 3.764668 2.452433 2.425320 25 C 4.161913 3.764117 2.486909 3.718390 1.402643 26 C 3.865293 6.247921 5.756196 10.290625 6.763112 27 C 4.872058 7.236185 6.550398 10.519832 7.365673 28 C 6.126846 8.529529 7.903409 11.853940 8.745432 29 C 6.579270 8.992558 8.553450 12.907471 9.546687 30 C 5.875428 8.224404 7.967957 12.731073 9.097499 31 C 4.534316 6.862772 6.616158 11.491840 7.770059 32 H 6.777154 7.955838 7.073324 8.927527 7.172853 33 H 5.731593 7.623533 7.225588 11.306875 8.092759 34 H 2.423629 4.173434 3.158325 7.100118 3.772282 35 H 2.119431 4.264631 4.333169 9.802872 5.702967 36 H 3.491731 1.080602 2.216020 6.607628 2.940731 37 H 4.829028 2.741443 2.729872 4.583059 2.163392 38 H 6.866433 5.069171 4.648110 2.675454 3.408065 39 H 6.187446 5.883548 4.634032 2.675957 3.408612 40 H 3.784434 4.035269 2.687821 4.592465 2.152603 41 H 4.888072 7.130894 6.269362 9.753106 6.897773 42 H 7.643359 10.059188 9.629701 13.924464 10.616719 43 H 6.521784 8.787396 8.671926 13.627391 9.876308 44 H 3.380026 5.139839 5.009033 9.885506 6.130893 45 H 2.556546 3.927177 3.540218 8.132964 4.485836 46 H 2.766991 4.796191 4.187625 8.573784 5.083968 47 H 2.690433 4.482098 4.395338 9.435775 5.582006 48 H 3.436359 5.706852 5.403204 10.241527 6.526187 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415812 2.790332 2.411569 1.386182 0.000000 26 C 8.036510 9.077486 9.031292 7.922563 6.712381 27 C 8.698305 9.605528 9.359315 8.136998 7.052960 28 C 10.081554 10.988755 10.717741 9.473244 8.413831 29 C 10.846856 11.853734 11.708785 10.518597 9.377751 30 C 10.332385 11.439414 11.457474 10.361839 9.131765 31 C 8.979021 10.110048 10.189910 9.146949 7.885044 32 H 7.948587 8.400516 8.133042 7.369600 6.859087 33 H 9.105777 10.072892 10.137595 9.239082 8.180518 34 H 5.103369 5.998970 5.846450 4.729972 3.535816 35 H 6.804431 8.074379 8.403213 7.546279 6.171283 36 H 2.932181 4.252790 5.275708 5.288986 4.291954 37 H 1.085012 2.132904 3.389739 3.875431 3.404305 38 H 2.147023 1.084641 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394876 2.142716 1.084191 41 H 8.247813 9.040408 8.663098 7.389015 6.406302 42 H 11.923924 12.919701 12.745680 11.534786 10.415933 43 H 11.065150 12.224377 12.325188 11.275107 10.012317 44 H 7.095425 8.254162 8.567455 7.791210 6.554826 45 H 5.426227 6.526890 6.825821 6.107370 4.917493 46 H 6.440717 7.428292 7.307528 6.150611 4.920049 47 H 6.779446 7.936216 8.091726 7.127032 5.814693 48 H 7.831961 8.934992 8.935012 7.822211 6.540000 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410277 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446002 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627988 5.616707 6.436723 7.198470 7.208000 33 H 3.174156 3.707444 4.121324 4.109441 3.623699 34 H 3.195861 3.611646 4.996589 5.879350 5.635698 35 H 2.766227 4.043980 5.002082 5.059838 4.106757 36 H 7.302191 8.312494 9.600771 10.033369 9.220647 37 H 8.340803 9.144014 10.514632 11.166507 10.527548 38 H 10.055819 10.629527 12.015119 12.850833 12.390403 39 H 8.144723 8.174133 9.455670 10.593204 10.578445 40 H 5.893464 6.117388 7.455262 8.467868 8.313810 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164476 1.084428 44 H 2.745631 3.996901 4.937657 4.995540 4.059906 45 H 3.463034 4.490937 5.717387 6.142529 5.438015 46 H 3.324184 3.653422 4.731973 5.436500 5.219831 47 H 4.007340 4.726414 5.637042 5.956986 5.402454 48 H 2.666403 3.192178 3.926342 4.232175 3.842973 31 32 33 34 35 31 C 0.000000 32 H 6.472051 0.000000 33 H 3.117154 4.163173 0.000000 34 H 4.434973 5.040345 4.990449 0.000000 35 H 2.835356 7.123709 4.775670 3.474749 0.000000 36 H 7.860927 8.760515 8.544712 5.216192 5.207826 37 H 9.150464 8.403974 9.278610 5.631725 6.818172 38 H 11.044804 9.155601 10.911045 7.022460 8.942690 39 H 9.441211 7.423552 9.517809 5.019198 8.084076 40 H 7.126823 6.494732 7.597331 2.752197 5.630471 41 H 3.369651 5.280873 4.269633 3.172571 4.523801 42 H 3.390748 7.979729 4.876529 6.933493 6.066629 43 H 2.136503 7.996118 4.120412 6.556913 4.579105 44 H 2.813045 5.156229 2.674052 3.644863 2.556620 45 H 4.109389 4.602893 3.785357 2.558482 3.022905 46 H 4.246921 7.426689 6.270243 2.646009 3.063027 47 H 4.426124 8.601589 6.839888 3.874274 2.512200 48 H 3.062284 7.887504 5.749367 3.741833 2.475650 36 37 38 39 40 36 H 0.000000 37 H 2.312192 0.000000 38 H 4.712204 2.456518 0.000000 39 H 6.302926 4.960174 4.306913 0.000000 40 H 4.764164 4.301287 4.959124 2.472273 0.000000 41 H 8.207926 8.804240 10.086131 7.324542 5.425968 42 H 11.096119 12.249557 13.922181 11.567783 9.485710 43 H 9.734639 11.177354 13.144277 11.543727 9.235768 44 H 6.030748 7.107400 9.061471 8.306309 6.113476 45 H 4.832561 5.528812 7.345194 6.678574 4.606626 46 H 5.807111 6.876338 8.453216 6.377308 4.041508 47 H 5.372204 6.964981 8.864931 7.545711 5.158391 48 H 6.702995 8.111940 9.924033 8.087220 5.702663 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482160 5.995956 4.538493 0.000000 45 H 4.566547 7.201893 6.089711 1.771813 0.000000 46 H 3.494506 6.390620 6.054382 4.766713 4.410453 47 H 4.896097 6.870030 5.981424 4.905116 4.824664 48 H 3.557296 5.128253 4.538809 4.413943 4.738974 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293474 0.0722067 0.0655497 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671505307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000100 -0.000001 0.000009 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2772. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 2754 2737. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2772. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2435 566. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 4 cycles NFock= 4 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 -0.000000255 0.000000629 0.000000471 2 9 0.000000333 0.000001073 0.000000620 3 9 -0.000000365 0.000000427 -0.000000191 4 8 0.000000080 -0.000000020 -0.000000764 5 7 0.000000510 -0.000000188 0.000000289 6 7 0.000000859 -0.000000417 0.000000259 7 7 0.000001272 -0.000000503 0.000000151 8 7 -0.000000727 0.000000263 -0.000000465 9 7 -0.000000591 -0.000001877 -0.000001327 10 6 0.000000751 -0.000001038 0.000000291 11 6 0.000000769 -0.000000159 0.000000975 12 6 0.000000747 -0.000000256 0.000000236 13 6 0.000000139 0.000001237 0.000000032 14 6 -0.000000316 0.000000442 0.000000225 15 6 -0.000000564 0.000000795 0.000000094 16 6 0.000000572 0.000000007 0.000000183 17 6 -0.000000123 0.000000425 -0.000000096 18 6 -0.000000062 -0.000000180 0.000000133 19 6 -0.000000047 -0.000001925 -0.000000680 20 6 -0.000000200 -0.000000485 -0.000000233 21 6 -0.000000086 -0.000000608 -0.000000546 22 6 0.000000205 -0.000001123 -0.000000678 23 6 -0.000000580 -0.000001163 -0.000000680 24 6 -0.000000672 -0.000001109 -0.000000856 25 6 -0.000000365 -0.000000830 -0.000000487 26 6 0.000000008 0.000000403 0.000000336 27 6 -0.000000130 0.000000299 -0.000000057 28 6 -0.000000459 0.000000459 0.000000311 29 6 0.000000006 0.000001010 0.000000274 30 6 0.000000150 0.000001045 0.000000469 31 6 -0.000000067 0.000000958 0.000000519 32 1 0.000001039 -0.000001078 0.000000061 33 1 0.000000838 0.000000278 0.000000532 34 1 -0.000000267 -0.000000421 0.000000541 35 1 -0.000000060 0.000001041 0.000000364 36 1 0.000000140 0.000000270 0.000000220 37 1 0.000000111 -0.000000389 -0.000000110 38 1 0.000000044 -0.000001149 -0.000000481 39 1 -0.000000608 -0.000001327 -0.000000900 40 1 -0.000000552 -0.000000594 -0.000000613 41 1 -0.000000328 0.000000095 -0.000000183 42 1 -0.000000132 0.000001039 0.000000403 43 1 0.000000184 0.000001394 0.000000740 44 1 0.000000631 0.000000530 0.000000451 45 1 0.000000523 0.000000103 0.000000400 46 1 -0.000000817 0.000000583 -0.000000267 47 1 -0.000000840 0.000000986 -0.000000024 48 1 -0.000000696 0.000001049 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001925 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000758 RMS 0.000000123 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= 5.00D-11 DEPred=-4.54D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 Eigenvalues --- 0.00187 0.00265 0.00303 0.00396 0.00488 Eigenvalues --- 0.00798 0.00949 0.01222 0.01435 0.01639 Eigenvalues --- 0.01800 0.01936 0.02048 0.02068 0.02069 Eigenvalues --- 0.02129 0.02140 0.02162 0.02180 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02252 0.02254 0.02274 0.02299 0.02396 Eigenvalues --- 0.02486 0.02527 0.03114 0.04634 0.04636 Eigenvalues --- 0.04923 0.05119 0.05460 0.05539 0.05583 Eigenvalues --- 0.05741 0.06023 0.06563 0.06705 0.07162 Eigenvalues --- 0.07426 0.08556 0.08584 0.09867 0.12615 Eigenvalues --- 0.15012 0.15574 0.15806 0.15883 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16018 0.16116 0.16196 0.16886 0.18507 Eigenvalues --- 0.18964 0.19281 0.20860 0.22010 0.22131 Eigenvalues --- 0.22302 0.22979 0.23009 0.23360 0.23873 Eigenvalues --- 0.23959 0.24568 0.24805 0.24853 0.24975 Eigenvalues --- 0.25078 0.25128 0.25816 0.26165 0.26663 Eigenvalues --- 0.27425 0.29337 0.29466 0.29506 0.31119 Eigenvalues --- 0.32439 0.33465 0.34451 0.34514 0.34522 Eigenvalues --- 0.34615 0.34688 0.34831 0.35309 0.35360 Eigenvalues --- 0.35415 0.35441 0.35475 0.35491 0.35618 Eigenvalues --- 0.35691 0.35963 0.36094 0.36421 0.36990 Eigenvalues --- 0.39636 0.40479 0.41019 0.41811 0.42340 Eigenvalues --- 0.42890 0.44262 0.45362 0.45797 0.46520 Eigenvalues --- 0.46735 0.46825 0.47481 0.47552 0.47887 Eigenvalues --- 0.48000 0.48418 0.49164 0.50882 0.51409 Eigenvalues --- 0.52342 0.53760 0.54098 0.56048 0.59256 Eigenvalues --- 0.63880 0.67908 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-2.69352085D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43517 0.56483 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 -0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 -0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 -0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 -0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 -0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 -0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 -0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 -0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 -0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 -0.00000 0.00000 0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 -0.00000 -0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 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 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 -0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 -0.00000 0.00000 2.70044 R33 2.65172 -0.00000 -0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 -0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 -0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 0.00000 0.00000 -0.00000 0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 -0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 -0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 -0.00000 -0.00000 -0.00000 -0.00000 2.61983 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 2.61857 0.00000 0.00000 -0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 -0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 0.00000 -0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 -0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 -0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 -0.00000 -0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 -0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 -0.00000 -0.00000 0.00000 0.00000 1.96962 A16 1.89717 0.00000 -0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 0.00000 -0.00000 -0.00000 -0.00000 1.92888 A19 1.91187 0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91734 A22 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A23 1.87227 -0.00000 -0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 -0.00000 -0.00000 0.00000 -0.00000 1.90638 A25 1.91545 -0.00000 -0.00000 0.00000 -0.00000 1.91545 A26 1.92644 0.00000 0.00000 -0.00000 0.00000 1.92644 A27 1.94742 0.00000 -0.00000 -0.00000 -0.00000 1.94742 A28 1.92804 -0.00000 -0.00000 0.00000 -0.00000 1.92804 A29 1.88425 0.00000 -0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 0.00000 0.00000 -0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 0.00000 -0.00000 0.00000 -0.00000 1.89038 A33 1.92495 0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 -0.00000 -0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 -0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 -0.00000 0.00000 -0.00000 1.89610 A38 1.88900 0.00000 -0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 -0.00000 -0.00000 -0.00000 1.98195 A40 2.14387 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 -0.00000 -0.00000 0.00000 0.00000 1.92820 A43 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 -0.00000 -0.00000 -0.00000 2.24931 A45 1.98955 -0.00000 0.00000 -0.00000 0.00000 1.98955 A46 2.08872 -0.00000 -0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 -0.00000 -0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 0.00000 -0.00000 0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 -0.00000 0.00000 2.07441 A51 2.10888 -0.00000 -0.00000 0.00000 -0.00000 2.10888 A52 2.09874 0.00000 -0.00000 0.00000 -0.00000 2.09874 A53 2.07541 0.00000 0.00000 -0.00000 0.00000 2.07541 A54 2.09036 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.918116D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965469 7.979397 6.699125 2 9 0 -1.993581 10.817067 2.790057 3 9 0 2.391067 9.345614 -0.041707 4 8 0 1.083798 8.428320 4.480290 5 7 0 1.110960 11.214360 5.090821 6 7 0 2.125219 10.941070 5.939608 7 7 0 2.681787 12.650532 4.565839 8 7 0 -0.489280 7.380121 6.492286 9 7 0 3.766225 4.199900 11.972465 10 6 0 3.039718 11.827087 5.584901 11 6 0 1.460321 12.231186 4.281548 12 6 0 -0.109727 10.439029 5.114063 13 6 0 -0.053224 9.196328 4.182442 14 6 0 -1.352497 8.344430 4.379592 15 6 0 -1.369608 7.119283 3.455864 16 6 0 -1.475245 7.895625 5.810166 17 6 0 -2.183636 7.277659 8.054234 18 6 0 -0.864001 7.030448 7.772144 19 6 0 2.981156 4.681965 11.262302 20 6 0 0.123673 6.433771 8.681944 21 6 0 -0.110561 6.363008 10.063672 22 6 0 0.820035 5.787174 10.912887 23 6 0 2.016349 5.273830 10.389999 24 6 0 2.265953 5.345826 9.012369 25 6 0 1.325544 5.921066 8.171995 26 6 0 0.071675 9.646019 2.730612 27 6 0 1.188205 9.284987 1.974454 28 6 0 1.302791 9.709705 0.659446 29 6 0 0.338847 10.493361 0.044086 30 6 0 -0.779692 10.860648 0.785675 31 6 0 -0.892152 10.436133 2.099931 32 1 0 3.997092 11.884031 6.085690 33 1 0 0.802725 12.631579 3.522646 34 1 0 0.898811 7.980895 5.329985 35 1 0 -2.210897 8.979293 4.143892 36 1 0 -2.733832 7.070000 8.960800 37 1 0 -1.020662 6.776410 10.485651 38 1 0 0.630852 5.739905 11.979856 39 1 0 3.190937 4.948829 8.607963 40 1 0 1.514069 5.969945 7.105440 41 1 0 1.960918 8.672298 2.421530 42 1 0 0.461924 10.806399 -0.986581 43 1 0 -1.566285 11.471856 0.357098 44 1 0 -0.941648 11.087929 4.835972 45 1 0 -0.251914 10.115154 6.146429 46 1 0 -0.489824 6.497038 3.635505 47 1 0 -2.264913 6.519249 3.637506 48 1 0 -1.371365 7.427253 2.407461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927245 0.000000 3 F 8.717674 5.423025 0.000000 4 O 4.639108 4.246559 4.795711 0.000000 5 N 5.446916 3.884524 5.610145 2.852280 0.000000 6 N 5.938306 5.186478 6.196150 3.086758 1.350499 7 N 7.632948 5.326731 5.677718 4.515303 2.192189 8 N 2.556056 5.270865 7.406256 2.760693 4.384776 9 N 9.349247 12.699562 13.141909 9.011528 10.178906 10 C 7.218620 5.845117 6.183621 4.073991 2.083184 11 C 6.596211 4.019169 5.280468 3.826625 1.345701 12 C 4.088700 3.015431 5.833652 2.422627 1.446290 13 C 4.036804 2.886263 4.882651 1.404054 2.500586 14 C 2.848712 3.008578 5.879160 2.439818 3.848502 15 C 3.715550 3.808707 5.597520 2.963483 5.059245 16 C 1.737248 4.233740 7.162071 2.932752 4.268479 17 C 1.714648 6.346265 9.526206 4.977270 5.927376 18 C 2.543235 6.358902 8.775633 4.072379 5.347438 19 C 8.188895 11.583023 12.242486 7.976894 9.179162 20 C 3.982879 7.642668 9.472169 4.749100 6.060109 21 C 4.699297 8.734408 10.829255 6.071751 7.053863 22 C 6.073851 9.959750 11.624705 6.958701 7.964637 23 C 6.764699 10.225758 11.204478 6.763514 8.011923 24 C 6.297188 9.316398 9.899003 5.607049 7.152080 25 C 4.981853 7.997041 8.962576 4.469166 6.128511 26 C 5.267918 2.374904 3.627062 2.359779 3.018343 27 C 6.424958 3.624395 2.348501 2.650282 3.666087 28 C 7.595375 4.078214 1.344813 4.035933 4.683788 29 C 7.843982 3.617370 2.352932 4.949672 5.156116 30 C 6.931675 2.343710 3.610208 4.799895 4.715290 31 C 5.611308 1.354449 4.068829 3.688062 3.682868 32 H 8.006229 6.920099 6.824065 4.796511 3.125377 33 H 6.777322 3.412985 5.101471 4.320124 2.136046 34 H 4.099659 4.781322 5.739718 0.977953 3.249232 35 H 2.845766 2.292926 6.231493 3.357343 4.114235 36 H 2.448639 7.257172 10.606043 6.041052 6.850904 37 H 4.423486 8.746179 11.360720 6.574338 7.303657 38 H 6.770152 10.822089 12.673495 7.979738 8.812432 39 H 7.122453 9.755177 9.735928 5.795220 7.480206 40 H 4.926383 7.377041 7.952734 3.622175 5.632502 41 H 6.561037 4.513747 2.589579 2.251079 3.782806 42 H 8.877445 4.504732 2.597744 5.994053 6.125561 43 H 7.374028 2.555508 4.510054 5.769469 5.444454 44 H 4.150922 2.316397 6.159091 3.361913 2.072228 45 H 3.497185 3.845948 6.772782 2.721315 2.044502 46 H 4.208559 4.651743 5.471363 2.630551 5.189757 47 H 3.463570 4.388967 6.572907 3.945720 5.962609 48 H 4.611335 3.467618 4.882052 3.365499 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452125 6.445471 0.000000 9 N 9.194110 11.289256 7.632529 0.000000 10 C 1.321798 1.358184 5.749146 9.975107 0.000000 11 C 2.203554 1.322366 5.676367 11.356450 2.087228 12 C 2.434862 3.603310 3.376459 10.049250 3.473816 13 C 3.298086 4.422534 2.970544 10.011841 4.295821 14 C 4.612017 5.903613 2.477602 10.051377 5.733517 15 C 5.743592 6.945542 3.172203 10.364945 6.792523 16 C 4.717503 6.437267 1.305051 8.894118 5.990996 17 C 6.038084 8.044190 2.306733 7.760540 7.353796 18 C 5.252295 7.378235 1.378668 6.862484 6.559787 19 C 8.260757 10.412987 6.486682 1.163207 9.126285 20 C 5.642902 7.882536 2.462903 5.393135 6.868977 21 C 6.554790 8.806607 3.732660 4.832391 7.735619 22 C 7.280087 9.531884 4.877858 3.510297 8.354338 23 C 7.206625 9.422281 5.089873 2.592217 8.190325 24 C 6.385016 8.561733 4.252116 3.510859 7.372448 25 C 5.551889 7.754319 2.871211 4.833520 6.671771 26 C 4.023910 4.382675 4.427093 11.345562 4.659753 27 C 4.398074 4.502551 5.182015 11.509324 4.788080 28 C 5.483863 5.080354 6.531501 12.822280 5.635630 29 C 6.176467 5.530733 7.208144 13.915488 6.306676 30 C 5.916756 5.429103 6.690577 13.790403 6.209225 31 C 4.909441 4.874147 5.366031 12.572113 5.435014 32 H 2.101052 2.151162 6.370091 9.682628 1.081941 33 H 3.232416 2.149299 6.169753 12.299390 3.147101 34 H 3.261649 5.056524 1.907529 8.163365 4.409270 35 H 5.086754 6.131427 3.322087 10.947837 6.144542 36 H 6.908196 8.932354 3.350784 7.717406 8.207341 37 H 6.921522 9.124561 4.073548 5.635895 8.124861 38 H 8.109861 10.340732 5.835960 3.493170 9.151604 39 H 6.645512 8.712877 4.891960 3.494528 7.514799 40 H 5.142447 7.241780 2.525463 5.647406 6.240653 41 H 4.189414 4.576468 4.923844 10.699619 4.596023 42 H 7.124379 6.257634 8.281160 14.916471 7.132405 43 H 6.713669 6.094989 7.452702 14.704890 6.976488 44 H 3.262706 3.955247 4.086055 10.979005 4.118073 45 H 2.525010 4.187244 2.767013 9.223794 3.752449 46 H 5.647722 6.984992 2.990156 9.638242 6.683355 47 H 6.642698 7.932482 3.470409 10.546353 7.752716 48 H 6.086795 6.954803 4.179245 11.326957 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392788 1.554162 0.000000 14 C 4.798795 2.543869 1.566112 0.000000 15 C 5.901000 3.918882 2.564156 1.534454 0.000000 16 C 5.454477 2.969529 2.522590 1.504339 2.481251 17 C 7.214500 4.789568 4.817750 3.915582 4.672550 18 C 6.680899 4.387796 4.270171 3.670775 4.346701 19 C 10.393970 8.972079 8.928122 8.919972 9.263377 20 C 7.400009 5.369016 5.282852 4.933551 5.478296 21 C 8.386665 6.411909 6.528389 6.146317 6.769068 22 C 9.268760 7.492034 7.594985 7.344617 7.885191 23 C 9.275082 7.683422 7.629082 7.543388 7.934269 24 C 8.392729 6.839691 6.597966 6.599048 6.872933 25 C 7.414267 5.641182 5.342740 5.237071 5.562505 26 C 3.319161 2.518454 1.525002 2.538018 2.997946 27 C 3.751909 3.587979 2.534604 3.622775 3.664321 28 C 4.416141 4.729771 3.809702 4.770117 4.655315 29 C 4.715276 5.090073 4.354538 5.125930 5.093471 30 C 4.372318 4.400178 3.851719 4.424443 4.634190 31 C 3.676384 3.114031 2.564716 3.127937 3.614970 32 H 3.132196 4.460723 5.220264 6.637593 7.643315 33 H 1.081055 2.858750 3.601240 4.874319 5.925276 34 H 4.413558 2.665745 1.923670 2.470585 3.066012 35 H 4.906282 2.736234 2.168904 1.093369 2.154248 36 H 8.131677 5.747492 5.877044 4.951740 5.671672 37 H 8.625587 6.564947 6.820732 6.312904 7.046789 38 H 10.103895 8.352804 8.556546 8.275339 8.863575 39 H 8.645555 7.296850 6.939097 7.074745 7.214815 40 H 6.868799 5.155095 4.627080 4.613635 4.791240 41 H 4.046721 3.828661 2.726203 3.862670 3.817604 42 H 5.547973 6.138372 5.438428 6.176506 6.056785 43 H 5.013805 5.081045 4.701132 5.099702 5.346581 44 H 2.717329 1.091099 2.189647 2.811382 4.223505 45 H 3.299564 1.091280 2.177376 2.732849 4.178950 46 H 6.091050 4.227280 2.788534 2.170420 1.092464 47 H 6.849700 4.710597 3.515007 2.171285 1.092981 48 H 5.882893 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722668 3.028543 2.502848 3.717706 1.403228 22 C 5.979267 4.406300 3.774383 2.452351 2.424895 23 C 6.327710 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944577 3.764668 2.452433 2.425319 25 C 4.161915 3.764114 2.486908 3.718390 1.402643 26 C 3.865294 6.247920 5.756192 10.290610 6.763105 27 C 4.872061 7.236187 6.550398 10.519820 7.365669 28 C 6.126850 8.529531 7.903410 11.853929 8.745429 29 C 6.579274 8.992559 8.553449 12.907459 9.546682 30 C 5.875429 8.224404 7.967954 12.731058 9.097492 31 C 4.534316 6.862770 6.616154 11.491824 7.770051 32 H 6.777150 7.955829 7.073303 8.927441 7.172812 33 H 5.731593 7.623523 7.225572 11.306822 8.092730 34 H 2.423631 4.173433 3.158322 7.100105 3.772274 35 H 2.119431 4.264630 4.333167 9.802867 5.702964 36 H 3.491732 1.080602 2.216018 6.607626 2.940729 37 H 4.829021 2.741450 2.729871 4.583060 2.163392 38 H 6.866428 5.069175 4.648109 2.675454 3.408065 39 H 6.187449 5.883544 4.634032 2.675956 3.408612 40 H 3.784439 4.035262 2.687820 4.592466 2.152603 41 H 4.888076 7.130897 6.269363 9.753097 6.897771 42 H 7.643363 10.059191 9.629701 13.924452 10.616716 43 H 6.521785 8.787395 8.671922 13.627375 9.876301 44 H 3.380027 5.139834 5.009021 9.885468 6.130871 45 H 2.556545 3.927167 3.540199 8.132924 4.485808 46 H 2.766993 4.796199 4.187639 8.573811 5.083987 47 H 2.690434 4.482105 4.395351 9.435803 5.582024 48 H 3.436360 5.706856 5.403212 10.241546 6.526199 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036488 9.077464 9.031279 7.922562 6.712385 27 C 8.698288 9.605510 9.359306 8.137001 7.052967 28 C 10.081538 10.988737 10.717733 9.473249 8.413839 29 C 10.846838 11.853715 11.708776 10.518601 9.377759 30 C 10.332364 11.439392 11.457461 10.361840 9.131769 31 C 8.978998 10.110024 10.189896 9.146948 7.885047 32 H 7.948512 8.400427 8.132968 7.369560 6.859066 33 H 9.105718 10.072827 10.137549 9.239064 8.180512 34 H 5.103350 5.998950 5.846437 4.729970 3.535819 35 H 6.804421 8.074370 8.403208 7.546280 6.171286 36 H 2.932187 4.252794 5.275705 5.288979 4.291946 37 H 1.085012 2.132905 3.389739 3.875431 3.404305 38 H 2.147023 1.084641 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394876 2.142716 1.084191 41 H 8.247798 9.040392 8.663091 7.389020 6.406311 42 H 11.923907 12.919682 12.745671 11.534790 10.415941 43 H 11.065128 12.224353 12.325174 11.275107 10.012321 44 H 7.095381 8.254115 8.567421 7.791196 6.554821 45 H 5.426175 6.526837 6.825784 6.107353 4.917485 46 H 6.440741 7.428319 7.307553 6.150632 4.920066 47 H 6.779473 7.936246 8.091751 7.127049 5.814705 48 H 7.831974 8.935008 8.935030 7.822227 6.540013 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627978 5.616684 6.436697 7.198451 7.207991 33 H 3.174164 3.707449 4.121326 4.109445 3.623707 34 H 3.195862 3.611648 4.996591 5.879352 5.635699 35 H 2.766228 4.043984 5.002087 5.059843 4.106759 36 H 7.302191 8.312495 9.600773 10.033372 9.220648 37 H 8.340772 9.143989 10.514607 11.166479 10.527516 38 H 10.055790 10.629502 12.015094 12.850805 12.390372 39 H 8.144731 8.174145 9.455684 10.593217 10.578454 40 H 5.893483 6.117411 7.455286 8.467890 8.313829 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745627 3.996894 4.937649 4.995533 4.059901 45 H 3.463034 4.490936 5.717384 6.142526 5.438014 46 H 3.324183 3.653427 4.731979 5.436504 5.219832 47 H 4.007342 4.726423 5.637053 5.956996 5.402459 48 H 2.666405 3.192188 3.926354 4.232184 3.842977 31 32 33 34 35 31 C 0.000000 32 H 6.472047 0.000000 33 H 3.117164 4.163172 0.000000 34 H 4.434974 5.040328 4.990449 0.000000 35 H 2.835357 7.123707 4.775674 3.474751 0.000000 36 H 7.860926 8.760507 8.544701 5.216190 5.207827 37 H 9.150431 8.403886 9.278533 5.631700 6.818156 38 H 11.044773 9.155492 10.910963 7.022436 8.942678 39 H 9.441218 7.423528 9.517808 5.019203 8.084081 40 H 7.126841 6.494744 7.597355 2.752217 5.630480 41 H 3.369651 5.280843 4.269634 3.172573 4.523805 42 H 3.390748 7.979707 4.876531 6.933495 6.066634 43 H 2.136503 7.996113 4.120420 6.556914 4.579106 44 H 2.813043 5.156231 2.674045 3.644859 2.556622 45 H 4.109389 4.602897 3.785353 2.558479 3.022904 46 H 4.246919 7.426675 6.270248 2.646016 3.063027 47 H 4.426125 8.601581 6.839896 3.874280 2.512202 48 H 3.062283 7.887494 5.749375 3.741840 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312211 0.000000 38 H 4.712213 2.456519 0.000000 39 H 6.302916 4.960174 4.306913 0.000000 40 H 4.764152 4.301287 4.959124 2.472274 0.000000 41 H 8.207928 8.804218 10.086109 7.324556 5.425993 42 H 11.096122 12.249529 13.922154 11.567796 9.485732 43 H 9.734639 11.177321 13.144245 11.543735 9.235786 44 H 6.030744 7.107342 9.061412 8.306306 6.113492 45 H 4.832552 5.528746 7.345131 6.678569 4.606643 46 H 5.807119 6.876361 8.453245 6.377326 4.041518 47 H 5.372213 6.965011 8.864966 7.545724 5.158392 48 H 6.703000 8.111951 9.924049 8.087237 5.702674 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482152 5.995948 4.538490 0.000000 45 H 4.566545 7.201890 6.089710 1.771813 0.000000 46 H 3.494513 6.390625 6.054382 4.766712 4.410454 47 H 4.896107 6.870042 5.981428 4.905118 4.824665 48 H 3.557308 5.128264 4.538811 4.413941 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293475 0.0722071 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1685395652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000060 -0.000003 -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 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2865 2405. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1021. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2865 2405. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000077 0.000000731 0.000000305 2 9 0.000000285 0.000001089 0.000000682 3 9 -0.000000446 0.000000374 -0.000000107 4 8 -0.000000167 -0.000000084 -0.000000105 5 7 0.000000784 -0.000000069 0.000000301 6 7 0.000000757 -0.000000578 0.000000218 7 7 0.000000958 -0.000000484 0.000000295 8 7 -0.000000318 0.000000098 -0.000000167 9 7 -0.000000447 -0.000002006 -0.000001181 10 6 0.000000925 -0.000000903 0.000000320 11 6 0.000000880 -0.000000072 0.000000514 12 6 0.000000424 0.000000130 0.000000402 13 6 0.000000087 0.000000347 0.000000156 14 6 -0.000000206 0.000000677 0.000000163 15 6 -0.000000609 0.000000790 -0.000000033 16 6 0.000000101 0.000000370 0.000000141 17 6 -0.000000086 0.000000276 0.000000160 18 6 -0.000000105 -0.000000048 -0.000000184 19 6 -0.000000317 -0.000001767 -0.000000911 20 6 -0.000000189 -0.000000510 -0.000000256 21 6 -0.000000073 -0.000000640 -0.000000298 22 6 -0.000000087 -0.000001038 -0.000000539 23 6 -0.000000306 -0.000001287 -0.000000733 24 6 -0.000000466 -0.000001138 -0.000000776 25 6 -0.000000383 -0.000000750 -0.000000600 26 6 -0.000000075 0.000000531 0.000000238 27 6 -0.000000235 0.000000351 0.000000031 28 6 -0.000000216 0.000000510 0.000000089 29 6 -0.000000126 0.000000946 0.000000332 30 6 0.000000091 0.000001094 0.000000505 31 6 0.000000201 0.000000868 0.000000490 32 1 0.000001034 -0.000001116 0.000000115 33 1 0.000000932 0.000000174 0.000000642 34 1 -0.000000167 -0.000000103 -0.000000176 35 1 -0.000000045 0.000000936 0.000000385 36 1 0.000000041 0.000000276 0.000000147 37 1 0.000000128 -0.000000462 -0.000000136 38 1 0.000000014 -0.000001176 -0.000000490 39 1 -0.000000602 -0.000001327 -0.000000950 40 1 -0.000000525 -0.000000600 -0.000000568 41 1 -0.000000321 0.000000062 -0.000000181 42 1 -0.000000141 0.000001047 0.000000371 43 1 0.000000199 0.000001389 0.000000728 44 1 0.000000640 0.000000481 0.000000565 45 1 0.000000531 0.000000040 0.000000335 46 1 -0.000000805 0.000000548 -0.000000251 47 1 -0.000000786 0.000001034 -0.000000016 48 1 -0.000000684 0.000000990 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002006 RMS 0.000000606 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 0.000000029 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 103 DE= -8.09D-11 DEPred=-4.92D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 Eigenvalues --- 0.00186 0.00259 0.00307 0.00392 0.00506 Eigenvalues --- 0.00798 0.00947 0.01207 0.01443 0.01632 Eigenvalues --- 0.01799 0.01932 0.02046 0.02068 0.02077 Eigenvalues --- 0.02129 0.02140 0.02163 0.02179 0.02186 Eigenvalues --- 0.02194 0.02202 0.02210 0.02229 0.02234 Eigenvalues --- 0.02252 0.02254 0.02270 0.02301 0.02399 Eigenvalues --- 0.02486 0.02512 0.03094 0.04638 0.04644 Eigenvalues --- 0.04889 0.05113 0.05466 0.05537 0.05582 Eigenvalues --- 0.05750 0.06021 0.06570 0.06705 0.07162 Eigenvalues --- 0.07423 0.08555 0.08600 0.09884 0.12623 Eigenvalues --- 0.15042 0.15585 0.15803 0.15883 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16018 0.16114 0.16205 0.16920 0.18480 Eigenvalues --- 0.18945 0.19280 0.20801 0.22012 0.22112 Eigenvalues --- 0.22286 0.22981 0.23059 0.23359 0.23876 Eigenvalues --- 0.23972 0.24558 0.24798 0.24851 0.24978 Eigenvalues --- 0.25078 0.25130 0.25822 0.26184 0.26607 Eigenvalues --- 0.27438 0.29306 0.29484 0.29512 0.31138 Eigenvalues --- 0.32480 0.33482 0.34446 0.34488 0.34520 Eigenvalues --- 0.34584 0.34691 0.34800 0.35308 0.35362 Eigenvalues --- 0.35415 0.35441 0.35475 0.35491 0.35619 Eigenvalues --- 0.35694 0.35961 0.36083 0.36373 0.37004 Eigenvalues --- 0.39724 0.40415 0.41006 0.41813 0.42342 Eigenvalues --- 0.42878 0.44234 0.45362 0.45762 0.46539 Eigenvalues --- 0.46738 0.46823 0.47494 0.47550 0.47885 Eigenvalues --- 0.47999 0.48429 0.49159 0.50836 0.51431 Eigenvalues --- 0.52342 0.53766 0.54115 0.56073 0.59256 Eigenvalues --- 0.63796 0.67661 1.26101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.33410697D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85582433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 -0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 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 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 -0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 -0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91734 A22 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 -0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A29 1.88425 0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14387 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2.09545 A59 2.09359 -0.00000 0.00000 0.00000 0.00000 2.09359 A60 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 A73 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 A76 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A77 2.11967 0.00000 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D84 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11695 0.00000 0.00000 0.00000 0.00000 -3.11695 D88 0.01525 0.00000 0.00000 0.00000 0.00000 0.01525 D89 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D91 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D94 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D95 -0.00368 0.00000 0.00000 0.00000 0.00000 -0.00368 D96 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13291 -0.00000 0.00000 -0.00000 -0.00000 -3.13291 D99 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D100 0.00489 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D101 -3.12897 0.00000 0.00000 0.00000 0.00000 -3.12897 D102 0.01323 0.00000 0.00000 0.00000 0.00000 0.01324 D103 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000011 0.000004 NO Predicted change in Energy=-2.273822D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965472 7.979391 6.699121 2 9 0 -1.993585 10.817063 2.790059 3 9 0 2.391072 9.345633 -0.041704 4 8 0 1.083795 8.428313 4.480286 5 7 0 1.110960 11.214350 5.090825 6 7 0 2.125218 10.941054 5.939612 7 7 0 2.681793 12.650517 4.565847 8 7 0 -0.489283 7.380115 6.492281 9 7 0 3.766234 4.199924 11.972469 10 6 0 3.039720 11.827068 5.584908 11 6 0 1.460326 12.231176 4.281555 12 6 0 -0.109729 10.439022 5.114064 13 6 0 -0.053227 9.196323 4.182439 14 6 0 -1.352500 8.344425 4.379588 15 6 0 -1.369611 7.119280 3.455857 16 6 0 -1.475248 7.895618 5.810161 17 6 0 -2.183638 7.277655 8.054230 18 6 0 -0.864003 7.030444 7.772141 19 6 0 2.981162 4.681983 11.262305 20 6 0 0.123672 6.433772 8.681941 21 6 0 -0.110556 6.363023 10.063672 22 6 0 0.820041 5.787193 10.912888 23 6 0 2.016353 5.273842 10.390000 24 6 0 2.265951 5.345824 9.012368 25 6 0 1.325539 5.921059 8.171993 26 6 0 0.071673 9.646019 2.730612 27 6 0 1.188205 9.284992 1.974453 28 6 0 1.302794 9.709717 0.659449 29 6 0 0.338849 10.493374 0.044090 30 6 0 -0.779692 10.860655 0.785678 31 6 0 -0.892155 10.436133 2.099932 32 1 0 3.997094 11.884008 6.085698 33 1 0 0.802731 12.631573 3.522653 34 1 0 0.898809 7.980888 5.329981 35 1 0 -2.210900 8.979288 4.143890 36 1 0 -2.733833 7.069998 8.960798 37 1 0 -1.020654 6.776431 10.485650 38 1 0 0.630863 5.739935 11.979858 39 1 0 3.190932 4.948821 8.607962 40 1 0 1.514060 5.969928 7.105437 41 1 0 1.960918 8.672303 2.421529 42 1 0 0.461927 10.806418 -0.986575 43 1 0 -1.566286 11.471864 0.357103 44 1 0 -0.941647 11.087924 4.835973 45 1 0 -0.251918 10.115145 6.146429 46 1 0 -0.489828 6.497035 3.635497 47 1 0 -2.264917 6.519246 3.637499 48 1 0 -1.371369 7.427252 2.407455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927242 0.000000 3 F 8.717677 5.423025 0.000000 4 O 4.639108 4.246559 4.795711 0.000000 5 N 5.446914 3.884529 5.610138 2.852279 0.000000 6 N 5.938302 5.186483 6.196143 3.086756 1.350499 7 N 7.632946 5.326738 5.677702 4.515298 2.192189 8 N 2.556056 5.270862 7.406259 2.760692 4.384770 9 N 9.349247 12.699555 13.141908 9.011524 10.178883 10 C 7.218616 5.845123 6.183610 4.073987 2.083184 11 C 6.596210 4.019176 5.280456 3.826622 1.345701 12 C 4.088699 3.015432 5.833648 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879164 2.439818 3.848502 15 C 3.715551 3.808705 5.597528 2.963482 5.059244 16 C 1.737249 4.233738 7.162074 2.932752 4.268477 17 C 1.714648 6.346262 9.526209 4.977269 5.927370 18 C 2.543235 6.358898 8.775636 4.072378 5.347429 19 C 8.188895 11.583017 12.242486 7.976890 9.179141 20 C 3.982879 7.642663 9.472171 4.749099 6.060097 21 C 4.699297 8.734399 10.829253 6.071746 7.053841 22 C 6.073851 9.959741 11.624702 6.958696 7.964613 23 C 6.764699 10.225752 11.204479 6.763510 8.011905 24 C 6.297188 9.316397 9.899008 5.607050 7.152070 25 C 4.981853 7.997041 8.962582 4.469168 6.128504 26 C 5.267918 2.374904 3.627062 2.359779 3.018342 27 C 6.424960 3.624395 2.348501 2.650282 3.666083 28 C 7.595378 4.078214 1.344813 4.035933 4.683783 29 C 7.843984 3.617370 2.352932 4.949672 5.156113 30 C 6.931675 2.343710 3.610207 4.799895 4.715290 31 C 5.611307 1.354449 4.068829 3.688062 3.682870 32 H 8.006225 6.920104 6.824053 4.796507 3.125377 33 H 6.777323 3.412994 5.101457 4.320121 2.136046 34 H 4.099659 4.781322 5.739720 0.977953 3.249227 35 H 2.845765 2.292924 6.231496 3.357343 4.114236 36 H 2.448640 7.257168 10.606046 6.041051 6.850896 37 H 4.423486 8.746166 11.360715 6.574330 7.303631 38 H 6.770152 10.822078 12.673490 7.979731 8.812405 39 H 7.122453 9.755177 9.735936 5.795223 7.480200 40 H 4.926382 7.377044 7.952745 3.622182 5.632505 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994053 6.125557 43 H 7.374028 2.555508 4.510054 5.769469 5.444455 44 H 4.150923 2.316399 6.159085 3.361913 2.072228 45 H 3.497182 3.845948 6.772779 2.721316 2.044502 46 H 4.208561 4.651741 5.471371 2.630550 5.189756 47 H 3.463572 4.388964 6.572916 3.945719 5.962609 48 H 4.611336 3.467616 4.882062 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452117 6.445464 0.000000 9 N 9.194082 11.289224 7.632529 0.000000 10 C 1.321798 1.358184 5.749137 9.975073 0.000000 11 C 2.203554 1.322365 5.676361 11.356425 2.087228 12 C 2.434862 3.603310 3.376456 10.049236 3.473816 13 C 3.298085 4.422532 2.970543 10.011835 4.295819 14 C 4.612015 5.903612 2.477602 10.051376 5.733516 15 C 5.743590 6.945540 3.172205 10.364951 6.792520 16 C 4.717499 6.437264 1.305051 8.894117 5.990991 17 C 6.038075 8.044183 2.306734 7.760541 7.353787 18 C 5.252283 7.378225 1.378668 6.862484 6.559775 19 C 8.260731 10.412958 6.486681 1.163207 9.126254 20 C 5.642885 7.882520 2.462903 5.393135 6.868959 21 C 6.554764 8.806581 3.732659 4.832391 7.735590 22 C 7.280057 9.531854 4.877857 3.510297 8.354306 23 C 7.206601 9.422255 5.089873 2.592218 8.190297 24 C 6.385001 8.561718 4.252117 3.510859 7.372430 25 C 5.551879 7.754309 2.871212 4.833520 6.671759 26 C 4.023910 4.382673 4.427093 11.345557 4.659752 27 C 4.398070 4.502542 5.182016 11.509321 4.788073 28 C 5.483858 5.080344 6.531502 12.822277 5.635623 29 C 6.176464 5.530726 7.208145 13.915484 6.306672 30 C 5.916756 5.429103 6.690576 13.790398 6.209225 31 C 4.909442 4.874149 5.366030 12.572107 5.435016 32 H 2.101052 2.151162 6.370081 9.682588 1.081941 33 H 3.232417 2.149299 6.169749 12.299368 3.147101 34 H 3.261643 5.056517 1.907529 8.163361 4.409262 35 H 5.086754 6.131428 3.322087 10.947835 6.144542 36 H 6.908185 8.932345 3.350784 7.717406 8.207330 37 H 6.921492 9.124530 4.073546 5.635895 8.124828 38 H 8.109828 10.340696 5.835958 3.493170 9.151566 39 H 6.645502 8.712866 4.891961 3.494528 7.514786 40 H 5.142447 7.241780 2.525465 5.647407 6.240652 41 H 4.189408 4.576456 4.923846 10.699617 4.596012 42 H 7.124376 6.257627 8.281162 14.916468 7.132400 43 H 6.713671 6.094992 7.452702 14.704884 6.976490 44 H 3.262707 3.955248 4.086054 10.978992 4.118073 45 H 2.525010 4.187244 2.767009 9.223780 3.752449 46 H 5.647718 6.984989 2.990159 9.638251 6.683350 47 H 6.642695 7.932481 3.470411 10.546362 7.752713 48 H 6.086794 6.954802 4.179247 11.326963 6.993733 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392787 1.554162 0.000000 14 C 4.798795 2.543870 1.566113 0.000000 15 C 5.901000 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969528 2.522589 1.504339 2.481251 17 C 7.214494 4.789563 4.817749 3.915583 4.672553 18 C 6.680891 4.387790 4.270169 3.670775 4.346704 19 C 10.393947 8.972066 8.928117 8.919972 9.263383 20 C 7.399996 5.369008 5.282849 4.933551 5.478300 21 C 8.386643 6.411894 6.528382 6.146315 6.769073 22 C 9.268735 7.492018 7.594978 7.344615 7.885197 23 C 9.275062 7.683411 7.629077 7.543388 7.934275 24 C 8.392718 6.839685 6.597965 6.599049 6.872938 25 C 7.414260 5.641180 5.342741 5.237073 5.562509 26 C 3.319160 2.518453 1.525002 2.538018 2.997948 27 C 3.751902 3.587976 2.534604 3.622778 3.664327 28 C 4.416133 4.729768 3.809702 4.770120 4.655321 29 C 4.715270 5.090070 4.354538 5.125932 5.093477 30 C 4.372318 4.400176 3.851719 4.424444 4.634193 31 C 3.676387 3.114031 2.564716 3.127937 3.614971 32 H 3.132196 4.460723 5.220262 6.637591 7.643312 33 H 1.081055 2.858750 3.601239 4.874320 5.925277 34 H 4.413553 2.665743 1.923669 2.470586 3.066013 35 H 4.906284 2.736235 2.168904 1.093369 2.154248 36 H 8.131670 5.747487 5.877042 4.951741 5.671675 37 H 8.625561 6.564928 6.820722 6.312901 7.046793 38 H 10.103865 8.352785 8.556537 8.275337 8.863581 39 H 8.645548 7.296848 6.939098 7.074747 7.214820 40 H 6.868801 5.155100 4.627086 4.613638 4.791242 41 H 4.046711 3.828658 2.726203 3.862673 3.817610 42 H 5.547966 6.138368 5.438428 6.176508 6.056791 43 H 5.013807 5.081044 4.701132 5.099703 5.346583 44 H 2.717330 1.091099 2.189647 2.811383 4.223506 45 H 3.299565 1.091280 2.177376 2.732848 4.178949 46 H 6.091048 4.227280 2.788534 2.170420 1.092464 47 H 6.849700 4.710597 3.515007 2.171285 1.092981 48 H 5.882893 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028543 2.502848 3.717706 1.403227 22 C 5.979266 4.406300 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944577 3.764667 2.452433 2.425319 25 C 4.161916 3.764113 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290606 6.763103 27 C 4.872063 7.236188 6.550398 10.519818 7.365669 28 C 6.126852 8.529533 7.903411 11.853927 8.745429 29 C 6.579275 8.992560 8.553450 12.907456 9.546682 30 C 5.875430 8.224403 7.967954 12.731053 9.097490 31 C 4.534316 6.862768 6.616152 11.491819 7.770048 32 H 6.777145 7.955819 7.073290 8.927404 7.172792 33 H 5.731593 7.623518 7.225565 11.306801 8.092720 34 H 2.423631 4.173433 3.158321 7.100101 3.772273 35 H 2.119431 4.264629 4.333166 9.802866 5.702964 36 H 3.491733 1.080602 2.216018 6.607626 2.940728 37 H 4.829019 2.741452 2.729871 4.583060 2.163391 38 H 6.866427 5.069176 4.648109 2.675454 3.408065 39 H 6.187450 5.883544 4.634032 2.675956 3.408612 40 H 3.784440 4.035261 2.687820 4.592466 2.152603 41 H 4.888078 7.130899 6.269364 9.753095 6.897772 42 H 7.643365 10.059192 9.629702 13.924450 10.616716 43 H 6.521785 8.787394 8.671920 13.627370 9.876299 44 H 3.380028 5.139832 5.009017 9.885457 6.130865 45 H 2.556543 3.927161 3.540193 8.132911 4.485799 46 H 2.766994 4.796203 4.187643 8.573820 5.083993 47 H 2.690435 4.482109 4.395355 9.435812 5.582030 48 H 3.436360 5.706858 5.403215 10.241552 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036482 9.077457 9.031276 7.922563 6.712387 27 C 8.698284 9.605506 9.359304 8.137004 7.052971 28 C 10.081534 10.988733 10.717732 9.473252 8.413844 29 C 10.846833 11.853710 11.708774 10.518603 9.377762 30 C 10.332357 11.439385 11.457458 10.361840 9.131772 31 C 8.978991 10.110017 10.189891 9.146948 7.885048 32 H 7.948480 8.400391 8.132936 7.369539 6.859052 33 H 9.105699 10.072805 10.137531 9.239054 8.180507 34 H 5.103345 5.998945 5.846434 4.729970 3.535820 35 H 6.804418 8.074367 8.403207 7.546280 6.171287 36 H 2.932188 4.252795 5.275705 5.288977 4.291944 37 H 1.085012 2.132905 3.389740 3.875431 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247796 9.040389 8.663091 7.389024 6.406316 42 H 11.923902 12.919677 12.745669 11.534793 10.415945 43 H 11.065121 12.224346 12.325170 11.275107 10.012323 44 H 7.095368 8.254101 8.567411 7.791192 6.554820 45 H 5.426158 6.526820 6.825772 6.107348 4.917483 46 H 6.440748 7.428327 7.307561 6.150638 4.920071 47 H 6.779482 7.936255 8.091759 7.127054 5.814709 48 H 7.831979 8.935013 8.935035 7.822232 6.540017 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627977 5.616678 6.436690 7.198447 7.207991 33 H 3.174162 3.707440 4.121315 4.109437 3.623706 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302190 8.312496 9.600775 10.033372 9.220647 37 H 8.340763 9.143982 10.514600 11.166471 10.527507 38 H 10.055781 10.629495 12.015087 12.850798 12.390363 39 H 8.144734 8.174150 9.455690 10.593222 10.578457 40 H 5.893490 6.117419 7.455295 8.467898 8.313835 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995528 4.059898 45 H 3.463033 4.490934 5.717382 6.142524 5.438013 46 H 3.324184 3.653432 4.731985 5.436509 5.219834 47 H 4.007344 4.726428 5.637060 5.957003 5.402463 48 H 2.666407 3.192195 3.926362 4.232191 3.842980 31 32 33 34 35 31 C 0.000000 32 H 6.472049 0.000000 33 H 3.117166 4.163172 0.000000 34 H 4.434974 5.040319 4.990444 0.000000 35 H 2.835357 7.123707 4.775677 3.474752 0.000000 36 H 7.860924 8.760495 8.544696 5.216190 5.207826 37 H 9.150420 8.403851 9.278510 5.631693 6.818151 38 H 11.044763 9.155450 10.910936 7.022430 8.942674 39 H 9.441220 7.423512 9.517802 5.019205 8.084083 40 H 7.126846 6.494741 7.597358 2.752224 5.630483 41 H 3.369651 5.280833 4.269624 3.172574 4.523808 42 H 3.390748 7.979702 4.876523 6.933496 6.066636 43 H 2.136503 7.996115 4.120421 6.556914 4.579107 44 H 2.813041 5.156232 2.674045 3.644858 2.556624 45 H 4.109389 4.602898 3.785353 2.558478 3.022903 46 H 4.246919 7.426670 6.270247 2.646018 3.063027 47 H 4.426126 8.601577 6.839897 3.874281 2.512202 48 H 3.062284 7.887492 5.749377 3.741842 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312215 0.000000 38 H 4.712215 2.456520 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764150 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804212 10.086103 7.324562 5.426003 42 H 11.096123 12.249522 13.922146 11.567802 9.485740 43 H 9.734638 11.177311 13.144235 11.543738 9.235792 44 H 6.030742 7.107324 9.061394 8.306305 6.113497 45 H 4.832545 5.528725 7.345110 6.678568 4.606647 46 H 5.807123 6.876368 8.453254 6.377332 4.041521 47 H 5.372218 6.965020 8.864977 7.545729 5.158392 48 H 6.703003 8.111954 9.924055 8.087243 5.702677 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482148 5.995943 4.538487 0.000000 45 H 4.566544 7.201887 6.089709 1.771813 0.000000 46 H 3.494519 6.390631 6.054383 4.766712 4.410453 47 H 4.896113 6.870050 5.981431 4.905120 4.824664 48 H 3.557315 5.128272 4.538813 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1691679703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000019 -0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3330 1969. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000017 0.000000720 0.000000274 2 9 0.000000314 0.000001087 0.000000665 3 9 -0.000000424 0.000000328 -0.000000125 4 8 -0.000000185 -0.000000068 -0.000000049 5 7 0.000000765 -0.000000130 0.000000381 6 7 0.000000711 -0.000000577 0.000000157 7 7 0.000001052 -0.000000463 0.000000392 8 7 -0.000000207 0.000000084 -0.000000127 9 7 -0.000000374 -0.000002073 -0.000001106 10 6 0.000000953 -0.000000791 0.000000259 11 6 0.000000852 -0.000000145 0.000000462 12 6 0.000000420 0.000000243 0.000000389 13 6 0.000000037 0.000000153 0.000000140 14 6 -0.000000177 0.000000671 0.000000195 15 6 -0.000000644 0.000000832 -0.000000052 16 6 -0.000000122 0.000000482 0.000000149 17 6 -0.000000080 0.000000289 0.000000124 18 6 -0.000000121 -0.000000044 -0.000000163 19 6 -0.000000648 -0.000001540 -0.000001221 20 6 -0.000000166 -0.000000491 -0.000000302 21 6 -0.000000025 -0.000000678 -0.000000191 22 6 0.000000057 -0.000001110 -0.000000589 23 6 -0.000000199 -0.000001371 -0.000000666 24 6 -0.000000462 -0.000001156 -0.000000546 25 6 -0.000000313 -0.000000753 -0.000000576 26 6 -0.000000040 0.000000575 0.000000189 27 6 -0.000000252 0.000000357 0.000000079 28 6 -0.000000222 0.000000536 0.000000089 29 6 -0.000000132 0.000000916 0.000000305 30 6 0.000000051 0.000001113 0.000000575 31 6 0.000000195 0.000000886 0.000000477 32 1 0.000001010 -0.000001121 0.000000118 33 1 0.000000929 0.000000188 0.000000654 34 1 -0.000000149 -0.000000094 -0.000000243 35 1 -0.000000022 0.000000919 0.000000388 36 1 -0.000000002 0.000000254 0.000000138 37 1 0.000000107 -0.000000475 -0.000000139 38 1 -0.000000008 -0.000001174 -0.000000541 39 1 -0.000000649 -0.000001308 -0.000000967 40 1 -0.000000521 -0.000000606 -0.000000586 41 1 -0.000000333 0.000000050 -0.000000183 42 1 -0.000000146 0.000001047 0.000000354 43 1 0.000000204 0.000001384 0.000000720 44 1 0.000000645 0.000000456 0.000000605 45 1 0.000000533 0.000000057 0.000000331 46 1 -0.000000779 0.000000532 -0.000000238 47 1 -0.000000773 0.000001034 -0.000000023 48 1 -0.000000675 0.000000978 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000034 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 104 DE= -1.82D-12 DEPred=-2.27D-12 R= 8.00D-01 Trust test= 8.00D-01 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 Eigenvalues --- 0.00183 0.00257 0.00307 0.00394 0.00514 Eigenvalues --- 0.00803 0.00944 0.01203 0.01440 0.01632 Eigenvalues --- 0.01799 0.01930 0.02047 0.02064 0.02069 Eigenvalues --- 0.02129 0.02140 0.02164 0.02179 0.02187 Eigenvalues --- 0.02194 0.02202 0.02210 0.02229 0.02234 Eigenvalues --- 0.02252 0.02253 0.02270 0.02301 0.02401 Eigenvalues --- 0.02486 0.02516 0.03091 0.04640 0.04644 Eigenvalues --- 0.04881 0.05114 0.05462 0.05539 0.05581 Eigenvalues --- 0.05753 0.06015 0.06572 0.06702 0.07160 Eigenvalues --- 0.07422 0.08551 0.08583 0.09889 0.12628 Eigenvalues --- 0.15075 0.15572 0.15791 0.15889 0.15956 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16117 0.16204 0.16926 0.18466 Eigenvalues --- 0.18917 0.19291 0.20840 0.22012 0.22106 Eigenvalues --- 0.22287 0.22986 0.23056 0.23362 0.23877 Eigenvalues --- 0.23980 0.24541 0.24795 0.24851 0.24978 Eigenvalues --- 0.25078 0.25127 0.25822 0.26190 0.26590 Eigenvalues --- 0.27434 0.29307 0.29477 0.29524 0.31127 Eigenvalues --- 0.32506 0.33485 0.34443 0.34492 0.34520 Eigenvalues --- 0.34584 0.34689 0.34800 0.35307 0.35360 Eigenvalues --- 0.35414 0.35443 0.35473 0.35491 0.35616 Eigenvalues --- 0.35692 0.35961 0.36077 0.36380 0.37026 Eigenvalues --- 0.39774 0.40409 0.40926 0.41796 0.42349 Eigenvalues --- 0.42891 0.44226 0.45359 0.45844 0.46562 Eigenvalues --- 0.46747 0.46822 0.47499 0.47549 0.47897 Eigenvalues --- 0.48008 0.48423 0.49176 0.50821 0.51452 Eigenvalues --- 0.52331 0.53749 0.54116 0.56069 0.59256 Eigenvalues --- 0.63795 0.67597 1.26094 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-9.69814672D-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= 1.83464576D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 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 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 -0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 -0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 -0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91734 0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 -0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 -0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 -0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15706 0.00000 0.00000 0.00000 0.00000 2.15706 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24931 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 -0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 -0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 0.00000 0.00000 -0.00000 -0.00000 2.11967 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11911 -0.00000 0.00000 -0.00000 -0.00000 2.11911 A80 2.08132 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08307 -0.00000 0.00000 -0.00000 -0.00000 2.08307 A82 2.05228 -0.00000 0.00000 -0.00000 -0.00000 2.05228 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14198 -0.00000 0.00000 -0.00000 -0.00000 3.14198 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11245 0.00000 0.00000 -0.00000 -0.00000 -3.11245 D5 1.28153 0.00000 0.00000 0.00000 0.00000 1.28153 D6 -0.82131 -0.00000 0.00000 0.00000 0.00000 -0.82131 D7 -2.92051 0.00000 0.00000 0.00000 0.00000 -2.92051 D8 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11642 0.00000 0.00000 0.00000 0.00000 3.11642 D10 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D11 -3.13235 0.00000 0.00000 0.00000 0.00000 -3.13235 D12 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D13 0.03879 -0.00000 0.00000 -0.00000 -0.00000 0.03879 D14 -1.55500 -0.00000 0.00000 -0.00000 -0.00000 -1.55500 D15 2.58200 -0.00000 0.00000 -0.00000 -0.00000 2.58200 D16 0.54351 0.00000 0.00000 -0.00000 -0.00000 0.54351 D17 1.55412 0.00000 0.00000 -0.00000 -0.00000 1.55412 D18 -0.59206 -0.00000 0.00000 -0.00000 -0.00000 -0.59206 D19 -2.63055 0.00000 0.00000 -0.00000 -0.00000 -2.63056 D20 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13485 0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D25 3.13150 -0.00000 0.00000 -0.00000 -0.00000 3.13150 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00846 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12395 D28 0.01391 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D30 0.92916 -0.00000 0.00000 0.00000 0.00000 0.92916 D31 3.04370 0.00000 0.00000 0.00000 0.00000 3.04370 D32 -1.12534 -0.00000 0.00000 0.00000 0.00000 -1.12534 D33 3.05758 0.00000 0.00000 0.00000 0.00000 3.05758 D34 -1.11107 0.00000 0.00000 0.00000 0.00000 -1.11106 D35 1.00308 -0.00000 0.00000 0.00000 0.00000 1.00308 D36 -1.13878 -0.00000 0.00000 0.00000 0.00000 -1.13878 D37 0.97576 0.00000 0.00000 0.00000 0.00000 0.97576 D38 3.08991 -0.00000 0.00000 0.00000 0.00000 3.08991 D39 -1.05793 0.00000 0.00000 -0.00000 -0.00000 -1.05793 D40 1.07178 0.00000 0.00000 -0.00000 -0.00000 1.07178 D41 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D42 3.11586 -0.00000 0.00000 -0.00000 -0.00000 3.11586 D43 -1.03762 -0.00000 0.00000 -0.00000 -0.00000 -1.03762 D44 1.02644 -0.00000 0.00000 -0.00000 -0.00000 1.02644 D45 1.00841 -0.00000 0.00000 -0.00000 -0.00000 1.00841 D46 3.13812 -0.00000 0.00000 -0.00000 -0.00000 3.13812 D47 -1.08101 0.00000 0.00000 0.00000 0.00000 -1.08101 D48 -0.01089 0.00000 0.00000 0.00000 0.00000 -0.01089 D49 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D50 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 D51 -1.05710 0.00000 0.00000 0.00000 0.00000 -1.05710 D52 -2.10969 0.00000 0.00000 0.00000 0.00000 -2.10968 D53 1.04493 0.00000 0.00000 0.00000 0.00000 1.04493 D54 1.00833 0.00000 0.00000 0.00000 0.00000 1.00833 D55 3.10322 0.00000 0.00000 0.00000 0.00000 3.10322 D56 -1.09004 0.00000 0.00000 0.00000 0.00000 -1.09004 D57 -1.13137 -0.00000 0.00000 0.00000 0.00000 -1.13137 D58 0.96352 -0.00000 0.00000 -0.00000 -0.00000 0.96352 D59 3.05346 -0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08729 -0.00000 0.00000 0.00000 0.00000 3.08729 D61 -1.10100 -0.00000 0.00000 -0.00000 -0.00000 -1.10100 D62 0.98893 -0.00000 0.00000 0.00000 0.00000 0.98893 D63 2.36268 0.00000 0.00000 0.00000 0.00000 2.36268 D64 -0.80739 0.00000 0.00000 -0.00000 -0.00000 -0.80739 D65 -1.76931 0.00000 0.00000 0.00000 0.00000 -1.76930 D66 1.34381 -0.00000 0.00000 -0.00000 -0.00000 1.34381 D67 0.30237 0.00000 0.00000 0.00000 0.00000 0.30237 D68 -2.86770 -0.00000 0.00000 -0.00000 -0.00000 -2.86770 D69 -0.01286 -0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D71 3.10388 -0.00000 0.00000 0.00000 0.00000 3.10388 D72 -0.02273 0.00000 0.00000 0.00000 0.00000 -0.02273 D73 2.86930 0.00000 0.00000 0.00001 0.00001 2.86931 D74 -0.27339 0.00000 0.00000 0.00001 0.00001 -0.27338 D75 -0.28805 0.00000 0.00000 0.00001 0.00001 -0.28804 D76 2.85244 0.00000 0.00000 0.00001 0.00001 2.85245 D77 3.13054 -0.00000 0.00000 -0.00000 -0.00000 3.13054 D78 -0.02964 0.00000 0.00000 0.00000 0.00000 -0.02964 D79 -0.00997 0.00000 0.00000 0.00000 0.00000 -0.00997 D80 3.11304 0.00000 0.00000 0.00000 0.00000 3.11304 D81 -3.13368 0.00000 0.00000 0.00000 0.00000 -3.13368 D82 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D83 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D84 3.13969 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-0.00000 -0.00000 0.01324 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.488137D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979396 6.699124 2 9 0 -1.993583 10.817065 2.790059 3 9 0 2.391068 9.345623 -0.041707 4 8 0 1.083797 8.428316 4.480287 5 7 0 1.110961 11.214354 5.090822 6 7 0 2.125220 10.941062 5.939608 7 7 0 2.681792 12.650523 4.565840 8 7 0 -0.489282 7.380119 6.492284 9 7 0 3.766229 4.199914 11.972469 10 6 0 3.039721 11.827076 5.584902 11 6 0 1.460325 12.231180 4.281549 12 6 0 -0.109727 10.439025 5.114064 13 6 0 -0.053225 9.196325 4.182440 14 6 0 -1.352498 8.344427 4.379590 15 6 0 -1.369610 7.119282 3.455861 16 6 0 -1.475246 7.895622 5.810164 17 6 0 -2.183637 7.277658 8.054233 18 6 0 -0.864002 7.030446 7.772143 19 6 0 2.981159 4.681975 11.262305 20 6 0 0.123672 6.433771 8.681943 21 6 0 -0.110562 6.363008 10.063672 22 6 0 0.820034 5.787177 10.912887 23 6 0 2.016351 5.273836 10.390000 24 6 0 2.265955 5.345831 9.012371 25 6 0 1.325545 5.921069 8.171996 26 6 0 0.071673 9.646019 2.730612 27 6 0 1.188204 9.284989 1.974453 28 6 0 1.302791 9.709711 0.659447 29 6 0 0.338847 10.493369 0.044088 30 6 0 -0.779692 10.860653 0.785677 31 6 0 -0.892154 10.436133 2.099932 32 1 0 3.997095 11.884018 6.085691 33 1 0 0.802729 12.631574 3.522647 34 1 0 0.898810 7.980891 5.329982 35 1 0 -2.210898 8.979291 4.143892 36 1 0 -2.733833 7.070001 8.960800 37 1 0 -1.020665 6.776408 10.485649 38 1 0 0.630851 5.739908 11.979856 39 1 0 3.190940 4.948836 8.607965 40 1 0 1.514070 5.969947 7.105441 41 1 0 1.960917 8.672299 2.421528 42 1 0 0.461924 10.806410 -0.986578 43 1 0 -1.566286 11.471862 0.357101 44 1 0 -0.941647 11.087926 4.835973 45 1 0 -0.251914 10.115149 6.146429 46 1 0 -0.489827 6.497036 3.635501 47 1 0 -2.264916 6.519248 3.637504 48 1 0 -1.371368 7.427252 2.407458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927242 0.000000 3 F 8.717676 5.423025 0.000000 4 O 4.639108 4.246559 4.795711 0.000000 5 N 5.446915 3.884526 5.610141 2.852280 0.000000 6 N 5.938304 5.186480 6.196146 3.086758 1.350499 7 N 7.632947 5.326734 5.677708 4.515300 2.192189 8 N 2.556056 5.270863 7.406258 2.760693 4.384774 9 N 9.349247 12.699558 13.141910 9.011527 10.178894 10 C 7.218618 5.845119 6.183615 4.073989 2.083184 11 C 6.596210 4.019172 5.280460 3.826623 1.345701 12 C 4.088699 3.015431 5.833650 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848712 3.008577 5.879162 2.439818 3.848502 15 C 3.715550 3.808706 5.597525 2.963482 5.059244 16 C 1.737249 4.233738 7.162073 2.932752 4.268478 17 C 1.714648 6.346263 9.526208 4.977270 5.927374 18 C 2.543235 6.358899 8.775635 4.072380 5.347434 19 C 8.188895 11.583019 12.242487 7.976893 9.179151 20 C 3.982879 7.642666 9.472172 4.749101 6.060105 21 C 4.699297 8.734405 10.829258 6.071752 7.053858 22 C 6.073851 9.959747 11.624707 6.958702 7.964630 23 C 6.764700 10.225755 11.204480 6.763513 8.011915 24 C 6.297189 9.316396 9.899006 5.607049 7.152071 25 C 4.981854 7.997039 8.962579 4.469166 6.128503 26 C 5.267918 2.374904 3.627062 2.359779 3.018342 27 C 6.424958 3.624395 2.348501 2.650282 3.666085 28 C 7.595376 4.078214 1.344813 4.035933 4.683784 29 C 7.843982 3.617370 2.352932 4.949672 5.156113 30 C 6.931674 2.343710 3.610208 4.799895 4.715289 31 C 5.611307 1.354449 4.068829 3.688062 3.682868 32 H 8.006227 6.920101 6.824059 4.796510 3.125377 33 H 6.777322 3.412989 5.101462 4.320122 2.136046 34 H 4.099660 4.781322 5.739719 0.977953 3.249229 35 H 2.845765 2.292925 6.231495 3.357343 4.114236 36 H 2.448639 7.257169 10.606045 6.041052 6.850901 37 H 4.423486 8.746176 11.360723 6.574339 7.303654 38 H 6.770152 10.822086 12.673496 7.979739 8.812426 39 H 7.122454 9.755174 9.735931 5.795218 7.480195 40 H 4.926384 7.377039 7.952738 3.622174 5.632494 41 H 6.561038 4.513746 2.589579 2.251079 3.782803 42 H 8.877446 4.504732 2.597744 5.994053 6.125558 43 H 7.374027 2.555508 4.510054 5.769469 5.444453 44 H 4.150921 2.316398 6.159088 3.361913 2.072229 45 H 3.497184 3.845948 6.772780 2.721316 2.044502 46 H 4.208560 4.651742 5.471367 2.630550 5.189756 47 H 3.463571 4.388966 6.572912 3.945719 5.962609 48 H 4.611335 3.467617 4.882057 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452122 6.445468 0.000000 9 N 9.194095 11.289240 7.632529 0.000000 10 C 1.321798 1.358184 5.749142 9.975090 0.000000 11 C 2.203554 1.322365 5.676364 11.356437 2.087228 12 C 2.434862 3.603310 3.376457 10.049242 3.473816 13 C 3.298086 4.422533 2.970544 10.011838 4.295820 14 C 4.612016 5.903613 2.477602 10.051376 5.733517 15 C 5.743592 6.945541 3.172204 10.364948 6.792522 16 C 4.717501 6.437265 1.305051 8.894117 5.990994 17 C 6.038080 8.044187 2.306734 7.760540 7.353793 18 C 5.252290 7.378231 1.378668 6.862484 6.559782 19 C 8.260744 10.412973 6.486681 1.163207 9.126270 20 C 5.642895 7.882530 2.462903 5.393134 6.868970 21 C 6.554784 8.806602 3.732660 4.832390 7.735613 22 C 7.280079 9.531876 4.877858 3.510296 8.354329 23 C 7.206615 9.422269 5.089873 2.592217 8.190312 24 C 6.385005 8.561721 4.252116 3.510858 7.372435 25 C 5.551880 7.754310 2.871211 4.833519 6.671760 26 C 4.023910 4.382673 4.427093 11.345560 4.659753 27 C 4.398072 4.502545 5.182016 11.509323 4.788076 28 C 5.483860 5.080347 6.531502 12.822280 5.635625 29 C 6.176465 5.530727 7.208145 13.915487 6.306672 30 C 5.916755 5.429101 6.690577 13.790400 6.209224 31 C 4.909441 4.874147 5.366031 12.572110 5.435014 32 H 2.101052 2.151162 6.370087 9.682608 1.081941 33 H 3.232416 2.149299 6.169751 12.299378 3.147101 34 H 3.261646 5.056520 1.907530 8.163363 4.409266 35 H 5.086754 6.131427 3.322087 10.947836 6.144542 36 H 6.908192 8.932350 3.350784 7.717406 8.207337 37 H 6.921519 9.124558 4.073549 5.635894 8.124858 38 H 8.109854 10.340724 5.835960 3.493170 9.151596 39 H 6.645499 8.712863 4.891960 3.494528 7.514783 40 H 5.142436 7.241770 2.525463 5.647406 6.240642 41 H 4.189412 4.576462 4.923846 10.699619 4.596018 42 H 7.124376 6.257628 8.281162 14.916471 7.132401 43 H 6.713669 6.094989 7.452702 14.704887 6.976488 44 H 3.262706 3.955248 4.086054 10.978997 4.118073 45 H 2.525010 4.187244 2.767011 9.223785 3.752449 46 H 5.647720 6.984990 2.990158 9.638247 6.683352 47 H 6.642697 7.932481 3.470410 10.546358 7.752714 48 H 6.086795 6.954802 4.179246 11.326961 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392787 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.901000 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969528 2.522589 1.504339 2.481251 17 C 7.214498 4.789566 4.817750 3.915582 4.672552 18 C 6.680896 4.387793 4.270170 3.670775 4.346702 19 C 10.393959 8.972072 8.928120 8.919972 9.263380 20 C 7.400004 5.369013 5.282852 4.933551 5.478298 21 C 8.386660 6.411906 6.528388 6.146317 6.769070 22 C 9.268753 7.492029 7.594984 7.344617 7.885194 23 C 9.275073 7.683417 7.629080 7.543388 7.934273 24 C 8.392720 6.839685 6.597964 6.599049 6.872937 25 C 7.414260 5.641178 5.342739 5.237072 5.562508 26 C 3.319159 2.518453 1.525002 2.538018 2.997947 27 C 3.751904 3.587977 2.534604 3.622776 3.664324 28 C 4.416135 4.729769 3.809702 4.770118 4.655319 29 C 4.715271 5.090071 4.354538 5.125931 5.093475 30 C 4.372316 4.400176 3.851719 4.424444 4.634193 31 C 3.676384 3.114031 2.564716 3.127937 3.614971 32 H 3.132196 4.460723 5.220263 6.637592 7.643314 33 H 1.081055 2.858750 3.601239 4.874319 5.925276 34 H 4.413555 2.665744 1.923669 2.470586 3.066012 35 H 4.906283 2.736235 2.168904 1.093369 2.154248 36 H 8.131674 5.747490 5.877043 4.951740 5.671673 37 H 8.625585 6.564946 6.820732 6.312904 7.046790 38 H 10.103889 8.352800 8.556545 8.275339 8.863577 39 H 8.645544 7.296843 6.939095 7.074746 7.214820 40 H 6.868791 5.155091 4.627079 4.613636 4.791244 41 H 4.046715 3.828660 2.726203 3.862671 3.817606 42 H 5.547967 6.138370 5.438428 6.176507 6.056789 43 H 5.013804 5.081044 4.701132 5.099703 5.346583 44 H 2.717330 1.091099 2.189647 2.811382 4.223506 45 H 3.299565 1.091280 2.177376 2.732849 4.178950 46 H 6.091049 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882893 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229927 0.000000 21 C 4.722668 3.028542 2.502848 3.717705 1.403228 22 C 5.979267 4.406300 3.774383 2.452351 2.424895 23 C 6.327710 5.206823 4.270280 1.429010 2.800918 24 C 5.545462 4.944578 3.764668 2.452432 2.425319 25 C 4.161915 3.764114 2.486909 3.718389 1.402643 26 C 3.865294 6.247919 5.756192 10.290609 6.763105 27 C 4.872062 7.236187 6.550399 10.519820 7.365670 28 C 6.126851 8.529532 7.903411 11.853930 8.745430 29 C 6.579275 8.992560 8.553450 12.907458 9.546684 30 C 5.875429 8.224403 7.967954 12.731056 9.097492 31 C 4.534316 6.862768 6.616153 11.491821 7.770050 32 H 6.777148 7.955825 7.073298 8.927423 7.172804 33 H 5.731592 7.623521 7.225569 11.306811 8.092726 34 H 2.423631 4.173434 3.158322 7.100103 3.772275 35 H 2.119431 4.264629 4.333167 9.802866 5.702964 36 H 3.491732 1.080602 2.216019 6.607626 2.940729 37 H 4.829021 2.741449 2.729871 4.583059 2.163392 38 H 6.866428 5.069175 4.648109 2.675453 3.408064 39 H 6.187449 5.883545 4.634032 2.675956 3.408612 40 H 3.784439 4.035263 2.687820 4.592465 2.152603 41 H 4.888077 7.130898 6.269364 9.753098 6.897773 42 H 7.643364 10.059191 9.629703 13.924452 10.616717 43 H 6.521785 8.787394 8.671921 13.627372 9.876300 44 H 3.380027 5.139832 5.009019 9.885462 6.130868 45 H 2.556543 3.927165 3.540196 8.132916 4.485804 46 H 2.766994 4.796201 4.187641 8.573816 5.083990 47 H 2.690435 4.482107 4.395352 9.435807 5.582027 48 H 3.436360 5.706857 5.403213 10.241550 6.526202 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428463 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036488 9.077463 9.031278 7.922562 6.712385 27 C 8.698289 9.605511 9.359306 8.137002 7.052968 28 C 10.081540 10.988738 10.717734 9.473251 8.413841 29 C 10.846838 11.853715 11.708776 10.518602 9.377760 30 C 10.332363 11.439391 11.457460 10.361839 9.131770 31 C 8.978997 10.110023 10.189894 9.146947 7.885046 32 H 7.948505 8.400417 8.132954 7.369545 6.859054 33 H 9.105714 10.072821 10.137541 9.239056 8.180505 34 H 5.103351 5.998951 5.846437 4.729969 3.535818 35 H 6.804421 8.074369 8.403208 7.546280 6.171286 36 H 2.932186 4.252794 5.275706 5.288980 4.291947 37 H 1.085012 2.132905 3.389739 3.875431 3.404305 38 H 2.147023 1.084641 2.159739 3.410986 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394876 2.142716 1.084191 41 H 8.247801 9.040394 8.663093 7.389022 6.406313 42 H 11.923908 12.919683 12.745672 11.534792 10.415943 43 H 11.065127 12.224352 12.325172 11.275106 10.012321 44 H 7.095378 8.254111 8.567416 7.791191 6.554817 45 H 5.426171 6.526832 6.825777 6.107347 4.917480 46 H 6.440744 7.428323 7.307558 6.150637 4.920071 47 H 6.779475 7.936249 8.091755 7.127054 5.814709 48 H 7.831976 8.935010 8.935033 7.822231 6.540017 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627978 5.616681 6.436693 7.198448 7.207990 33 H 3.174162 3.707443 4.121318 4.109438 3.623704 34 H 3.195862 3.611648 4.996591 5.879352 5.635699 35 H 2.766228 4.043985 5.002088 5.059844 4.106760 36 H 7.302190 8.312496 9.600774 10.033372 9.220647 37 H 8.340772 9.143990 10.514608 11.166480 10.527516 38 H 10.055789 10.629503 12.015095 12.850805 12.390371 39 H 8.144730 8.174146 9.455685 10.593217 10.578454 40 H 5.893483 6.117412 7.455288 8.467892 8.313829 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745626 3.996892 4.937647 4.995530 4.059899 45 H 3.463034 4.490935 5.717383 6.142525 5.438013 46 H 3.324184 3.653430 4.731983 5.436508 5.219834 47 H 4.007343 4.726425 5.637057 5.957000 5.402462 48 H 2.666406 3.192192 3.926359 4.232189 3.842980 31 32 33 34 35 31 C 0.000000 32 H 6.472047 0.000000 33 H 3.117163 4.163172 0.000000 34 H 4.434974 5.040324 4.990446 0.000000 35 H 2.835357 7.123707 4.775675 3.474752 0.000000 36 H 7.860925 8.760502 8.544699 5.216191 5.207826 37 H 9.150430 8.403882 9.278531 5.631702 6.818155 38 H 11.044771 9.155483 10.910957 7.022437 8.942677 39 H 9.441217 7.423510 9.517798 5.019202 8.084081 40 H 7.126840 6.494731 7.597348 2.752216 5.630481 41 H 3.369651 5.280838 4.269628 3.172574 4.523806 42 H 3.390748 7.979703 4.876524 6.933495 6.066635 43 H 2.136503 7.996113 4.120418 6.556914 4.579106 44 H 2.813042 5.156231 2.674046 3.644859 2.556623 45 H 4.109389 4.602897 3.785354 2.558478 3.022904 46 H 4.246919 7.426673 6.270247 2.646017 3.063027 47 H 4.426126 8.601579 6.839896 3.874280 2.512202 48 H 3.062284 7.887494 5.749375 3.741841 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312209 0.000000 38 H 4.712212 2.456519 0.000000 39 H 6.302917 4.960174 4.306913 0.000000 40 H 4.764153 4.301287 4.959124 2.472274 0.000000 41 H 8.207930 8.804220 10.086110 7.324557 5.425995 42 H 11.096122 12.249530 13.922154 11.567798 9.485734 43 H 9.734638 11.177320 13.144243 11.543735 9.235786 44 H 6.030742 7.107340 9.061407 8.306300 6.113488 45 H 4.832549 5.528744 7.345126 6.678562 4.606637 46 H 5.807121 6.876363 8.453249 6.377332 4.041523 47 H 5.372215 6.965012 8.864968 7.545730 5.158397 48 H 6.703001 8.111952 9.924052 8.087242 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482151 5.995946 4.538488 0.000000 45 H 4.566544 7.201888 6.089709 1.771813 0.000000 46 H 3.494516 6.390629 6.054383 4.766712 4.410453 47 H 4.896109 6.870047 5.981430 4.905119 4.824664 48 H 3.557311 5.128270 4.538813 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722071 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1688710537 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000014 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 610. 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 3.22D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2461 1408. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000040 0.000000708 0.000000327 2 9 0.000000307 0.000001099 0.000000678 3 9 -0.000000454 0.000000373 -0.000000099 4 8 -0.000000092 -0.000000009 -0.000000214 5 7 0.000000664 -0.000000240 0.000000393 6 7 0.000000696 -0.000000545 0.000000141 7 7 0.000001131 -0.000000517 0.000000443 8 7 -0.000000193 0.000000006 0.000000022 9 7 -0.000000438 -0.000002030 -0.000001168 10 6 0.000000922 -0.000000754 0.000000183 11 6 0.000000895 -0.000000145 0.000000571 12 6 0.000000569 0.000000162 0.000000367 13 6 -0.000000038 0.000000469 0.000000164 14 6 -0.000000144 0.000000650 0.000000163 15 6 -0.000000633 0.000000794 -0.000000011 16 6 -0.000000137 0.000000411 0.000000089 17 6 0.000000087 0.000000244 0.000000060 18 6 -0.000000152 -0.000000064 -0.000000032 19 6 -0.000000049 -0.000001908 -0.000000676 20 6 -0.000000226 -0.000000464 -0.000000372 21 6 -0.000000069 -0.000000603 -0.000000450 22 6 -0.000000278 -0.000000961 -0.000000446 23 6 -0.000000420 -0.000001225 -0.000000851 24 6 -0.000000462 -0.000001105 -0.000001031 25 6 -0.000000495 -0.000000707 -0.000000524 26 6 0.000000004 0.000000485 0.000000268 27 6 -0.000000138 0.000000339 -0.000000060 28 6 -0.000000310 0.000000544 0.000000096 29 6 -0.000000066 0.000000894 0.000000350 30 6 0.000000133 0.000001087 0.000000468 31 6 0.000000028 0.000000943 0.000000463 32 1 0.000001013 -0.000001127 0.000000109 33 1 0.000000874 0.000000223 0.000000584 34 1 -0.000000202 -0.000000210 -0.000000022 35 1 -0.000000050 0.000000955 0.000000373 36 1 0.000000050 0.000000279 0.000000101 37 1 0.000000142 -0.000000456 -0.000000117 38 1 0.000000041 -0.000001173 -0.000000457 39 1 -0.000000587 -0.000001358 -0.000000934 40 1 -0.000000513 -0.000000624 -0.000000561 41 1 -0.000000321 0.000000057 -0.000000170 42 1 -0.000000148 0.000001050 0.000000389 43 1 0.000000200 0.000001388 0.000000736 44 1 0.000000634 0.000000461 0.000000554 45 1 0.000000522 0.000000036 0.000000344 46 1 -0.000000785 0.000000535 -0.000000238 47 1 -0.000000793 0.000001027 -0.000000015 48 1 -0.000000678 0.000001008 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002030 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000434 RMS 0.000000049 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= 9.09D-13 DEPred=-1.49D-12 R=-6.11D-01 Trust test=-6.11D-01 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 Eigenvalues --- 0.00189 0.00262 0.00305 0.00395 0.00496 Eigenvalues --- 0.00804 0.00948 0.01216 0.01435 0.01631 Eigenvalues --- 0.01799 0.01930 0.02049 0.02065 0.02068 Eigenvalues --- 0.02129 0.02141 0.02164 0.02179 0.02187 Eigenvalues --- 0.02194 0.02202 0.02210 0.02229 0.02234 Eigenvalues --- 0.02252 0.02254 0.02271 0.02301 0.02401 Eigenvalues --- 0.02486 0.02517 0.03096 0.04638 0.04642 Eigenvalues --- 0.04895 0.05119 0.05458 0.05540 0.05583 Eigenvalues --- 0.05738 0.06028 0.06568 0.06699 0.07160 Eigenvalues --- 0.07416 0.08550 0.08584 0.09881 0.12626 Eigenvalues --- 0.15046 0.15576 0.15809 0.15895 0.15956 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16017 Eigenvalues --- 0.16019 0.16115 0.16206 0.16919 0.18472 Eigenvalues --- 0.18953 0.19282 0.20856 0.22014 0.22132 Eigenvalues --- 0.22318 0.22986 0.23044 0.23361 0.23873 Eigenvalues --- 0.23981 0.24574 0.24788 0.24849 0.24979 Eigenvalues --- 0.25078 0.25125 0.25822 0.26201 0.26610 Eigenvalues --- 0.27446 0.29304 0.29476 0.29493 0.31125 Eigenvalues --- 0.32506 0.33479 0.34399 0.34470 0.34521 Eigenvalues --- 0.34569 0.34692 0.34800 0.35314 0.35365 Eigenvalues --- 0.35415 0.35441 0.35475 0.35491 0.35618 Eigenvalues --- 0.35696 0.35965 0.36092 0.36345 0.37041 Eigenvalues --- 0.39810 0.40402 0.41073 0.41851 0.42337 Eigenvalues --- 0.42887 0.44302 0.45362 0.45711 0.46550 Eigenvalues --- 0.46745 0.46820 0.47492 0.47545 0.47892 Eigenvalues --- 0.48004 0.48453 0.49183 0.50843 0.51475 Eigenvalues --- 0.52283 0.53744 0.54108 0.56056 0.59222 Eigenvalues --- 0.63773 0.67429 1.26115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.94043191D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89366732D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 -0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14387 0.00000 0.00000 0.00000 0.00000 2.14387 A41 2.15706 -0.00000 0.00000 -0.00000 -0.00000 2.15705 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 -0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 0.00000 -0.00000 -0.00000 2.24930 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11524 -0.00000 0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09874 0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07541 -0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000022 0.000004 NO Predicted change in Energy=-8.498264D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979382 6.699116 2 9 0 -1.993586 10.817062 2.790059 3 9 0 2.391076 9.345643 -0.041702 4 8 0 1.083794 8.428310 4.480284 5 7 0 1.110958 11.214345 5.090830 6 7 0 2.125216 10.941046 5.939615 7 7 0 2.681790 12.650515 4.565859 8 7 0 -0.489284 7.380111 6.492278 9 7 0 3.766238 4.199938 11.972471 10 6 0 3.039718 11.827062 5.584915 11 6 0 1.460323 12.231175 4.281565 12 6 0 -0.109731 10.439016 5.114066 13 6 0 -0.053228 9.196319 4.182438 14 6 0 -1.352501 8.344420 4.379584 15 6 0 -1.369611 7.119277 3.455852 16 6 0 -1.475250 7.895611 5.810157 17 6 0 -2.183639 7.277648 8.054226 18 6 0 -0.864003 7.030440 7.772137 19 6 0 2.981166 4.681993 11.262306 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110545 6.363048 10.063672 22 6 0 0.820054 5.787222 10.912889 23 6 0 2.016355 5.273848 10.389999 24 6 0 2.265942 5.345805 9.012364 25 6 0 1.325530 5.921037 8.171988 26 6 0 0.071673 9.646019 2.730612 27 6 0 1.188206 9.284995 1.974454 28 6 0 1.302796 9.709724 0.659450 29 6 0 0.338852 10.493383 0.044093 30 6 0 -0.779691 10.860660 0.785681 31 6 0 -0.892154 10.436135 2.099933 32 1 0 3.997091 11.883999 6.085705 33 1 0 0.802728 12.631575 3.522665 34 1 0 0.898808 7.980883 5.329979 35 1 0 -2.210901 8.979284 4.143886 36 1 0 -2.733834 7.069989 8.960794 37 1 0 -1.020634 6.776475 10.485651 38 1 0 0.630884 5.739984 11.979862 39 1 0 3.190915 4.948785 8.607956 40 1 0 1.514042 5.969887 7.105429 41 1 0 1.960919 8.672305 2.421528 42 1 0 0.461931 10.806429 -0.986571 43 1 0 -1.566285 11.471870 0.357106 44 1 0 -0.941649 11.087919 4.835974 45 1 0 -0.251922 10.115137 6.146430 46 1 0 -0.489827 6.497032 3.635491 47 1 0 -2.264916 6.519243 3.637491 48 1 0 -1.371367 7.427251 2.407450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927242 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639108 4.246559 4.795711 0.000000 5 N 5.446913 3.884530 5.610136 2.852279 0.000000 6 N 5.938301 5.186483 6.196139 3.086754 1.350499 7 N 7.632945 5.326739 5.677703 4.515300 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384767 9 N 9.349247 12.699551 13.141906 9.011521 10.178870 10 C 7.218615 5.845123 6.183607 4.073986 2.083184 11 C 6.596209 4.019178 5.280457 3.826624 1.345701 12 C 4.088698 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848502 15 C 3.715551 3.808705 5.597530 2.963481 5.059244 16 C 1.737249 4.233738 7.162075 2.932752 4.268476 17 C 1.714649 6.346260 9.526209 4.977269 5.927365 18 C 2.543235 6.358896 8.775636 4.072377 5.347423 19 C 8.188895 11.583012 12.242484 7.976887 9.179129 20 C 3.982879 7.642660 9.472171 4.749097 6.060089 21 C 4.699298 8.734388 10.829246 6.071736 7.053815 22 C 6.073851 9.959730 11.624695 6.958686 7.964588 23 C 6.764699 10.225748 11.204478 6.763507 8.011893 24 C 6.297186 9.316400 9.899014 5.607055 7.152075 25 C 4.981852 7.997045 8.962590 4.469176 6.128514 26 C 5.267918 2.374904 3.627062 2.359779 3.018342 27 C 6.424960 3.624395 2.348501 2.650282 3.666082 28 C 7.595378 4.078214 1.344813 4.035933 4.683782 29 C 7.843984 3.617370 2.352932 4.949672 5.156111 30 C 6.931676 2.343710 3.610207 4.799895 4.715289 31 C 5.611307 1.354449 4.068829 3.688062 3.682870 32 H 8.006224 6.920105 6.824049 4.796506 3.125377 33 H 6.777322 3.412996 5.101461 4.320124 2.136046 34 H 4.099660 4.781322 5.739720 0.977953 3.249226 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448640 7.257167 10.606047 6.041050 6.850892 37 H 4.423487 8.746148 11.360702 6.574315 7.303593 38 H 6.770153 10.822062 12.673478 7.979718 8.812370 39 H 7.122451 9.755186 9.735949 5.795234 7.480217 40 H 4.926380 7.377057 7.952760 3.622201 5.632532 41 H 6.561040 4.513747 2.589579 2.251079 3.782799 42 H 8.877448 4.504732 2.597744 5.994053 6.125556 43 H 7.374028 2.555508 4.510054 5.769469 5.444455 44 H 4.150924 2.316399 6.159083 3.361913 2.072228 45 H 3.497181 3.845948 6.772779 2.721317 2.044502 46 H 4.208561 4.651742 5.471374 2.630550 5.189756 47 H 3.463572 4.388964 6.572919 3.945719 5.962609 48 H 4.611336 3.467616 4.882064 3.365498 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452112 6.445460 0.000000 9 N 9.194066 11.289207 7.632528 0.000000 10 C 1.321798 1.358184 5.749133 9.975055 0.000000 11 C 2.203554 1.322366 5.676359 11.356411 2.087228 12 C 2.434862 3.603310 3.376453 10.049227 3.473816 13 C 3.298084 4.422533 2.970541 10.011831 4.295819 14 C 4.612014 5.903613 2.477602 10.051376 5.733515 15 C 5.743588 6.945542 3.172206 10.364955 6.792520 16 C 4.717497 6.437264 1.305051 8.894117 5.990990 17 C 6.038070 8.044178 2.306734 7.760540 7.353782 18 C 5.252276 7.378219 1.378668 6.862484 6.559768 19 C 8.260716 10.412942 6.486681 1.163207 9.126237 20 C 5.642875 7.882511 2.462903 5.393134 6.868948 21 C 6.554734 8.806551 3.732656 4.832391 7.735559 22 C 7.280028 9.531823 4.877855 3.510297 8.354273 23 C 7.206587 9.422241 5.089872 2.592218 8.190281 24 C 6.385007 8.561725 4.252118 3.510859 7.372437 25 C 5.551889 7.754320 2.871214 4.833520 6.671770 26 C 4.023908 4.382675 4.427092 11.345553 4.659752 27 C 4.398067 4.502543 5.182016 11.509318 4.788072 28 C 5.483855 5.080345 6.531502 12.822275 5.635621 29 C 6.176461 5.530727 7.208145 13.915481 6.306670 30 C 5.916754 5.429104 6.690576 13.790394 6.209224 31 C 4.909441 4.874151 5.366030 12.572103 5.435016 32 H 2.101052 2.151162 6.370077 9.682567 1.081941 33 H 3.232416 2.149299 6.169747 12.299355 3.147101 34 H 3.261640 5.056517 1.907528 8.163358 4.409260 35 H 5.086754 6.131429 3.322087 10.947834 6.144542 36 H 6.908181 8.932340 3.350784 7.717404 8.207325 37 H 6.921450 9.124485 4.073542 5.635896 8.124783 38 H 8.109788 10.340653 5.835956 3.493170 9.151521 39 H 6.645521 8.712888 4.891964 3.494528 7.514807 40 H 5.142477 7.241812 2.525470 5.647407 6.240684 41 H 4.189405 4.576457 4.923847 10.699615 4.596011 42 H 7.124373 6.257627 8.281162 14.916465 7.132398 43 H 6.713669 6.094993 7.452701 14.704880 6.976490 44 H 3.262707 3.955247 4.086052 10.978983 4.118073 45 H 2.525012 4.187244 2.767006 9.223771 3.752449 46 H 5.647716 6.984990 2.990160 9.638256 6.683349 47 H 6.642694 7.932482 3.470414 10.546369 7.752712 48 H 6.086792 6.954804 4.179248 11.326967 6.993732 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392788 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901002 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969527 2.522589 1.504339 2.481251 17 C 7.214490 4.789560 4.817748 3.915583 4.672555 18 C 6.680886 4.387786 4.270167 3.670775 4.346706 19 C 10.393934 8.972057 8.928113 8.919972 9.263387 20 C 7.399988 5.369002 5.282847 4.933551 5.478303 21 C 8.386615 6.411874 6.528371 6.146312 6.769079 22 C 9.268708 7.491999 7.594968 7.344613 7.885202 23 C 9.275050 7.683403 7.629074 7.543387 7.934278 24 C 8.392724 6.839690 6.597969 6.599051 6.872938 25 C 7.414271 5.641188 5.342747 5.237076 5.562509 26 C 3.319162 2.518453 1.525002 2.538019 2.997948 27 C 3.751904 3.587975 2.534604 3.622778 3.664328 28 C 4.416134 4.729767 3.809702 4.770120 4.655323 29 C 4.715271 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400176 3.851719 4.424445 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460723 5.220262 6.637590 7.643310 33 H 1.081055 2.858750 3.601242 4.874322 5.925280 34 H 4.413553 2.665743 1.923670 2.470587 3.066014 35 H 4.906286 2.736235 2.168904 1.093369 2.154248 36 H 8.131665 5.747484 5.877041 4.951741 5.671677 37 H 8.625520 6.564898 6.820705 6.312895 7.046799 38 H 10.103827 8.352759 8.556523 8.275333 8.863588 39 H 8.645567 7.296861 6.939108 7.074751 7.214819 40 H 6.868830 5.155122 4.627102 4.613643 4.791238 41 H 4.046713 3.828658 2.726203 3.862673 3.817611 42 H 5.547967 6.138367 5.438428 6.176509 6.056794 43 H 5.013808 5.081043 4.701132 5.099703 5.346585 44 H 2.717328 1.091099 2.189647 2.811384 4.223507 45 H 3.299564 1.091280 2.177376 2.732848 4.178949 46 H 6.091050 4.227280 2.788534 2.170420 1.092464 47 H 6.849702 4.710597 3.515007 2.171285 1.092981 48 H 5.882896 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229928 0.000000 21 C 4.722665 3.028545 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327709 5.206822 4.270279 1.429010 2.800917 24 C 5.545463 4.944574 3.764667 2.452433 2.425319 25 C 4.161917 3.764110 2.486908 3.718390 1.402643 26 C 3.865294 6.247918 5.756190 10.290603 6.763101 27 C 4.872063 7.236188 6.550398 10.519816 7.365668 28 C 6.126853 8.529533 7.903410 11.853925 8.745428 29 C 6.579276 8.992560 8.553449 12.907454 9.546681 30 C 5.875430 8.224403 7.967952 12.731050 9.097489 31 C 4.534316 6.862767 6.616150 11.491815 7.770046 32 H 6.777144 7.955814 7.073283 8.927385 7.172781 33 H 5.731593 7.623514 7.225560 11.306790 8.092713 34 H 2.423632 4.173432 3.158319 7.100098 3.772270 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607625 2.940727 37 H 4.829015 2.741456 2.729870 4.583061 2.163391 38 H 6.866425 5.069178 4.648109 2.675454 3.408064 39 H 6.187452 5.883541 4.634031 2.675956 3.408612 40 H 3.784443 4.035257 2.687819 4.592466 2.152602 41 H 4.888079 7.130899 6.269364 9.753094 6.897771 42 H 7.643366 10.059192 9.629702 13.924447 10.616715 43 H 6.521785 8.787393 8.671919 13.627366 9.876296 44 H 3.380028 5.139830 5.009013 9.885449 6.130860 45 H 2.556541 3.927157 3.540187 8.132902 4.485792 46 H 2.766994 4.796205 4.187645 8.573824 5.083997 47 H 2.690435 4.482113 4.395359 9.435818 5.582035 48 H 3.436360 5.706860 5.403216 10.241555 6.526206 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036472 9.077448 9.031273 7.922568 6.712393 27 C 8.698275 9.605498 9.359302 8.137009 7.052978 28 C 10.081526 10.988725 10.717730 9.473258 8.413851 29 C 10.846824 11.853701 11.708771 10.518608 9.377769 30 C 10.332347 11.439375 11.457455 10.361845 9.131777 31 C 8.978980 10.110007 10.189888 9.146952 7.885054 32 H 7.948447 8.400356 8.132919 7.369545 6.859062 33 H 9.105673 10.072780 10.137521 9.239061 8.180517 34 H 5.103336 5.998937 5.846431 4.729974 3.535827 35 H 6.804414 8.074364 8.403206 7.546282 6.171290 36 H 2.932193 4.252798 5.275703 5.288972 4.291939 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247788 9.040381 8.663089 7.389030 6.406324 42 H 11.923894 12.919669 12.745667 11.534799 10.415952 43 H 11.065111 12.224336 12.325166 11.275111 10.012328 44 H 7.095349 8.254083 8.567403 7.791197 6.554827 45 H 5.426136 6.526800 6.825763 6.107352 4.917491 46 H 6.440755 7.428334 7.307565 6.150639 4.920071 47 H 6.779493 7.936266 8.091765 7.127054 5.814707 48 H 7.831982 8.935017 8.935038 7.822233 6.540018 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627976 5.616676 6.436687 7.198444 7.207990 33 H 3.174167 3.707445 4.121320 4.109441 3.623709 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059845 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220647 37 H 8.340747 9.143967 10.514585 11.166456 10.527490 38 H 10.055768 10.629483 12.015075 12.850784 12.390349 39 H 8.144745 8.174162 9.455701 10.593233 10.578468 40 H 5.893505 6.117435 7.455310 8.467913 8.313849 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745624 3.996889 4.937642 4.995526 4.059896 45 H 3.463033 4.490934 5.717382 6.142523 5.438012 46 H 3.324185 3.653434 4.731988 5.436512 5.219836 47 H 4.007344 4.726429 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472048 0.000000 33 H 3.117170 4.163172 0.000000 34 H 4.434974 5.040317 4.990446 0.000000 35 H 2.835357 7.123707 4.775679 3.474753 0.000000 36 H 7.860924 8.760490 8.544692 5.216189 5.207827 37 H 9.150403 8.403803 9.278471 5.631679 6.818144 38 H 11.044748 9.155401 10.910901 7.022418 8.942669 39 H 9.441230 7.423535 9.517820 5.019215 8.084087 40 H 7.126860 6.494774 7.597385 2.752243 5.630488 41 H 3.369651 5.280830 4.269629 3.172575 4.523808 42 H 3.390748 7.979699 4.876526 6.933496 6.066637 43 H 2.136503 7.996114 4.120424 6.556915 4.579107 44 H 2.813040 5.156232 2.674043 3.644858 2.556625 45 H 4.109388 4.602899 3.785352 2.558478 3.022903 46 H 4.246920 7.426668 6.270251 2.646018 3.063027 47 H 4.426127 8.601576 6.839900 3.874282 2.512201 48 H 3.062285 7.887491 5.749381 3.741842 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312227 0.000000 38 H 4.712220 2.456520 0.000000 39 H 6.302908 4.960175 4.306913 0.000000 40 H 4.764142 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804199 10.086092 7.324574 5.426020 42 H 11.096124 12.249506 13.922133 11.567813 9.485755 43 H 9.734637 11.177294 13.144220 11.543748 9.235805 44 H 6.030740 7.107295 9.061369 8.306317 6.113517 45 H 4.832541 5.528691 7.345083 6.678581 4.606670 46 H 5.807125 6.876375 8.453263 6.377331 4.041515 47 H 5.372221 6.965034 8.864991 7.545725 5.158383 48 H 6.703005 8.111958 9.924060 8.087243 5.702675 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482148 5.995941 4.538485 0.000000 45 H 4.566544 7.201886 6.089708 1.771813 0.000000 46 H 3.494521 6.390634 6.054385 4.766713 4.410453 47 H 4.896114 6.870052 5.981432 4.905120 4.824663 48 H 3.557315 5.128275 4.538815 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1694239433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000037 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 2.89D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2759. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3054 2486. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000094 0.000000708 0.000000304 2 9 0.000000348 0.000001076 0.000000642 3 9 -0.000000400 0.000000323 -0.000000137 4 8 -0.000000173 -0.000000087 -0.000000029 5 7 0.000000748 -0.000000046 0.000000327 6 7 0.000000769 -0.000000623 0.000000278 7 7 0.000000947 -0.000000538 0.000000383 8 7 -0.000000173 0.000000113 -0.000000236 9 7 -0.000000428 -0.000002048 -0.000001153 10 6 0.000000950 -0.000000781 0.000000233 11 6 0.000000875 -0.000000070 0.000000374 12 6 0.000000443 0.000000214 0.000000375 13 6 0.000000024 0.000000173 0.000000162 14 6 -0.000000197 0.000000614 0.000000214 15 6 -0.000000653 0.000000848 -0.000000048 16 6 -0.000000187 0.000000522 0.000000126 17 6 -0.000000146 0.000000323 0.000000120 18 6 -0.000000123 -0.000000079 -0.000000113 19 6 -0.000000460 -0.000001646 -0.000001052 20 6 -0.000000163 -0.000000485 -0.000000350 21 6 -0.000000015 -0.000000688 -0.000000178 22 6 -0.000000032 -0.000001091 -0.000000542 23 6 -0.000000286 -0.000001313 -0.000000756 24 6 -0.000000433 -0.000001147 -0.000000615 25 6 -0.000000323 -0.000000742 -0.000000583 26 6 -0.000000012 0.000000564 0.000000155 27 6 -0.000000276 0.000000351 0.000000106 28 6 -0.000000239 0.000000551 0.000000079 29 6 -0.000000130 0.000000913 0.000000307 30 6 0.000000032 0.000001102 0.000000614 31 6 0.000000175 0.000000895 0.000000471 32 1 0.000001014 -0.000001137 0.000000134 33 1 0.000000953 0.000000174 0.000000690 34 1 -0.000000148 -0.000000070 -0.000000270 35 1 -0.000000006 0.000000909 0.000000402 36 1 -0.000000030 0.000000253 0.000000157 37 1 0.000000101 -0.000000489 -0.000000129 38 1 0.000000000 -0.000001186 -0.000000531 39 1 -0.000000626 -0.000001308 -0.000000957 40 1 -0.000000503 -0.000000601 -0.000000578 41 1 -0.000000338 0.000000054 -0.000000171 42 1 -0.000000144 0.000001053 0.000000347 43 1 0.000000205 0.000001388 0.000000714 44 1 0.000000654 0.000000452 0.000000632 45 1 0.000000532 0.000000068 0.000000330 46 1 -0.000000783 0.000000533 -0.000000242 47 1 -0.000000762 0.000001033 -0.000000030 48 1 -0.000000674 0.000000966 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000036 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= 1.32D-11 DEPred=-8.50D-12 R=-1.55D+00 Trust test=-1.55D+00 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 Eigenvalues --- 0.00189 0.00258 0.00308 0.00396 0.00514 Eigenvalues --- 0.00804 0.00946 0.01202 0.01441 0.01630 Eigenvalues --- 0.01799 0.01930 0.02049 0.02068 0.02069 Eigenvalues --- 0.02129 0.02141 0.02165 0.02179 0.02186 Eigenvalues --- 0.02194 0.02202 0.02210 0.02229 0.02234 Eigenvalues --- 0.02252 0.02253 0.02270 0.02302 0.02400 Eigenvalues --- 0.02486 0.02516 0.03089 0.04639 0.04645 Eigenvalues --- 0.04871 0.05115 0.05458 0.05539 0.05581 Eigenvalues --- 0.05754 0.06021 0.06555 0.06699 0.07161 Eigenvalues --- 0.07412 0.08532 0.08576 0.09887 0.12624 Eigenvalues --- 0.15043 0.15566 0.15796 0.15893 0.15956 Eigenvalues --- 0.15996 0.15999 0.16001 0.16004 0.16017 Eigenvalues --- 0.16018 0.16114 0.16207 0.16922 0.18450 Eigenvalues --- 0.18901 0.19286 0.20809 0.22010 0.22082 Eigenvalues --- 0.22312 0.22985 0.23047 0.23362 0.23858 Eigenvalues --- 0.23980 0.24542 0.24787 0.24851 0.24979 Eigenvalues --- 0.25076 0.25127 0.25821 0.26189 0.26579 Eigenvalues --- 0.27438 0.29297 0.29478 0.29510 0.31124 Eigenvalues --- 0.32516 0.33491 0.34415 0.34477 0.34520 Eigenvalues --- 0.34569 0.34695 0.34794 0.35307 0.35361 Eigenvalues --- 0.35415 0.35443 0.35474 0.35491 0.35615 Eigenvalues --- 0.35693 0.35962 0.36071 0.36362 0.37060 Eigenvalues --- 0.39815 0.40385 0.41010 0.41826 0.42347 Eigenvalues --- 0.42883 0.44239 0.45363 0.45783 0.46551 Eigenvalues --- 0.46747 0.46823 0.47500 0.47533 0.47889 Eigenvalues --- 0.48004 0.48452 0.49142 0.50823 0.51376 Eigenvalues --- 0.52305 0.53730 0.54116 0.56076 0.59242 Eigenvalues --- 0.63754 0.67430 1.26113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.97768793D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88705118D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -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 0.000020 0.000004 NO Predicted change in Energy=-7.652285D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965471 7.979393 6.699122 2 9 0 -1.993585 10.817065 2.790059 3 9 0 2.391069 9.345629 -0.041706 4 8 0 1.083795 8.428314 4.480286 5 7 0 1.110962 11.214350 5.090824 6 7 0 2.125218 10.941056 5.939613 7 7 0 2.681797 12.650513 4.565844 8 7 0 -0.489283 7.380117 6.492283 9 7 0 3.766234 4.199926 11.972470 10 6 0 3.039722 11.827068 5.584908 11 6 0 1.460330 12.231173 4.281550 12 6 0 -0.109728 10.439023 5.114063 13 6 0 -0.053227 9.196323 4.182439 14 6 0 -1.352500 8.344426 4.379589 15 6 0 -1.369613 7.119281 3.455859 16 6 0 -1.475248 7.895620 5.810163 17 6 0 -2.183638 7.277656 8.054231 18 6 0 -0.864003 7.030445 7.772142 19 6 0 2.981163 4.681984 11.262305 20 6 0 0.123672 6.433772 8.681942 21 6 0 -0.110562 6.363011 10.063671 22 6 0 0.820036 5.787182 10.912887 23 6 0 2.016353 5.273842 10.390000 24 6 0 2.265957 5.345835 9.012370 25 6 0 1.325545 5.921070 8.171995 26 6 0 0.071672 9.646019 2.730611 27 6 0 1.188203 9.284990 1.974452 28 6 0 1.302791 9.709715 0.659447 29 6 0 0.338847 10.493373 0.044090 30 6 0 -0.779693 10.860656 0.785678 31 6 0 -0.892155 10.436134 2.099932 32 1 0 3.997095 11.884008 6.085699 33 1 0 0.802738 12.631568 3.522645 34 1 0 0.898808 7.980889 5.329981 35 1 0 -2.210900 8.979290 4.143891 36 1 0 -2.733834 7.069999 8.960799 37 1 0 -1.020664 6.776409 10.485648 38 1 0 0.630853 5.739914 11.979856 39 1 0 3.190942 4.948841 8.607965 40 1 0 1.514070 5.969947 7.105440 41 1 0 1.960916 8.672300 2.421527 42 1 0 0.461925 10.806417 -0.986576 43 1 0 -1.566286 11.471866 0.357103 44 1 0 -0.941646 11.087926 4.835973 45 1 0 -0.251917 10.115147 6.146429 46 1 0 -0.489830 6.497035 3.635499 47 1 0 -2.264919 6.519248 3.637502 48 1 0 -1.371370 7.427252 2.407457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927242 0.000000 3 F 8.717677 5.423025 0.000000 4 O 4.639108 4.246559 4.795710 0.000000 5 N 5.446915 3.884529 5.610138 2.852278 0.000000 6 N 5.938301 5.186483 6.196147 3.086757 1.350499 7 N 7.632947 5.326738 5.677701 4.515296 2.192189 8 N 2.556056 5.270862 7.406259 2.760692 4.384770 9 N 9.349248 12.699556 13.141909 9.011525 10.178884 10 C 7.218616 5.845123 6.183613 4.073987 2.083184 11 C 6.596212 4.019176 5.280452 3.826619 1.345701 12 C 4.088699 3.015432 5.833648 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848712 3.008577 5.879163 2.439818 3.848502 15 C 3.715550 3.808705 5.597528 2.963482 5.059244 16 C 1.737248 4.233738 7.162074 2.932752 4.268477 17 C 1.714648 6.346262 9.526209 4.977270 5.927372 18 C 2.543235 6.358899 8.775636 4.072379 5.347431 19 C 8.188895 11.583017 12.242486 7.976891 9.179142 20 C 3.982879 7.642664 9.472172 4.749100 6.060099 21 C 4.699297 8.734404 10.829257 6.071751 7.053852 22 C 6.073851 9.959745 11.624706 6.958700 7.964622 23 C 6.764700 10.225753 11.204479 6.763512 8.011906 24 C 6.297189 9.316395 9.899005 5.607047 7.152063 25 C 4.981854 7.997038 8.962579 4.469165 6.128497 26 C 5.267918 2.374904 3.627062 2.359779 3.018342 27 C 6.424959 3.624395 2.348501 2.650282 3.666083 28 C 7.595377 4.078214 1.344813 4.035933 4.683783 29 C 7.843984 3.617370 2.352932 4.949672 5.156112 30 C 6.931675 2.343710 3.610208 4.799895 4.715289 31 C 5.611307 1.354449 4.068829 3.688062 3.682870 32 H 8.006224 6.920105 6.824059 4.796508 3.125377 33 H 6.777325 3.412994 5.101449 4.320117 2.136046 34 H 4.099659 4.781321 5.739719 0.977953 3.249227 35 H 2.845765 2.292925 6.231496 3.357343 4.114237 36 H 2.448639 7.257169 10.606046 6.041052 6.850899 37 H 4.423486 8.746174 11.360722 6.574338 7.303649 38 H 6.770152 10.822083 12.673495 7.979737 8.812418 39 H 7.122454 9.755173 9.735931 5.795217 7.480187 40 H 4.926384 7.377039 7.952739 3.622174 5.632489 41 H 6.561039 4.513746 2.589579 2.251079 3.782801 42 H 8.877447 4.504732 2.597744 5.994053 6.125556 43 H 7.374028 2.555508 4.510054 5.769469 5.444454 44 H 4.150924 2.316399 6.159086 3.361913 2.072229 45 H 3.497183 3.845948 6.772779 2.721316 2.044502 46 H 4.208560 4.651742 5.471371 2.630551 5.189756 47 H 3.463571 4.388965 6.572916 3.945719 5.962609 48 H 4.611335 3.467617 4.882061 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452117 6.445463 0.000000 9 N 9.194082 11.289222 7.632529 0.000000 10 C 1.321798 1.358184 5.749137 9.975072 0.000000 11 C 2.203554 1.322366 5.676361 11.356424 2.087228 12 C 2.434862 3.603310 3.376456 10.049237 3.473816 13 C 3.298087 4.422532 2.970543 10.011835 4.295820 14 C 4.612016 5.903612 2.477602 10.051377 5.733516 15 C 5.743591 6.945540 3.172205 10.364951 6.792521 16 C 4.717498 6.437263 1.305051 8.894117 5.990991 17 C 6.038075 8.044185 2.306734 7.760541 7.353788 18 C 5.252284 7.378226 1.378668 6.862484 6.559775 19 C 8.260731 10.412957 6.486681 1.163207 9.126253 20 C 5.642887 7.882522 2.462903 5.393135 6.868960 21 C 6.554774 8.806592 3.732660 4.832390 7.735601 22 C 7.280067 9.531864 4.877858 3.510297 8.354315 23 C 7.206602 9.422255 5.089873 2.592217 8.190297 24 C 6.384994 8.561708 4.252116 3.510859 7.372421 25 C 5.551871 7.754299 2.871211 4.833520 6.671749 26 C 4.023912 4.382673 4.427093 11.345558 4.659754 27 C 4.398073 4.502541 5.182016 11.509321 4.788076 28 C 5.483861 5.080343 6.531503 12.822278 5.635625 29 C 6.176466 5.530725 7.208145 13.915485 6.306674 30 C 5.916757 5.429103 6.690577 13.790398 6.209226 31 C 4.909443 4.874149 5.366031 12.572107 5.435017 32 H 2.101052 2.151162 6.370080 9.682587 1.081941 33 H 3.232416 2.149299 6.169748 12.299367 3.147101 34 H 3.261644 5.056515 1.907530 8.163362 4.409262 35 H 5.086754 6.131428 3.322087 10.947836 6.144543 36 H 6.908186 8.932348 3.350784 7.717407 8.207332 37 H 6.921510 9.124550 4.073549 5.635894 8.124847 38 H 8.109842 10.340712 5.835960 3.493170 9.151581 39 H 6.645488 8.712849 4.891960 3.494528 7.514768 40 H 5.142429 7.241761 2.525463 5.647406 6.240633 41 H 4.189413 4.576455 4.923846 10.699617 4.596016 42 H 7.124378 6.257626 8.281162 14.916469 7.132402 43 H 6.713671 6.094991 7.452702 14.704885 6.976491 44 H 3.262706 3.955249 4.086054 10.978993 4.118073 45 H 2.525009 4.187244 2.767010 9.223781 3.752448 46 H 5.647720 6.984988 2.990158 9.638251 6.683351 47 H 6.642696 7.932480 3.470411 10.546362 7.752713 48 H 6.086796 6.954801 4.179247 11.326963 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392785 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900999 3.918883 2.564156 1.534454 0.000000 16 C 5.454475 2.969528 2.522589 1.504339 2.481251 17 C 7.214497 4.789565 4.817749 3.915583 4.672552 18 C 6.680893 4.387792 4.270170 3.670775 4.346703 19 C 10.393947 8.972067 8.928118 8.919972 9.263383 20 C 7.399998 5.369011 5.282850 4.933551 5.478299 21 C 8.386654 6.411903 6.528387 6.146317 6.769072 22 C 9.268745 7.492025 7.594982 7.344617 7.885195 23 C 9.275063 7.683413 7.629078 7.543388 7.934275 24 C 8.392710 6.839681 6.597962 6.599049 6.872939 25 C 7.414252 5.641175 5.342738 5.237072 5.562510 26 C 3.319158 2.518453 1.525002 2.538018 2.997948 27 C 3.751899 3.587976 2.534604 3.622777 3.664326 28 C 4.416129 4.729768 3.809702 4.770120 4.655321 29 C 4.715267 5.090069 4.354538 5.125932 5.093477 30 C 4.372315 4.400176 3.851719 4.424445 4.634194 31 C 3.676385 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460723 5.220263 6.637591 7.643313 33 H 1.081055 2.858751 3.601237 4.874319 5.925274 34 H 4.413551 2.665744 1.923669 2.470586 3.066013 35 H 4.906285 2.736235 2.168904 1.093369 2.154248 36 H 8.131673 5.747489 5.877042 4.951740 5.671674 37 H 8.625579 6.564943 6.820730 6.312904 7.046791 38 H 10.103880 8.352795 8.556543 8.275339 8.863579 39 H 8.645533 7.296840 6.939093 7.074746 7.214822 40 H 6.868784 5.155089 4.627079 4.613636 4.791245 41 H 4.046708 3.828659 2.726203 3.862672 3.817608 42 H 5.547963 6.138368 5.438428 6.176509 6.056792 43 H 5.013805 5.081043 4.701132 5.099703 5.346585 44 H 2.717331 1.091099 2.189647 2.811384 4.223507 45 H 3.299565 1.091280 2.177376 2.732848 4.178950 46 H 6.091046 4.227281 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699282 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722668 3.028543 2.502848 3.717706 1.403228 22 C 5.979267 4.406300 3.774383 2.452351 2.424895 23 C 6.327710 5.206823 4.270280 1.429010 2.800918 24 C 5.545462 4.944578 3.764668 2.452432 2.425319 25 C 4.161915 3.764114 2.486909 3.718390 1.402643 26 C 3.865294 6.247919 5.756192 10.290607 6.763104 27 C 4.872063 7.236188 6.550399 10.519819 7.365670 28 C 6.126852 8.529533 7.903411 11.853928 8.745430 29 C 6.579275 8.992560 8.553450 12.907457 9.546683 30 C 5.875430 8.224404 7.967954 12.731054 9.097492 31 C 4.534316 6.862768 6.616152 11.491820 7.770049 32 H 6.777144 7.955819 7.073290 8.927403 7.172793 33 H 5.731593 7.623522 7.225567 11.306801 8.092722 34 H 2.423631 4.173434 3.158322 7.100102 3.772274 35 H 2.119431 4.264629 4.333167 9.802866 5.702964 36 H 3.491732 1.080602 2.216019 6.607627 2.940729 37 H 4.829021 2.741449 2.729871 4.583060 2.163392 38 H 6.866428 5.069175 4.648109 2.675454 3.408065 39 H 6.187450 5.883545 4.634032 2.675956 3.408612 40 H 3.784439 4.035263 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269364 9.753096 6.897773 42 H 7.643365 10.059192 9.629703 13.924451 10.616717 43 H 6.521785 8.787395 8.671921 13.627371 9.876300 44 H 3.380028 5.139834 5.009019 9.885458 6.130867 45 H 2.556543 3.927163 3.540195 8.132912 4.485802 46 H 2.766994 4.796202 4.187642 8.573819 5.083992 47 H 2.690435 4.482108 4.395354 9.435812 5.582029 48 H 3.436360 5.706857 5.403214 10.241552 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036487 9.077461 9.031277 7.922561 6.712384 27 C 8.698288 9.605510 9.359305 8.137001 7.052968 28 C 10.081539 10.988737 10.717733 9.473250 8.413841 29 C 10.846837 11.853714 11.708775 10.518601 9.377760 30 C 10.332362 11.439389 11.457459 10.361838 9.131769 31 C 8.978996 10.110021 10.189892 9.146946 7.885046 32 H 7.948491 8.400400 8.132936 7.369528 6.859041 33 H 9.105709 10.072814 10.137532 9.239047 8.180499 34 H 5.103350 5.998949 5.846435 4.729968 3.535817 35 H 6.804420 8.074369 8.403207 7.546279 6.171286 36 H 2.932187 4.252795 5.275706 5.288980 4.291947 37 H 1.085012 2.132905 3.389739 3.875431 3.404305 38 H 2.147023 1.084641 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247800 9.040393 8.663091 7.389021 6.406313 42 H 11.923907 12.919681 12.745670 11.534791 10.415943 43 H 11.065125 12.224350 12.325171 11.275105 10.012320 44 H 7.095376 8.254108 8.567412 7.791189 6.554815 45 H 5.426168 6.526828 6.825773 6.107343 4.917478 46 H 6.440746 7.428325 7.307560 6.150640 4.920073 47 H 6.779478 7.936252 8.091759 7.127057 5.814712 48 H 7.831977 8.935012 8.935035 7.822233 6.540018 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446002 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627980 5.616682 6.436694 7.198450 7.207993 33 H 3.174158 3.707434 4.121308 4.109430 3.623700 34 H 3.195862 3.611648 4.996591 5.879352 5.635699 35 H 2.766229 4.043985 5.002089 5.059845 4.106761 36 H 7.302190 8.312496 9.600775 10.033373 9.220648 37 H 8.340771 9.143989 10.514607 11.166479 10.527514 38 H 10.055787 10.629501 12.015093 12.850803 12.390369 39 H 8.144729 8.174145 9.455684 10.593217 10.578453 40 H 5.893483 6.117412 7.455288 8.467893 8.313830 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996891 4.937644 4.995528 4.059897 45 H 3.463033 4.490934 5.717382 6.142524 5.438012 46 H 3.324185 3.653432 4.731986 5.436511 5.219836 47 H 4.007344 4.726427 5.637060 5.957003 5.402464 48 H 2.666407 3.192194 3.926362 4.232192 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472050 0.000000 33 H 3.117163 4.163172 0.000000 34 H 4.434974 5.040320 4.990441 0.000000 35 H 2.835357 7.123707 4.775677 3.474752 0.000000 36 H 7.860925 8.760496 8.544700 5.216191 5.207826 37 H 9.150428 8.403869 9.278528 5.631701 6.818155 38 H 11.044769 9.155465 10.910950 7.022436 8.942676 39 H 9.441216 7.423493 9.517788 5.019200 8.084081 40 H 7.126840 6.494721 7.597342 2.752215 5.630481 41 H 3.369651 5.280838 4.269618 3.172574 4.523807 42 H 3.390748 7.979705 4.876516 6.933496 6.066636 43 H 2.136503 7.996116 4.120418 6.556914 4.579107 44 H 2.813041 5.156231 2.674048 3.644859 2.556625 45 H 4.109388 4.602896 3.785355 2.558478 3.022903 46 H 4.246920 7.426671 6.270244 2.646017 3.063027 47 H 4.426127 8.601577 6.839895 3.874280 2.512201 48 H 3.062285 7.887494 5.749374 3.741841 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312210 0.000000 38 H 4.712213 2.456519 0.000000 39 H 6.302918 4.960174 4.306913 0.000000 40 H 4.764154 4.301287 4.959124 2.472274 0.000000 41 H 8.207930 8.804219 10.086109 7.324556 5.425995 42 H 11.096123 12.249529 13.922152 11.567797 9.485735 43 H 9.734638 11.177318 13.144241 11.543734 9.235787 44 H 6.030743 7.107338 9.061404 8.306297 6.113488 45 H 4.832548 5.528740 7.345121 6.678559 4.606636 46 H 5.807121 6.876364 8.453251 6.377335 4.041525 47 H 5.372216 6.965014 8.864972 7.545734 5.158399 48 H 6.703001 8.111953 9.924053 8.087244 5.702679 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995943 4.538487 0.000000 45 H 4.566544 7.201887 6.089708 1.771813 0.000000 46 H 3.494518 6.390632 6.054385 4.766713 4.410454 47 H 4.896111 6.870050 5.981432 4.905121 4.824664 48 H 3.557313 5.128273 4.538815 4.413943 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1691504014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000032 -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 3.66D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3511 3364. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000091 0.000000700 0.000000349 2 9 0.000000292 0.000001100 0.000000683 3 9 -0.000000470 0.000000372 -0.000000097 4 8 -0.000000087 -0.000000025 -0.000000268 5 7 0.000000612 -0.000000275 0.000000424 6 7 0.000000690 -0.000000528 0.000000104 7 7 0.000001193 -0.000000476 0.000000426 8 7 -0.000000185 -0.000000027 0.000000095 9 7 -0.000000386 -0.000002069 -0.000001118 10 6 0.000000896 -0.000000758 0.000000181 11 6 0.000000893 -0.000000191 0.000000634 12 6 0.000000616 0.000000138 0.000000344 13 6 0.000000013 0.000000521 0.000000168 14 6 -0.000000129 0.000000624 0.000000139 15 6 -0.000000630 0.000000799 -0.000000004 16 6 -0.000000147 0.000000414 0.000000079 17 6 0.000000141 0.000000253 0.000000011 18 6 -0.000000166 -0.000000079 0.000000018 19 6 -0.000000304 -0.000001744 -0.000000916 20 6 -0.000000220 -0.000000452 -0.000000356 21 6 -0.000000052 -0.000000611 -0.000000506 22 6 -0.000000139 -0.000001014 -0.000000496 23 6 -0.000000345 -0.000001283 -0.000000742 24 6 -0.000000493 -0.000001120 -0.000000921 25 6 -0.000000496 -0.000000708 -0.000000480 26 6 0.000000014 0.000000476 0.000000290 27 6 -0.000000110 0.000000330 -0.000000082 28 6 -0.000000327 0.000000552 0.000000098 29 6 -0.000000049 0.000000884 0.000000346 30 6 0.000000151 0.000001087 0.000000442 31 6 0.000000003 0.000000972 0.000000460 32 1 0.000001010 -0.000001115 0.000000104 33 1 0.000000863 0.000000239 0.000000574 34 1 -0.000000215 -0.000000222 0.000000023 35 1 -0.000000058 0.000000976 0.000000365 36 1 0.000000068 0.000000276 0.000000088 37 1 0.000000145 -0.000000448 -0.000000119 38 1 0.000000038 -0.000001169 -0.000000481 39 1 -0.000000611 -0.000001348 -0.000000928 40 1 -0.000000517 -0.000000626 -0.000000566 41 1 -0.000000330 0.000000060 -0.000000168 42 1 -0.000000153 0.000001042 0.000000398 43 1 0.000000194 0.000001386 0.000000739 44 1 0.000000624 0.000000468 0.000000538 45 1 0.000000510 0.000000045 0.000000363 46 1 -0.000000781 0.000000540 -0.000000235 47 1 -0.000000802 0.000001021 -0.000000015 48 1 -0.000000677 0.000001013 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002069 RMS 0.000000607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000045 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= -3.73D-11 DEPred=-7.65D-12 R= 4.87D+00 Trust test= 4.87D+00 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 Eigenvalues --- 0.00192 0.00261 0.00305 0.00396 0.00492 Eigenvalues --- 0.00806 0.00950 0.01217 0.01436 0.01630 Eigenvalues --- 0.01799 0.01929 0.02049 0.02068 0.02069 Eigenvalues --- 0.02129 0.02142 0.02165 0.02178 0.02186 Eigenvalues --- 0.02194 0.02202 0.02210 0.02229 0.02234 Eigenvalues --- 0.02252 0.02254 0.02271 0.02302 0.02402 Eigenvalues --- 0.02486 0.02516 0.03095 0.04637 0.04645 Eigenvalues --- 0.04897 0.05114 0.05452 0.05537 0.05583 Eigenvalues --- 0.05731 0.06034 0.06567 0.06695 0.07158 Eigenvalues --- 0.07409 0.08491 0.08586 0.09883 0.12626 Eigenvalues --- 0.15031 0.15570 0.15814 0.15897 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16017 Eigenvalues --- 0.16018 0.16114 0.16200 0.16913 0.18468 Eigenvalues --- 0.18955 0.19279 0.20846 0.22014 0.22137 Eigenvalues --- 0.22341 0.22982 0.23041 0.23361 0.23869 Eigenvalues --- 0.23971 0.24574 0.24785 0.24845 0.24979 Eigenvalues --- 0.25077 0.25122 0.25810 0.26197 0.26595 Eigenvalues --- 0.27441 0.29290 0.29458 0.29487 0.31118 Eigenvalues --- 0.32520 0.33488 0.34416 0.34475 0.34521 Eigenvalues --- 0.34583 0.34697 0.34796 0.35318 0.35368 Eigenvalues --- 0.35416 0.35442 0.35477 0.35492 0.35618 Eigenvalues --- 0.35698 0.35967 0.36098 0.36357 0.37074 Eigenvalues --- 0.39773 0.40392 0.41045 0.41848 0.42340 Eigenvalues --- 0.42884 0.44343 0.45357 0.45735 0.46544 Eigenvalues --- 0.46738 0.46822 0.47495 0.47551 0.47876 Eigenvalues --- 0.48002 0.48496 0.49176 0.50796 0.51432 Eigenvalues --- 0.52282 0.53726 0.54103 0.56055 0.59226 Eigenvalues --- 0.63725 0.67491 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-2.95830409D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91832284D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.14158 D30 0.92916 0.00000 0.00000 0.00000 0.00000 0.92916 D31 3.04370 -0.00000 0.00000 -0.00000 -0.00000 3.04370 D32 -1.12534 -0.00000 0.00000 -0.00000 -0.00000 -1.12534 D33 3.05758 0.00000 0.00000 -0.00000 -0.00000 3.05758 D34 -1.11107 -0.00000 0.00000 -0.00000 -0.00000 -1.11107 D35 1.00308 0.00000 0.00000 -0.00000 -0.00000 1.00308 D36 -1.13878 0.00000 0.00000 -0.00000 -0.00000 -1.13879 D37 0.97576 -0.00000 0.00000 -0.00000 -0.00000 0.97576 D38 3.08991 -0.00000 0.00000 -0.00000 -0.00000 3.08991 D39 -1.05793 -0.00000 0.00000 0.00000 0.00000 -1.05793 D40 1.07178 0.00000 0.00000 0.00000 0.00000 1.07178 D41 3.13584 -0.00000 0.00000 0.00000 0.00000 3.13584 D42 3.11586 0.00000 0.00000 0.00000 0.00000 3.11586 D43 -1.03762 0.00000 0.00000 0.00000 0.00000 -1.03762 D44 1.02644 -0.00000 0.00000 0.00000 0.00000 1.02645 D45 1.00841 0.00000 0.00000 0.00000 0.00000 1.00841 D46 3.13812 0.00000 0.00000 0.00000 0.00000 3.13812 D47 -1.08101 -0.00000 0.00000 0.00000 0.00000 -1.08101 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0.01324 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000024 0.000004 NO Predicted change in Energy=-1.076774D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965473 7.979382 6.699115 2 9 0 -1.993586 10.817061 2.790059 3 9 0 2.391076 9.345645 -0.041702 4 8 0 1.083794 8.428310 4.480284 5 7 0 1.110956 11.214345 5.090831 6 7 0 2.125215 10.941045 5.939615 7 7 0 2.681787 12.650517 4.565862 8 7 0 -0.489284 7.380110 6.492277 9 7 0 3.766238 4.199937 11.972471 10 6 0 3.039716 11.827063 5.584917 11 6 0 1.460320 12.231177 4.281567 12 6 0 -0.109732 10.439016 5.114066 13 6 0 -0.053228 9.196319 4.182438 14 6 0 -1.352500 8.344419 4.379583 15 6 0 -1.369609 7.119276 3.455851 16 6 0 -1.475249 7.895610 5.810156 17 6 0 -2.183638 7.277649 8.054226 18 6 0 -0.864003 7.030440 7.772137 19 6 0 2.981165 4.681993 11.262305 20 6 0 0.123673 6.433771 8.681938 21 6 0 -0.110541 6.363054 10.063673 22 6 0 0.820057 5.787229 10.912890 23 6 0 2.016354 5.273848 10.389999 24 6 0 2.265939 5.345798 9.012363 25 6 0 1.325527 5.921030 8.171987 26 6 0 0.071673 9.646019 2.730612 27 6 0 1.188206 9.284996 1.974454 28 6 0 1.302797 9.709726 0.659450 29 6 0 0.338852 10.493384 0.044094 30 6 0 -0.779690 10.860661 0.785681 31 6 0 -0.892154 10.436135 2.099933 32 1 0 3.997089 11.884001 6.085707 33 1 0 0.802725 12.631577 3.522667 34 1 0 0.898808 7.980883 5.329978 35 1 0 -2.210901 8.979282 4.143885 36 1 0 -2.733833 7.069990 8.960793 37 1 0 -1.020628 6.776487 10.485652 38 1 0 0.630890 5.739996 11.979863 39 1 0 3.190909 4.948772 8.607955 40 1 0 1.514036 5.969875 7.105427 41 1 0 1.960920 8.672306 2.421528 42 1 0 0.461932 10.806431 -0.986570 43 1 0 -1.566284 11.471871 0.357107 44 1 0 -0.941650 11.087918 4.835974 45 1 0 -0.251923 10.115136 6.146430 46 1 0 -0.489825 6.497031 3.635491 47 1 0 -2.264915 6.519241 3.637489 48 1 0 -1.371365 7.427250 2.407449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927241 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795711 0.000000 5 N 5.446911 3.884530 5.610137 2.852279 0.000000 6 N 5.938299 5.186482 6.196139 3.086753 1.350499 7 N 7.632944 5.326739 5.677705 4.515301 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384767 9 N 9.349247 12.699550 13.141907 9.011521 10.178870 10 C 7.218614 5.845123 6.183608 4.073987 2.083185 11 C 6.596207 4.019178 5.280459 3.826625 1.345701 12 C 4.088697 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715552 3.808705 5.597530 2.963481 5.059244 16 C 1.737249 4.233737 7.162075 2.932752 4.268476 17 C 1.714649 6.346259 9.526209 4.977268 5.927364 18 C 2.543235 6.358895 8.775636 4.072376 5.347422 19 C 8.188894 11.583012 12.242485 7.976887 9.179128 20 C 3.982879 7.642660 9.472171 4.749097 6.060088 21 C 4.699298 8.734385 10.829244 6.071734 7.053809 22 C 6.073851 9.959728 11.624694 6.958684 7.964583 23 C 6.764698 10.225748 11.204478 6.763507 8.011893 24 C 6.297186 9.316401 9.899017 5.607057 7.152079 25 C 4.981851 7.997047 8.962592 4.469178 6.128518 26 C 5.267918 2.374904 3.627062 2.359779 3.018342 27 C 6.424960 3.624395 2.348501 2.650282 3.666082 28 C 7.595378 4.078214 1.344813 4.035933 4.683782 29 C 7.843984 3.617370 2.352932 4.949672 5.156112 30 C 6.931675 2.343710 3.610207 4.799895 4.715289 31 C 5.611306 1.354449 4.068829 3.688062 3.682870 32 H 8.006222 6.920105 6.824050 4.796506 3.125377 33 H 6.777320 3.412996 5.101464 4.320126 2.136046 34 H 4.099659 4.781322 5.739720 0.977953 3.249227 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448640 7.257166 10.606046 6.041050 6.850890 37 H 4.423487 8.746143 11.360698 6.574310 7.303583 38 H 6.770154 10.822059 12.673476 7.979715 8.812362 39 H 7.122451 9.755189 9.735953 5.795238 7.480225 40 H 4.926379 7.377061 7.952765 3.622208 5.632542 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994053 6.125556 43 H 7.374028 2.555508 4.510054 5.769469 5.444454 44 H 4.150922 2.316398 6.159083 3.361913 2.072228 45 H 3.497179 3.845947 6.772779 2.721317 2.044502 46 H 4.208562 4.651742 5.471375 2.630550 5.189756 47 H 3.463574 4.388965 6.572918 3.945719 5.962609 48 H 4.611337 3.467617 4.882063 3.365497 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452112 6.445461 0.000000 9 N 9.194065 11.289207 7.632528 0.000000 10 C 1.321798 1.358184 5.749133 9.975055 0.000000 11 C 2.203554 1.322366 5.676359 11.356411 2.087228 12 C 2.434862 3.603310 3.376453 10.049227 3.473816 13 C 3.298083 4.422534 2.970541 10.011831 4.295819 14 C 4.612014 5.903614 2.477602 10.051376 5.733515 15 C 5.743588 6.945543 3.172206 10.364954 6.792520 16 C 4.717497 6.437263 1.305051 8.894116 5.990990 17 C 6.038068 8.044176 2.306733 7.760539 7.353780 18 C 5.252275 7.378218 1.378668 6.862484 6.559767 19 C 8.260715 10.412942 6.486680 1.163207 9.126236 20 C 5.642874 7.882510 2.462903 5.393134 6.868947 21 C 6.554728 8.806544 3.732655 4.832391 7.735552 22 C 7.280022 9.531817 4.877854 3.510297 8.354267 23 C 7.206587 9.422241 5.089872 2.592218 8.190281 24 C 6.385012 8.561731 4.252118 3.510859 7.372443 25 C 5.551895 7.754326 2.871215 4.833520 6.671776 26 C 4.023908 4.382676 4.427092 11.345553 4.659752 27 C 4.398067 4.502545 5.182016 11.509318 4.788072 28 C 5.483855 5.080346 6.531503 12.822275 5.635621 29 C 6.176461 5.530728 7.208145 13.915481 6.306670 30 C 5.916754 5.429105 6.690576 13.790394 6.209224 31 C 4.909441 4.874151 5.366030 12.572103 5.435016 32 H 2.101052 2.151162 6.370077 9.682567 1.081941 33 H 3.232416 2.149299 6.169747 12.299355 3.147101 34 H 3.261640 5.056518 1.907528 8.163358 4.409261 35 H 5.086754 6.131429 3.322087 10.947834 6.144543 36 H 6.908179 8.932338 3.350784 7.717404 8.207323 37 H 6.921439 9.124474 4.073540 5.635896 8.124771 38 H 8.109779 10.340643 5.835955 3.493170 9.151511 39 H 6.645531 8.712899 4.891964 3.494528 7.514819 40 H 5.142489 7.241824 2.525471 5.647407 6.240697 41 H 4.189405 4.576460 4.923847 10.699615 4.596012 42 H 7.124372 6.257629 8.281162 14.916466 7.132399 43 H 6.713669 6.094993 7.452701 14.704880 6.976489 44 H 3.262707 3.955247 4.086052 10.978983 4.118073 45 H 2.525012 4.187244 2.767006 9.223771 3.752450 46 H 5.647715 6.984992 2.990160 9.638255 6.683350 47 H 6.642693 7.932483 3.470414 10.546368 7.752712 48 H 6.086791 6.954805 4.179247 11.326966 6.993732 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392789 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901003 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969527 2.522589 1.504339 2.481252 17 C 7.214488 4.789558 4.817747 3.915583 4.672556 18 C 6.680885 4.387785 4.270167 3.670775 4.346706 19 C 10.393934 8.972057 8.928113 8.919971 9.263386 20 C 7.399987 5.369001 5.282846 4.933551 5.478303 21 C 8.386609 6.411869 6.528368 6.146311 6.769079 22 C 9.268703 7.491995 7.594966 7.344612 7.885203 23 C 9.275050 7.683402 7.629073 7.543387 7.934278 24 C 8.392729 6.839693 6.597971 6.599052 6.872937 25 C 7.414276 5.641191 5.342750 5.237076 5.562507 26 C 3.319163 2.518453 1.525002 2.538019 2.997949 27 C 3.751906 3.587976 2.534604 3.622778 3.664328 28 C 4.416136 4.729767 3.809702 4.770120 4.655323 29 C 4.715272 5.090069 4.354538 5.125933 5.093479 30 C 4.372320 4.400175 3.851719 4.424445 4.634196 31 C 3.676389 3.114031 2.564716 3.127938 3.614972 32 H 3.132195 4.460723 5.220262 6.637590 7.643310 33 H 1.081055 2.858750 3.601243 4.874323 5.925282 34 H 4.413555 2.665743 1.923670 2.470586 3.066013 35 H 4.906286 2.736235 2.168904 1.093369 2.154248 36 H 8.131663 5.747483 5.877040 4.951741 5.671678 37 H 8.625509 6.564890 6.820700 6.312894 7.046800 38 H 10.103819 8.352753 8.556519 8.275332 8.863588 39 H 8.645576 7.296867 6.939112 7.074752 7.214817 40 H 6.868841 5.155130 4.627107 4.613645 4.791236 41 H 4.046716 3.828658 2.726203 3.862673 3.817610 42 H 5.547968 6.138367 5.438428 6.176509 6.056794 43 H 5.013808 5.081043 4.701132 5.099703 5.346586 44 H 2.717328 1.091099 2.189647 2.811384 4.223507 45 H 3.299564 1.091280 2.177377 2.732848 4.178949 46 H 6.091052 4.227280 2.788534 2.170420 1.092464 47 H 6.849702 4.710597 3.515007 2.171285 1.092981 48 H 5.882897 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424894 23 C 6.327708 5.206822 4.270279 1.429010 2.800917 24 C 5.545463 4.944574 3.764667 2.452433 2.425319 25 C 4.161917 3.764109 2.486908 3.718390 1.402643 26 C 3.865294 6.247918 5.756189 10.290603 6.763101 27 C 4.872063 7.236187 6.550398 10.519816 7.365668 28 C 6.126853 8.529533 7.903410 11.853926 8.745429 29 C 6.579276 8.992560 8.553449 12.907454 9.546681 30 C 5.875430 8.224402 7.967952 12.731050 9.097488 31 C 4.534315 6.862766 6.616150 11.491815 7.770045 32 H 6.777144 7.955812 7.073282 8.927384 7.172780 33 H 5.731593 7.623512 7.225559 11.306790 8.092712 34 H 2.423631 4.173432 3.158319 7.100098 3.772270 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829014 2.741457 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187452 5.883540 4.634031 2.675956 3.408612 40 H 3.784443 4.035255 2.687819 4.592466 2.152602 41 H 4.888079 7.130899 6.269364 9.753094 6.897772 42 H 7.643366 10.059192 9.629702 13.924448 10.616715 43 H 6.521785 8.787393 8.671919 13.627366 9.876296 44 H 3.380028 5.139828 5.009012 9.885449 6.130859 45 H 2.556541 3.927155 3.540186 8.132902 4.485791 46 H 2.766994 4.796205 4.187645 8.573823 5.083996 47 H 2.690436 4.482114 4.395359 9.435818 5.582035 48 H 3.436360 5.706861 5.403217 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036470 9.077446 9.031273 7.922570 6.712396 27 C 8.698273 9.605496 9.359302 8.137012 7.052981 28 C 10.081524 10.988723 10.717731 9.473260 8.413853 29 C 10.846822 11.853699 11.708771 10.518610 9.377771 30 C 10.332345 11.439373 11.457455 10.361847 9.131780 31 C 8.978978 10.110005 10.189888 9.146954 7.885056 32 H 7.948439 8.400349 8.132918 7.369552 6.859069 33 H 9.105668 10.072775 10.137520 9.239066 8.180522 34 H 5.103334 5.998935 5.846431 4.729977 3.535830 35 H 6.804413 8.074363 8.403206 7.546282 6.171290 36 H 2.932194 4.252798 5.275703 5.288971 4.291937 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247786 9.040380 8.663090 7.389033 6.406326 42 H 11.923892 12.919667 12.745667 11.534801 10.415954 43 H 11.065108 12.224334 12.325166 11.275113 10.012330 44 H 7.095344 8.254079 8.567403 7.791200 6.554830 45 H 5.426131 6.526796 6.825763 6.107356 4.917495 46 H 6.440755 7.428334 7.307564 6.150637 4.920069 47 H 6.779495 7.936268 8.091765 7.127052 5.814704 48 H 7.831983 8.935017 8.935037 7.822232 6.540017 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627976 5.616676 6.436687 7.198444 7.207990 33 H 3.174169 3.707448 4.121322 4.109443 3.623710 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059845 4.106761 36 H 7.302189 8.312496 9.600775 10.033372 9.220647 37 H 8.340742 9.143963 10.514581 11.166452 10.527486 38 H 10.055764 10.629480 12.015072 12.850781 12.390345 39 H 8.144748 8.174166 9.455706 10.593237 10.578471 40 H 5.893510 6.117441 7.455315 8.467917 8.313853 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996889 4.937642 4.995526 4.059895 45 H 3.463033 4.490934 5.717382 6.142523 5.438012 46 H 3.324186 3.653434 4.731988 5.436513 5.219837 47 H 4.007344 4.726429 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472048 0.000000 33 H 3.117171 4.163172 0.000000 34 H 4.434974 5.040318 4.990447 0.000000 35 H 2.835357 7.123707 4.775679 3.474752 0.000000 36 H 7.860923 8.760487 8.544689 5.216189 5.207827 37 H 9.150399 8.403790 9.278461 5.631676 6.818142 38 H 11.044745 9.155390 10.910893 7.022416 8.942668 39 H 9.441234 7.423547 9.517829 5.019218 8.084088 40 H 7.126864 6.494787 7.597395 2.752249 5.630490 41 H 3.369651 5.280831 4.269631 3.172575 4.523808 42 H 3.390748 7.979699 4.876528 6.933496 6.066636 43 H 2.136503 7.996114 4.120425 6.556915 4.579107 44 H 2.813039 5.156232 2.674043 3.644859 2.556625 45 H 4.109388 4.602899 3.785352 2.558479 3.022903 46 H 4.246921 7.426668 6.270253 2.646017 3.063027 47 H 4.426127 8.601576 6.839901 3.874281 2.512201 48 H 3.062286 7.887490 5.749383 3.741841 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312230 0.000000 38 H 4.712221 2.456521 0.000000 39 H 6.302907 4.960175 4.306913 0.000000 40 H 4.764140 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804195 10.086089 7.324579 5.426025 42 H 11.096123 12.249502 13.922130 11.567817 9.485759 43 H 9.734637 11.177289 13.144217 11.543752 9.235809 44 H 6.030738 7.107287 9.061363 8.306323 6.113524 45 H 4.832539 5.528683 7.345077 6.678587 4.606678 46 H 5.807125 6.876377 8.453263 6.377328 4.041511 47 H 5.372222 6.965038 8.864993 7.545721 5.158378 48 H 6.703005 8.111959 9.924060 8.087241 5.702673 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482148 5.995941 4.538485 0.000000 45 H 4.566544 7.201886 6.089707 1.771813 0.000000 46 H 3.494521 6.390635 6.054387 4.766713 4.410453 47 H 4.896114 6.870052 5.981433 4.905120 4.824663 48 H 3.557314 5.128275 4.538816 4.413942 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1694384321 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000036 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 2408. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2972 2795. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000067 0.000000699 0.000000354 2 9 0.000000341 0.000001089 0.000000643 3 9 -0.000000403 0.000000330 -0.000000131 4 8 -0.000000144 -0.000000066 -0.000000061 5 7 0.000000786 -0.000000057 0.000000337 6 7 0.000000760 -0.000000617 0.000000290 7 7 0.000000964 -0.000000543 0.000000368 8 7 -0.000000148 0.000000091 -0.000000205 9 7 -0.000000439 -0.000002039 -0.000001155 10 6 0.000000926 -0.000000801 0.000000243 11 6 0.000000837 -0.000000067 0.000000374 12 6 0.000000475 0.000000216 0.000000367 13 6 0.000000043 0.000000218 0.000000178 14 6 -0.000000210 0.000000595 0.000000163 15 6 -0.000000656 0.000000843 -0.000000038 16 6 -0.000000173 0.000000505 0.000000130 17 6 -0.000000140 0.000000314 0.000000113 18 6 -0.000000139 -0.000000058 -0.000000136 19 6 -0.000000381 -0.000001696 -0.000000998 20 6 -0.000000174 -0.000000489 -0.000000350 21 6 -0.000000046 -0.000000666 -0.000000218 22 6 -0.000000107 -0.000001062 -0.000000516 23 6 -0.000000268 -0.000001322 -0.000000725 24 6 -0.000000423 -0.000001137 -0.000000706 25 6 -0.000000361 -0.000000724 -0.000000604 26 6 -0.000000015 0.000000555 0.000000170 27 6 -0.000000254 0.000000344 0.000000087 28 6 -0.000000257 0.000000554 0.000000067 29 6 -0.000000121 0.000000909 0.000000326 30 6 0.000000047 0.000001093 0.000000605 31 6 0.000000152 0.000000900 0.000000442 32 1 0.000001017 -0.000001140 0.000000131 33 1 0.000000948 0.000000182 0.000000679 34 1 -0.000000155 -0.000000088 -0.000000231 35 1 -0.000000019 0.000000919 0.000000407 36 1 -0.000000023 0.000000261 0.000000141 37 1 0.000000118 -0.000000488 -0.000000124 38 1 0.000000003 -0.000001181 -0.000000512 39 1 -0.000000613 -0.000001318 -0.000000960 40 1 -0.000000499 -0.000000607 -0.000000566 41 1 -0.000000335 0.000000054 -0.000000162 42 1 -0.000000145 0.000001052 0.000000353 43 1 0.000000206 0.000001389 0.000000718 44 1 0.000000647 0.000000452 0.000000632 45 1 0.000000532 0.000000062 0.000000329 46 1 -0.000000781 0.000000536 -0.000000239 47 1 -0.000000764 0.000001035 -0.000000028 48 1 -0.000000676 0.000000970 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000605 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 0.000000028 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= 2.09D-11 DEPred=-1.08D-11 R=-1.94D+00 Trust test=-1.94D+00 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 Eigenvalues --- 0.00190 0.00258 0.00307 0.00398 0.00505 Eigenvalues --- 0.00805 0.00948 0.01209 0.01441 0.01628 Eigenvalues --- 0.01799 0.01928 0.02048 0.02068 0.02071 Eigenvalues --- 0.02129 0.02141 0.02166 0.02178 0.02186 Eigenvalues --- 0.02194 0.02202 0.02210 0.02229 0.02234 Eigenvalues --- 0.02253 0.02254 0.02270 0.02302 0.02401 Eigenvalues --- 0.02486 0.02514 0.03093 0.04632 0.04646 Eigenvalues --- 0.04877 0.05113 0.05456 0.05537 0.05581 Eigenvalues --- 0.05747 0.06030 0.06560 0.06695 0.07159 Eigenvalues --- 0.07405 0.08489 0.08571 0.09886 0.12626 Eigenvalues --- 0.15037 0.15561 0.15802 0.15898 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16018 Eigenvalues --- 0.16018 0.16112 0.16203 0.16924 0.18460 Eigenvalues --- 0.18921 0.19262 0.20808 0.22011 0.22093 Eigenvalues --- 0.22318 0.22982 0.23037 0.23360 0.23851 Eigenvalues --- 0.23969 0.24556 0.24781 0.24848 0.24980 Eigenvalues --- 0.25076 0.25122 0.25810 0.26188 0.26579 Eigenvalues --- 0.27446 0.29293 0.29475 0.29484 0.31120 Eigenvalues --- 0.32519 0.33504 0.34422 0.34477 0.34521 Eigenvalues --- 0.34583 0.34696 0.34795 0.35310 0.35362 Eigenvalues --- 0.35415 0.35442 0.35476 0.35491 0.35615 Eigenvalues --- 0.35694 0.35964 0.36074 0.36357 0.37091 Eigenvalues --- 0.39785 0.40373 0.41020 0.41833 0.42345 Eigenvalues --- 0.42878 0.44295 0.45361 0.45742 0.46536 Eigenvalues --- 0.46742 0.46824 0.47502 0.47530 0.47871 Eigenvalues --- 0.48001 0.48510 0.49127 0.50771 0.51375 Eigenvalues --- 0.52310 0.53719 0.54110 0.56080 0.59247 Eigenvalues --- 0.63713 0.67472 1.26095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.23239557D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90411025D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 -0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 -0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 -0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 -0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 0.00000 0.00000 -0.00000 -0.00000 2.11967 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11911 -0.00000 0.00000 -0.00000 -0.00000 2.11911 A80 2.08132 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08307 -0.00000 0.00000 -0.00000 -0.00000 2.08307 A82 2.05228 -0.00000 0.00000 0.00000 0.00000 2.05228 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14198 0.00000 0.00000 -0.00000 -0.00000 3.14198 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11675 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11245 0.00000 0.00000 -0.00000 -0.00000 -3.11245 D5 1.28153 0.00000 0.00000 0.00000 0.00000 1.28153 D6 -0.82131 -0.00000 0.00000 0.00000 0.00000 -0.82131 D7 -2.92051 -0.00000 0.00000 0.00000 0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11642 -0.00000 0.00000 -0.00000 -0.00000 3.11642 D10 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 D11 -3.13235 0.00000 0.00000 0.00000 0.00000 -3.13235 D12 -3.11433 0.00000 0.00000 0.00000 0.00000 -3.11433 D13 0.03879 0.00000 0.00000 0.00000 0.00000 0.03879 D14 -1.55500 -0.00000 0.00000 -0.00001 -0.00001 -1.55501 D15 2.58201 -0.00000 0.00000 -0.00001 -0.00001 2.58200 D16 0.54351 -0.00000 0.00000 -0.00001 -0.00001 0.54351 D17 1.55412 -0.00000 0.00000 -0.00001 -0.00001 1.55412 D18 -0.59206 -0.00000 0.00000 -0.00001 -0.00001 -0.59207 D19 -2.63055 -0.00000 0.00000 -0.00001 -0.00001 -2.63056 D20 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13485 0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00194 -0.00000 0.00000 0.00000 0.00000 0.00194 D25 3.13150 0.00000 0.00000 -0.00000 -0.00000 3.13150 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12396 D28 0.01391 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14158 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0.00000 0.00000 0.00000 0.01324 D103 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000101 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.859992D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965472 7.979389 6.699120 2 9 0 -1.993586 10.817063 2.790059 3 9 0 2.391072 9.345636 -0.041704 4 8 0 1.083794 8.428313 4.480285 5 7 0 1.110960 11.214348 5.090826 6 7 0 2.125216 10.941052 5.939616 7 7 0 2.681796 12.650512 4.565850 8 7 0 -0.489284 7.380115 6.492281 9 7 0 3.766237 4.199931 11.972470 10 6 0 3.039720 11.827064 5.584913 11 6 0 1.460329 12.231172 4.281555 12 6 0 -0.109730 10.439021 5.114064 13 6 0 -0.053228 9.196322 4.182439 14 6 0 -1.352501 8.344424 4.379587 15 6 0 -1.369612 7.119279 3.455856 16 6 0 -1.475249 7.895617 5.810161 17 6 0 -2.183638 7.277653 8.054229 18 6 0 -0.864003 7.030443 7.772140 19 6 0 2.981165 4.681988 11.262305 20 6 0 0.123672 6.433772 8.681940 21 6 0 -0.110554 6.363026 10.063671 22 6 0 0.820044 5.787198 10.912888 23 6 0 2.016354 5.273845 10.389999 24 6 0 2.265951 5.345823 9.012368 25 6 0 1.325538 5.921056 8.171992 26 6 0 0.071672 9.646019 2.730611 27 6 0 1.188204 9.284993 1.974453 28 6 0 1.302794 9.709720 0.659449 29 6 0 0.338849 10.493378 0.044091 30 6 0 -0.779692 10.860658 0.785679 31 6 0 -0.892155 10.436134 2.099932 32 1 0 3.997092 11.884003 6.085704 33 1 0 0.802736 12.631568 3.522651 34 1 0 0.898808 7.980887 5.329980 35 1 0 -2.210901 8.979287 4.143889 36 1 0 -2.733834 7.069996 8.960797 37 1 0 -1.020652 6.776436 10.485650 38 1 0 0.630866 5.739943 11.979858 39 1 0 3.190931 4.948818 8.607961 40 1 0 1.514058 5.969922 7.105435 41 1 0 1.960917 8.672303 2.421528 42 1 0 0.461928 10.806423 -0.986573 43 1 0 -1.566286 11.471868 0.357104 44 1 0 -0.941648 11.087924 4.835973 45 1 0 -0.251920 10.115143 6.146429 46 1 0 -0.489829 6.497034 3.635496 47 1 0 -2.264918 6.519245 3.637497 48 1 0 -1.371369 7.427251 2.407454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927242 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639108 4.246559 4.795710 0.000000 5 N 5.446913 3.884530 5.610137 2.852278 0.000000 6 N 5.938299 5.186484 6.196145 3.086756 1.350499 7 N 7.632946 5.326740 5.677700 4.515296 2.192189 8 N 2.556056 5.270862 7.406259 2.760692 4.384768 9 N 9.349247 12.699554 13.141907 9.011523 10.178877 10 C 7.218614 5.845125 6.183611 4.073986 2.083184 11 C 6.596210 4.019178 5.280452 3.826619 1.345701 12 C 4.088698 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882650 1.404054 2.500586 14 C 2.848712 3.008577 5.879164 2.439818 3.848502 15 C 3.715551 3.808705 5.597529 2.963482 5.059244 16 C 1.737249 4.233738 7.162074 2.932752 4.268476 17 C 1.714649 6.346261 9.526209 4.977269 5.927368 18 C 2.543235 6.358898 8.775636 4.072378 5.347427 19 C 8.188895 11.583015 12.242485 7.976889 9.179136 20 C 3.982879 7.642663 9.472171 4.749099 6.060094 21 C 4.699297 8.734398 10.829252 6.071745 7.053836 22 C 6.073851 9.959739 11.624701 6.958694 7.964608 23 C 6.764699 10.225751 11.204478 6.763510 8.011900 24 C 6.297188 9.316397 9.899008 5.607050 7.152067 25 C 4.981853 7.997041 8.962583 4.469169 6.128503 26 C 5.267918 2.374904 3.627062 2.359779 3.018342 27 C 6.424959 3.624395 2.348501 2.650282 3.666082 28 C 7.595378 4.078214 1.344813 4.035933 4.683782 29 C 7.843984 3.617370 2.352932 4.949672 5.156112 30 C 6.931676 2.343710 3.610208 4.799895 4.715290 31 C 5.611307 1.354449 4.068829 3.688062 3.682870 32 H 8.006222 6.920106 6.824056 4.796506 3.125377 33 H 6.777324 3.412996 5.101449 4.320117 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249226 35 H 2.845765 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041051 6.850895 37 H 4.423486 8.746164 11.360714 6.574328 7.303625 38 H 6.770153 10.822075 12.673488 7.979729 8.812398 39 H 7.122453 9.755178 9.735937 5.795224 7.480199 40 H 4.926382 7.377046 7.952747 3.622185 5.632507 41 H 6.561039 4.513747 2.589579 2.251079 3.782800 42 H 8.877448 4.504732 2.597744 5.994052 6.125556 43 H 7.374029 2.555508 4.510054 5.769469 5.444455 44 H 4.150924 2.316399 6.159084 3.361913 2.072229 45 H 3.497181 3.845948 6.772779 2.721317 2.044502 46 H 4.208561 4.651742 5.471373 2.630550 5.189755 47 H 3.463572 4.388964 6.572918 3.945719 5.962609 48 H 4.611336 3.467616 4.882063 3.365498 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452114 6.445461 0.000000 9 N 9.194073 11.289213 7.632529 0.000000 10 C 1.321798 1.358184 5.749134 9.975062 0.000000 11 C 2.203554 1.322366 5.676359 11.356417 2.087228 12 C 2.434862 3.603310 3.376455 10.049233 3.473816 13 C 3.298086 4.422531 2.970542 10.011833 4.295819 14 C 4.612015 5.903612 2.477602 10.051376 5.733515 15 C 5.743590 6.945540 3.172205 10.364952 6.792520 16 C 4.717497 6.437263 1.305051 8.894117 5.990989 17 C 6.038071 8.044181 2.306734 7.760541 7.353783 18 C 5.252279 7.378222 1.378668 6.862484 6.559770 19 C 8.260723 10.412949 6.486681 1.163207 9.126244 20 C 5.642880 7.882516 2.462903 5.393135 6.868953 21 C 6.554756 8.806574 3.732658 4.832390 7.735582 22 C 7.280049 9.531845 4.877857 3.510297 8.354296 23 C 7.206595 9.422248 5.089873 2.592217 8.190288 24 C 6.384998 8.561713 4.252117 3.510859 7.372425 25 C 5.551877 7.754306 2.871212 4.833520 6.671756 26 C 4.023911 4.382673 4.427093 11.345556 4.659754 27 C 4.398072 4.502540 5.182016 11.509320 4.788074 28 C 5.483860 5.080342 6.531503 12.822276 5.635624 29 C 6.176465 5.530725 7.208145 13.915483 6.306673 30 C 5.916757 5.429103 6.690577 13.790396 6.209226 31 C 4.909444 4.874150 5.366030 12.572105 5.435017 32 H 2.101052 2.151162 6.370077 9.682575 1.081941 33 H 3.232416 2.149299 6.169747 12.299361 3.147101 34 H 3.261642 5.056514 1.907529 8.163360 4.409260 35 H 5.086754 6.131429 3.322087 10.947835 6.144542 36 H 6.908182 8.932344 3.350784 7.717407 8.207327 37 H 6.921483 9.124523 4.073546 5.635895 8.124819 38 H 8.109818 10.340686 5.835958 3.493170 9.151554 39 H 6.645501 8.712862 4.891961 3.494528 7.514782 40 H 5.142449 7.241780 2.525466 5.647407 6.240652 41 H 4.189410 4.576454 4.923846 10.699615 4.596013 42 H 7.124377 6.257626 8.281162 14.916467 7.132401 43 H 6.713671 6.094993 7.452702 14.704883 6.976491 44 H 3.262706 3.955248 4.086054 10.978989 4.118073 45 H 2.525009 4.187244 2.767008 9.223777 3.752448 46 H 5.647718 6.984987 2.990159 9.638252 6.683350 47 H 6.642695 7.932480 3.470412 10.546365 7.752712 48 H 6.086795 6.954802 4.179247 11.326964 6.993733 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392786 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900999 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481251 17 C 7.214493 4.789563 4.817748 3.915583 4.672554 18 C 6.680889 4.387789 4.270169 3.670775 4.346704 19 C 10.393940 8.972063 8.928116 8.919972 9.263384 20 C 7.399993 5.369007 5.282849 4.933551 5.478300 21 C 8.386638 6.411891 6.528380 6.146315 6.769074 22 C 9.268729 7.492015 7.594976 7.344615 7.885198 23 C 9.275056 7.683409 7.629076 7.543388 7.934276 24 C 8.392714 6.839685 6.597965 6.599050 6.872938 25 C 7.414258 5.641181 5.342742 5.237074 5.562509 26 C 3.319158 2.518453 1.525002 2.538018 2.997948 27 C 3.751899 3.587976 2.534604 3.622778 3.664327 28 C 4.416129 4.729767 3.809702 4.770120 4.655322 29 C 4.715267 5.090069 4.354538 5.125933 5.093478 30 C 4.372316 4.400175 3.851719 4.424445 4.634195 31 C 3.676387 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637590 7.643311 33 H 1.081055 2.858751 3.601238 4.874320 5.925276 34 H 4.413550 2.665744 1.923669 2.470586 3.066013 35 H 4.906285 2.736235 2.168904 1.093369 2.154248 36 H 8.131669 5.747487 5.877042 4.951741 5.671675 37 H 8.625555 6.564925 6.820720 6.312901 7.046794 38 H 10.103857 8.352780 8.556535 8.275336 8.863582 39 H 8.645545 7.296849 6.939099 7.074748 7.214820 40 H 6.868802 5.155103 4.627088 4.613639 4.791242 41 H 4.046708 3.828658 2.726203 3.862672 3.817609 42 H 5.547963 6.138367 5.438428 6.176509 6.056794 43 H 5.013806 5.081043 4.701132 5.099704 5.346585 44 H 2.717331 1.091099 2.189647 2.811384 4.223507 45 H 3.299565 1.091280 2.177376 2.732848 4.178949 46 H 6.091047 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882893 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028544 2.502848 3.717706 1.403228 22 C 5.979266 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764113 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290605 6.763103 27 C 4.872063 7.236188 6.550398 10.519817 7.365669 28 C 6.126852 8.529533 7.903411 11.853926 8.745429 29 C 6.579276 8.992560 8.553450 12.907455 9.546682 30 C 5.875430 8.224403 7.967954 12.731052 9.097490 31 C 4.534316 6.862768 6.616151 11.491818 7.770048 32 H 6.777143 7.955814 7.073285 8.927392 7.172785 33 H 5.731593 7.623519 7.225564 11.306795 8.092718 34 H 2.423631 4.173433 3.158321 7.100100 3.772273 35 H 2.119431 4.264629 4.333166 9.802865 5.702964 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829019 2.741452 2.729871 4.583060 2.163391 38 H 6.866427 5.069176 4.648109 2.675454 3.408065 39 H 6.187450 5.883544 4.634032 2.675956 3.408612 40 H 3.784441 4.035261 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269364 9.753094 6.897772 42 H 7.643366 10.059192 9.629703 13.924449 10.616716 43 H 6.521785 8.787394 8.671921 13.627369 9.876299 44 H 3.380029 5.139832 5.009017 9.885455 6.130865 45 H 2.556542 3.927160 3.540192 8.132908 4.485798 46 H 2.766994 4.796203 4.187643 8.573821 5.083993 47 H 2.690435 4.482110 4.395356 9.435814 5.582031 48 H 3.436360 5.706859 5.403215 10.241553 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036481 9.077456 9.031275 7.922563 6.712388 27 C 8.698282 9.605504 9.359303 8.137004 7.052972 28 C 10.081533 10.988732 10.717732 9.473253 8.413845 29 C 10.846832 11.853708 11.708773 10.518604 9.377763 30 C 10.332356 11.439384 11.457457 10.361841 9.131773 31 C 8.978990 10.110015 10.189891 9.146948 7.885049 32 H 7.948470 8.400379 8.132926 7.369532 6.859047 33 H 9.105695 10.072800 10.137527 9.239052 8.180505 34 H 5.103344 5.998944 5.846434 4.729971 3.535821 35 H 6.804418 8.074367 8.403207 7.546280 6.171288 36 H 2.932190 4.252796 5.275705 5.288977 4.291944 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084641 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247794 9.040387 8.663090 7.389024 6.406317 42 H 11.923902 12.919676 12.745669 11.534794 10.415947 43 H 11.065120 12.224345 12.325169 11.275107 10.012324 44 H 7.095365 8.254098 8.567409 7.791193 6.554821 45 H 5.426155 6.526817 6.825770 6.107348 4.917484 46 H 6.440749 7.428328 7.307562 6.150639 4.920071 47 H 6.779484 7.936257 8.091761 7.127055 5.814709 48 H 7.831979 8.935013 8.935036 7.822233 6.540018 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627979 5.616680 6.436692 7.198449 7.207993 33 H 3.174159 3.707435 4.121309 4.109431 3.623702 34 H 3.195862 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220647 37 H 8.340761 9.143980 10.514598 11.166469 10.527505 38 H 10.055779 10.629493 12.015085 12.850795 12.390361 39 H 8.144735 8.174151 9.455691 10.593223 10.578459 40 H 5.893492 6.117422 7.455297 8.467901 8.313838 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996889 4.937643 4.995527 4.059897 45 H 3.463033 4.490934 5.717382 6.142523 5.438012 46 H 3.324185 3.653433 4.731987 5.436512 5.219836 47 H 4.007344 4.726428 5.637062 5.957004 5.402465 48 H 2.666407 3.192195 3.926363 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472051 0.000000 33 H 3.117165 4.163172 0.000000 34 H 4.434974 5.040318 4.990442 0.000000 35 H 2.835358 7.123707 4.775679 3.474752 0.000000 36 H 7.860924 8.760490 8.544697 5.216190 5.207826 37 H 9.150418 8.403839 9.278506 5.631692 6.818150 38 H 11.044761 9.155436 10.910930 7.022428 8.942673 39 H 9.441221 7.423508 9.517799 5.019206 8.084083 40 H 7.126848 6.494741 7.597358 2.752227 5.630484 41 H 3.369651 5.280835 4.269618 3.172574 4.523807 42 H 3.390748 7.979704 4.876516 6.933496 6.066637 43 H 2.136503 7.996117 4.120420 6.556914 4.579108 44 H 2.813041 5.156232 2.674048 3.644859 2.556625 45 H 4.109388 4.602897 3.785354 2.558479 3.022903 46 H 4.246920 7.426669 6.270245 2.646017 3.063027 47 H 4.426127 8.601576 6.839897 3.874281 2.512201 48 H 3.062285 7.887493 5.749375 3.741841 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312217 0.000000 38 H 4.712216 2.456520 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764149 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804210 10.086101 7.324563 5.426005 42 H 11.096124 12.249520 13.922144 11.567803 9.485743 43 H 9.734638 11.177309 13.144233 11.543740 9.235794 44 H 6.030742 7.107321 9.061390 8.306306 6.113500 45 H 4.832545 5.528721 7.345106 6.678569 4.606650 46 H 5.807123 6.876368 8.453255 6.377332 4.041520 47 H 5.372218 6.965022 8.864979 7.545729 5.158392 48 H 6.703003 8.111955 9.924055 8.087243 5.702677 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482148 5.995942 4.538486 0.000000 45 H 4.566544 7.201886 6.089708 1.771813 0.000000 46 H 3.494520 6.390634 6.054386 4.766713 4.410453 47 H 4.896112 6.870052 5.981433 4.905121 4.824664 48 H 3.557314 5.128275 4.538816 4.413943 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693272645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000023 -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 3288. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3287 3025. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2213 1157. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000039 0.000000710 0.000000319 2 9 0.000000307 0.000001096 0.000000677 3 9 -0.000000448 0.000000359 -0.000000112 4 8 -0.000000139 -0.000000045 -0.000000166 5 7 0.000000618 -0.000000200 0.000000380 6 7 0.000000737 -0.000000569 0.000000149 7 7 0.000001092 -0.000000478 0.000000407 8 7 -0.000000221 0.000000026 -0.000000021 9 7 -0.000000449 -0.000002032 -0.000001173 10 6 0.000000920 -0.000000764 0.000000198 11 6 0.000000936 -0.000000148 0.000000572 12 6 0.000000540 0.000000144 0.000000358 13 6 0.000000046 0.000000408 0.000000148 14 6 -0.000000159 0.000000638 0.000000176 15 6 -0.000000631 0.000000811 -0.000000008 16 6 -0.000000134 0.000000417 0.000000091 17 6 0.000000035 0.000000263 0.000000058 18 6 -0.000000124 -0.000000075 -0.000000034 19 6 -0.000000152 -0.000001838 -0.000000780 20 6 -0.000000194 -0.000000471 -0.000000311 21 6 -0.000000059 -0.000000618 -0.000000439 22 6 -0.000000197 -0.000000988 -0.000000488 23 6 -0.000000398 -0.000001249 -0.000000795 24 6 -0.000000473 -0.000001125 -0.000000942 25 6 -0.000000475 -0.000000708 -0.000000533 26 6 -0.000000010 0.000000516 0.000000237 27 6 -0.000000174 0.000000341 -0.000000015 28 6 -0.000000287 0.000000540 0.000000095 29 6 -0.000000081 0.000000901 0.000000326 30 6 0.000000107 0.000001092 0.000000500 31 6 0.000000083 0.000000931 0.000000470 32 1 0.000001010 -0.000001118 0.000000110 33 1 0.000000894 0.000000214 0.000000619 34 1 -0.000000182 -0.000000172 -0.000000083 35 1 -0.000000036 0.000000953 0.000000373 36 1 0.000000046 0.000000270 0.000000117 37 1 0.000000148 -0.000000449 -0.000000124 38 1 0.000000042 -0.000001170 -0.000000470 39 1 -0.000000596 -0.000001359 -0.000000933 40 1 -0.000000518 -0.000000628 -0.000000563 41 1 -0.000000332 0.000000061 -0.000000173 42 1 -0.000000148 0.000001044 0.000000379 43 1 0.000000197 0.000001388 0.000000729 44 1 0.000000636 0.000000467 0.000000560 45 1 0.000000516 0.000000052 0.000000355 46 1 -0.000000788 0.000000541 -0.000000240 47 1 -0.000000790 0.000001024 -0.000000021 48 1 -0.000000677 0.000000999 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000037 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= 2.41D-11 DEPred=-4.86D-12 R=-4.96D+00 Trust test=-4.96D+00 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 Eigenvalues --- 0.00192 0.00264 0.00303 0.00397 0.00482 Eigenvalues --- 0.00808 0.00951 0.01224 0.01437 0.01628 Eigenvalues --- 0.01799 0.01928 0.02048 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02166 0.02178 0.02186 Eigenvalues --- 0.02194 0.02202 0.02210 0.02229 0.02234 Eigenvalues --- 0.02252 0.02255 0.02271 0.02302 0.02403 Eigenvalues --- 0.02486 0.02516 0.03098 0.04631 0.04647 Eigenvalues --- 0.04902 0.05112 0.05450 0.05536 0.05583 Eigenvalues --- 0.05723 0.06044 0.06576 0.06697 0.07153 Eigenvalues --- 0.07404 0.08485 0.08580 0.09893 0.12623 Eigenvalues --- 0.15031 0.15565 0.15821 0.15902 0.15956 Eigenvalues --- 0.15996 0.15999 0.16001 0.16005 0.16017 Eigenvalues --- 0.16018 0.16112 0.16200 0.16915 0.18485 Eigenvalues --- 0.18961 0.19262 0.20824 0.22016 0.22142 Eigenvalues --- 0.22366 0.22981 0.23043 0.23357 0.23866 Eigenvalues --- 0.23965 0.24572 0.24778 0.24843 0.24980 Eigenvalues --- 0.25076 0.25119 0.25806 0.26198 0.26586 Eigenvalues --- 0.27441 0.29284 0.29442 0.29483 0.31111 Eigenvalues --- 0.32520 0.33506 0.34419 0.34474 0.34522 Eigenvalues --- 0.34589 0.34696 0.34796 0.35316 0.35365 Eigenvalues --- 0.35416 0.35443 0.35478 0.35491 0.35617 Eigenvalues --- 0.35696 0.35966 0.36084 0.36351 0.37102 Eigenvalues --- 0.39742 0.40389 0.41093 0.41864 0.42340 Eigenvalues --- 0.42882 0.44340 0.45362 0.45715 0.46528 Eigenvalues --- 0.46734 0.46822 0.47505 0.47533 0.47861 Eigenvalues --- 0.48000 0.48535 0.49149 0.50761 0.51422 Eigenvalues --- 0.52308 0.53718 0.54104 0.56063 0.59232 Eigenvalues --- 0.63716 0.67503 1.26121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-2.55898090D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92435378D-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 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 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=-1.075147D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965471 7.979385 6.699115 2 9 0 -1.993587 10.817058 2.790059 3 9 0 2.391080 9.345649 -0.041700 4 8 0 1.083796 8.428310 4.480284 5 7 0 1.110953 11.214347 5.090831 6 7 0 2.125214 10.941048 5.939613 7 7 0 2.681778 12.650526 4.565863 8 7 0 -0.489283 7.380107 6.492276 9 7 0 3.766235 4.199931 11.972470 10 6 0 3.039711 11.827069 5.584916 11 6 0 1.460312 12.231182 4.281569 12 6 0 -0.109733 10.439015 5.114066 13 6 0 -0.053227 9.196318 4.182438 14 6 0 -1.352499 8.344417 4.379582 15 6 0 -1.369605 7.119273 3.455850 16 6 0 -1.475248 7.895609 5.810155 17 6 0 -2.183636 7.277652 8.054226 18 6 0 -0.864002 7.030440 7.772136 19 6 0 2.981163 4.681987 11.262305 20 6 0 0.123673 6.433770 8.681938 21 6 0 -0.110534 6.363068 10.063674 22 6 0 0.820063 5.787241 10.912892 23 6 0 2.016353 5.273844 10.389998 24 6 0 2.265931 5.345780 9.012361 25 6 0 1.325519 5.921014 8.171984 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188209 9.284998 1.974455 28 6 0 1.302799 9.709728 0.659452 29 6 0 0.338854 10.493386 0.044095 30 6 0 -0.779689 10.860661 0.785681 31 6 0 -0.892154 10.436134 2.099933 32 1 0 3.997085 11.884009 6.085704 33 1 0 0.802715 12.631583 3.522672 34 1 0 0.898809 7.980882 5.329978 35 1 0 -2.210900 8.979278 4.143883 36 1 0 -2.733831 7.069995 8.960795 37 1 0 -1.020614 6.776514 10.485654 38 1 0 0.630902 5.740020 11.979866 39 1 0 3.190895 4.948741 8.607951 40 1 0 1.514023 5.969848 7.105423 41 1 0 1.960923 8.672309 2.421529 42 1 0 0.461934 10.806434 -0.986569 43 1 0 -1.566284 11.471870 0.357107 44 1 0 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6.346257 9.526209 4.977267 5.927360 18 C 2.543235 6.358894 8.775636 4.072376 5.347422 19 C 8.188894 11.583013 12.242486 7.976888 9.179134 20 C 3.982879 7.642659 9.472171 4.749097 6.060089 21 C 4.699298 8.734380 10.829240 6.071729 7.053801 22 C 6.073852 9.959724 11.624691 6.958681 7.964577 23 C 6.764698 10.225748 11.204479 6.763508 8.011897 24 C 6.297185 9.316406 9.899022 5.607063 7.152094 25 C 4.981850 7.997052 8.962597 4.469185 6.128533 26 C 5.267916 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666082 28 C 7.595378 4.078214 1.344813 4.035933 4.683781 29 C 7.843983 3.617370 2.352932 4.949672 5.156110 30 C 6.931674 2.343710 3.610207 4.799895 4.715287 31 C 5.611304 1.354449 4.068829 3.688062 3.682868 32 H 8.006220 6.920102 6.824046 4.796507 3.125377 33 H 6.777313 3.412993 5.101471 4.320130 2.136046 34 H 4.099659 4.781322 5.739720 0.977953 3.249229 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448641 7.257164 10.606047 6.041049 6.850886 37 H 4.423488 8.746134 11.360691 6.574302 7.303565 38 H 6.770154 10.822053 12.673470 7.979709 8.812350 39 H 7.122450 9.755196 9.735962 5.795248 7.480247 40 H 4.926378 7.377069 7.952775 3.622222 5.632568 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994053 6.125554 43 H 7.374026 2.555508 4.510054 5.769469 5.444452 44 H 4.150914 2.316398 6.159084 3.361913 2.072228 45 H 3.497174 3.845948 6.772778 2.721317 2.044502 46 H 4.208564 4.651744 5.471376 2.630549 5.189756 47 H 3.463579 4.388965 6.572919 3.945718 5.962609 48 H 4.611340 3.467619 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452116 6.445464 0.000000 9 N 9.194073 11.289217 7.632528 0.000000 10 C 1.321798 1.358184 5.749137 9.975066 0.000000 11 C 2.203554 1.322366 5.676361 11.356418 2.087228 12 C 2.434862 3.603310 3.376453 10.049229 3.473816 13 C 3.298083 4.422535 2.970542 10.011832 4.295819 14 C 4.612014 5.903615 2.477602 10.051376 5.733516 15 C 5.743587 6.945544 3.172204 10.364952 6.792520 16 C 4.717498 6.437264 1.305051 8.894116 5.990991 17 C 6.038067 8.044172 2.306734 7.760539 7.353778 18 C 5.252276 7.378218 1.378667 6.862484 6.559768 19 C 8.260723 10.412952 6.486681 1.163207 9.126246 20 C 5.642877 7.882513 2.462903 5.393134 6.868952 21 C 6.554720 8.806535 3.732654 4.832391 7.735543 22 C 7.280017 9.531811 4.877853 3.510297 8.354262 23 C 7.206593 9.422249 5.089872 2.592218 8.190289 24 C 6.385030 8.561751 4.252119 3.510859 7.372464 25 C 5.551913 7.754346 2.871216 4.833520 6.671797 26 C 4.023905 4.382676 4.427092 11.345554 4.659751 27 C 4.398063 4.502547 5.182016 11.509320 4.788071 28 C 5.483851 5.080347 6.531503 12.822276 5.635618 29 C 6.176457 5.530727 7.208145 13.915483 6.306666 30 C 5.916750 5.429102 6.690576 13.790395 6.209220 31 C 4.909438 4.874149 5.366030 12.572104 5.435013 32 H 2.101052 2.151162 6.370081 9.682580 1.081941 33 H 3.232416 2.149299 6.169749 12.299362 3.147101 34 H 3.261642 5.056523 1.907529 8.163359 4.409264 35 H 5.086754 6.131429 3.322087 10.947835 6.144543 36 H 6.908177 8.932333 3.350784 7.717403 8.207320 37 H 6.921421 9.124453 4.073538 5.635896 8.124752 38 H 8.109767 10.340630 5.835954 3.493170 9.151499 39 H 6.645558 8.712930 4.891966 3.494528 7.514851 40 H 5.142519 7.241856 2.525474 5.647407 6.240730 41 H 4.189402 4.576463 4.923847 10.699616 4.596011 42 H 7.124368 6.257627 8.281162 14.916467 7.132394 43 H 6.713665 6.094989 7.452701 14.704881 6.976485 44 H 3.262708 3.955246 4.086051 10.978985 4.118073 45 H 2.525013 4.187243 2.767006 9.223772 3.752450 46 H 5.647715 6.984995 2.990157 9.638251 6.683351 47 H 6.642693 7.932484 3.470412 10.546365 7.752713 48 H 6.086790 6.954806 4.179246 11.326963 6.993732 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392791 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901005 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969526 2.522588 1.504339 2.481252 17 C 7.214483 4.789554 4.817745 3.915583 4.672558 18 C 6.680884 4.387783 4.270166 3.670775 4.346706 19 C 10.393941 8.972059 8.928114 8.919971 9.263384 20 C 7.399989 5.369001 5.282846 4.933551 5.478302 21 C 8.386600 6.411861 6.528363 6.146310 6.769080 22 C 9.268696 7.491989 7.594962 7.344611 7.885203 23 C 9.275055 7.683404 7.629074 7.543387 7.934276 24 C 8.392746 6.839702 6.597976 6.599053 6.872933 25 C 7.414292 5.641201 5.342756 5.237077 5.562503 26 C 3.319164 2.518453 1.525002 2.538019 2.997949 27 C 3.751909 3.587976 2.534604 3.622778 3.664328 28 C 4.416138 4.729767 3.809702 4.770121 4.655324 29 C 4.715273 5.090069 4.354538 5.125933 5.093480 30 C 4.372318 4.400175 3.851719 4.424445 4.634197 31 C 3.676388 3.114030 2.564716 3.127938 3.614973 32 H 3.132196 4.460723 5.220262 6.637591 7.643311 33 H 1.081055 2.858750 3.601246 4.874324 5.925284 34 H 4.413559 2.665744 1.923670 2.470586 3.066011 35 H 4.906285 2.736236 2.168904 1.093369 2.154248 36 H 8.131657 5.747478 5.877039 4.951741 5.671680 37 H 8.625490 6.564874 6.820691 6.312891 7.046803 38 H 10.103806 8.352742 8.556513 8.275330 8.863590 39 H 8.645602 7.296881 6.939121 7.074754 7.214812 40 H 6.868868 5.155147 4.627119 4.613647 4.791229 41 H 4.046720 3.828658 2.726203 3.862673 3.817610 42 H 5.547968 6.138367 5.438428 6.176509 6.056796 43 H 5.013805 5.081043 4.701132 5.099703 5.346587 44 H 2.717327 1.091099 2.189647 2.811383 4.223506 45 H 3.299563 1.091280 2.177376 2.732848 4.178949 46 H 6.091055 4.227280 2.788534 2.170420 1.092464 47 H 6.849703 4.710597 3.515007 2.171285 1.092981 48 H 5.882898 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433011 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722663 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452352 2.424894 23 C 6.327708 5.206821 4.270278 1.429011 2.800917 24 C 5.545464 4.944573 3.764667 2.452433 2.425319 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756189 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853927 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546681 30 C 5.875430 8.224401 7.967951 12.731051 9.097488 31 C 4.534315 6.862765 6.616149 11.491816 7.770045 32 H 6.777145 7.955811 7.073284 8.927396 7.172785 33 H 5.731592 7.623507 7.225558 11.306795 8.092713 34 H 2.423631 4.173432 3.158319 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607623 2.940727 37 H 4.829012 2.741460 2.729869 4.583061 2.163391 38 H 6.866423 5.069180 4.648109 2.675454 3.408064 39 H 6.187453 5.883538 4.634031 2.675956 3.408612 40 H 3.784444 4.035253 2.687818 4.592467 2.152602 41 H 4.888079 7.130899 6.269364 9.753095 6.897772 42 H 7.643366 10.059191 9.629702 13.924449 10.616715 43 H 6.521784 8.787391 8.671918 13.627367 9.876296 44 H 3.380025 5.139822 5.009009 9.885450 6.130857 45 H 2.556540 3.927150 3.540183 8.132903 4.485790 46 H 2.766994 4.796207 4.187645 8.573820 5.083994 47 H 2.690436 4.482118 4.395360 9.435815 5.582035 48 H 3.436360 5.706862 5.403216 10.241552 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036465 9.077442 9.031273 7.922575 6.712401 27 C 8.698269 9.605492 9.359303 8.137017 7.052986 28 C 10.081520 10.988720 10.717731 9.473265 8.413859 29 C 10.846818 11.853696 11.708772 10.518615 9.377776 30 C 10.332341 11.439370 11.457455 10.361852 9.131784 31 C 8.978973 10.110001 10.189888 9.146959 7.885061 32 H 7.948432 8.400344 8.132929 7.369576 6.859092 33 H 9.105658 10.072768 10.137525 9.239081 8.180536 34 H 5.103330 5.998932 5.846432 4.729982 3.535836 35 H 6.804412 8.074362 8.403206 7.546284 6.171292 36 H 2.932196 4.252800 5.275702 5.288969 4.291935 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875421 3.411257 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247782 9.040377 8.663090 7.389038 6.406332 42 H 11.923888 12.919664 12.745668 11.534806 10.415959 43 H 11.065104 12.224330 12.325167 11.275117 10.012334 44 H 7.095335 8.254072 8.567403 7.791207 6.554838 45 H 5.426121 6.526789 6.825763 6.107364 4.917504 46 H 6.440756 7.428334 7.307561 6.150631 4.920063 47 H 6.779498 7.936270 8.091762 7.127045 5.814698 48 H 7.831983 8.935016 8.935035 7.822228 6.540013 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627974 5.616673 6.436683 7.198440 7.207986 33 H 3.174172 3.707454 4.121328 4.109447 3.623711 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600775 10.033371 9.220645 37 H 8.340734 9.143955 10.514574 11.166444 10.527477 38 H 10.055758 10.629474 12.015066 12.850775 12.390339 39 H 8.144757 8.174175 9.455714 10.593245 10.578480 40 H 5.893520 6.117451 7.455325 8.467927 8.313862 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745624 3.996889 4.937643 4.995527 4.059896 45 H 3.463033 4.490934 5.717381 6.142523 5.438012 46 H 3.324187 3.653436 4.731991 5.436515 5.219839 47 H 4.007345 4.726429 5.637063 5.957006 5.402466 48 H 2.666408 3.192195 3.926364 4.232195 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472045 0.000000 33 H 3.117172 4.163172 0.000000 34 H 4.434974 5.040321 4.990452 0.000000 35 H 2.835357 7.123707 4.775678 3.474753 0.000000 36 H 7.860921 8.760486 8.544682 5.216188 5.207827 37 H 9.150390 8.403772 9.278442 5.631668 6.818139 38 H 11.044739 9.155378 10.910880 7.022411 8.942666 39 H 9.441242 7.423584 9.517852 5.019227 8.084090 40 H 7.126874 6.494823 7.597419 2.752263 5.630493 41 H 3.369651 5.280829 4.269639 3.172575 4.523807 42 H 3.390748 7.979694 4.876531 6.933496 6.066636 43 H 2.136503 7.996109 4.120424 6.556915 4.579107 44 H 2.813040 5.156232 2.674041 3.644859 2.556624 45 H 4.109388 4.602899 3.785351 2.558479 3.022905 46 H 4.246923 7.426669 6.270257 2.646015 3.063027 47 H 4.426128 8.601576 6.839903 3.874280 2.512201 48 H 3.062287 7.887490 5.749386 3.741839 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312237 0.000000 38 H 4.712224 2.456521 0.000000 39 H 6.302904 4.960175 4.306913 0.000000 40 H 4.764136 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804187 10.086084 7.324588 5.426037 42 H 11.096123 12.249495 13.922125 11.567826 9.485768 43 H 9.734635 11.177281 13.144211 11.543760 9.235817 44 H 6.030731 7.107270 9.061352 8.306336 6.113539 45 H 4.832534 5.528665 7.345065 6.678600 4.606695 46 H 5.807127 6.876379 8.453264 6.377320 4.041502 47 H 5.372227 6.965045 8.864998 7.545712 5.158366 48 H 6.703008 8.111960 9.924061 8.087236 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482148 5.995942 4.538485 0.000000 45 H 4.566544 7.201886 6.089708 1.771813 0.000000 46 H 3.494522 6.390637 6.054389 4.766712 4.410452 47 H 4.896114 6.870053 5.981434 4.905119 4.824664 48 H 3.557313 5.128277 4.538819 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693571834 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.22D-15 for 3297. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 619. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3137 1508. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000070 0.000000691 0.000000354 2 9 0.000000348 0.000001085 0.000000641 3 9 -0.000000406 0.000000333 -0.000000129 4 8 -0.000000116 -0.000000046 -0.000000134 5 7 0.000000742 -0.000000125 0.000000381 6 7 0.000000715 -0.000000570 0.000000246 7 7 0.000001079 -0.000000531 0.000000390 8 7 -0.000000141 0.000000072 -0.000000155 9 7 -0.000000389 -0.000002073 -0.000001120 10 6 0.000000919 -0.000000782 0.000000215 11 6 0.000000806 -0.000000134 0.000000437 12 6 0.000000538 0.000000199 0.000000339 13 6 0.000000011 0.000000327 0.000000183 14 6 -0.000000203 0.000000566 0.000000174 15 6 -0.000000666 0.000000852 -0.000000032 16 6 -0.000000227 0.000000509 0.000000121 17 6 -0.000000066 0.000000320 0.000000062 18 6 -0.000000139 -0.000000085 -0.000000055 19 6 -0.000000503 -0.000001611 -0.000001092 20 6 -0.000000189 -0.000000468 -0.000000411 21 6 -0.000000022 -0.000000675 -0.000000241 22 6 -0.000000040 -0.000001094 -0.000000528 23 6 -0.000000260 -0.000001331 -0.000000731 24 6 -0.000000447 -0.000001133 -0.000000658 25 6 -0.000000361 -0.000000730 -0.000000547 26 6 0.000000013 0.000000519 0.000000197 27 6 -0.000000221 0.000000336 0.000000052 28 6 -0.000000295 0.000000566 0.000000071 29 6 -0.000000087 0.000000893 0.000000325 30 6 0.000000059 0.000001092 0.000000586 31 6 0.000000086 0.000000931 0.000000447 32 1 0.000001014 -0.000001137 0.000000126 33 1 0.000000924 0.000000209 0.000000642 34 1 -0.000000177 -0.000000132 -0.000000143 35 1 -0.000000013 0.000000933 0.000000401 36 1 -0.000000019 0.000000262 0.000000135 37 1 0.000000103 -0.000000489 -0.000000117 38 1 -0.000000002 -0.000001184 -0.000000530 39 1 -0.000000630 -0.000001302 -0.000000952 40 1 -0.000000493 -0.000000602 -0.000000574 41 1 -0.000000336 0.000000055 -0.000000161 42 1 -0.000000148 0.000001050 0.000000362 43 1 0.000000205 0.000001388 0.000000718 44 1 0.000000651 0.000000451 0.000000629 45 1 0.000000529 0.000000062 0.000000326 46 1 -0.000000773 0.000000532 -0.000000237 47 1 -0.000000767 0.000001029 -0.000000030 48 1 -0.000000677 0.000000973 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 RMS 0.000000605 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 0.000000031 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= -3.09D-11 DEPred=-1.08D-11 R= 2.88D+00 Trust test= 2.88D+00 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 Eigenvalues --- 0.00191 0.00257 0.00307 0.00399 0.00501 Eigenvalues --- 0.00804 0.00949 0.01211 0.01443 0.01626 Eigenvalues --- 0.01799 0.01928 0.02047 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02166 0.02178 0.02186 Eigenvalues --- 0.02194 0.02202 0.02210 0.02229 0.02234 Eigenvalues --- 0.02253 0.02254 0.02270 0.02302 0.02401 Eigenvalues --- 0.02486 0.02514 0.03093 0.04626 0.04647 Eigenvalues --- 0.04876 0.05113 0.05457 0.05538 0.05581 Eigenvalues --- 0.05746 0.06036 0.06556 0.06696 0.07153 Eigenvalues --- 0.07403 0.08484 0.08571 0.09885 0.12624 Eigenvalues --- 0.15043 0.15550 0.15810 0.15902 0.15956 Eigenvalues --- 0.15995 0.15999 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16112 0.16202 0.16923 0.18473 Eigenvalues --- 0.18936 0.19254 0.20783 0.22011 0.22091 Eigenvalues --- 0.22315 0.22980 0.23028 0.23360 0.23848 Eigenvalues --- 0.23967 0.24564 0.24775 0.24844 0.24981 Eigenvalues --- 0.25075 0.25121 0.25810 0.26195 0.26582 Eigenvalues --- 0.27449 0.29280 0.29453 0.29481 0.31115 Eigenvalues --- 0.32520 0.33517 0.34410 0.34472 0.34520 Eigenvalues --- 0.34581 0.34694 0.34795 0.35310 0.35362 Eigenvalues --- 0.35415 0.35444 0.35477 0.35491 0.35613 Eigenvalues --- 0.35694 0.35965 0.36075 0.36345 0.37116 Eigenvalues --- 0.39725 0.40386 0.41027 0.41839 0.42343 Eigenvalues --- 0.42875 0.44309 0.45359 0.45730 0.46533 Eigenvalues --- 0.46726 0.46823 0.47512 0.47531 0.47856 Eigenvalues --- 0.47999 0.48540 0.49115 0.50747 0.51380 Eigenvalues --- 0.52297 0.53711 0.54107 0.56079 0.59238 Eigenvalues --- 0.63700 0.67441 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-2.03066617D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91200580D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 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0.00000 2.09545 A59 2.09359 0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 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0.01324 -0.00000 0.00000 0.00000 0.00000 0.01324 D103 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 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=-9.242481D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965473 7.979388 6.699119 2 9 0 -1.993587 10.817062 2.790058 3 9 0 2.391073 9.345638 -0.041703 4 8 0 1.083793 8.428313 4.480285 5 7 0 1.110959 11.214346 5.090828 6 7 0 2.125213 10.941051 5.939619 7 7 0 2.681797 12.650509 4.565853 8 7 0 -0.489284 7.380114 6.492280 9 7 0 3.766239 4.199935 11.972469 10 6 0 3.039719 11.827062 5.584917 11 6 0 1.460330 12.231170 4.281556 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182439 14 6 0 -1.352501 8.344423 4.379586 15 6 0 -1.369612 7.119279 3.455855 16 6 0 -1.475249 7.895616 5.810160 17 6 0 -2.183638 7.277653 8.054229 18 6 0 -0.864003 7.030443 7.772139 19 6 0 2.981166 4.681991 11.262305 20 6 0 0.123672 6.433772 8.681940 21 6 0 -0.110552 6.363030 10.063671 22 6 0 0.820046 5.787204 10.912887 23 6 0 2.016355 5.273846 10.389999 24 6 0 2.265950 5.345820 9.012366 25 6 0 1.325537 5.921053 8.171990 26 6 0 0.071671 9.646019 2.730611 27 6 0 1.188204 9.284993 1.974453 28 6 0 1.302794 9.709721 0.659449 29 6 0 0.338850 10.493379 0.044092 30 6 0 -0.779692 10.860658 0.785679 31 6 0 -0.892156 10.436134 2.099932 32 1 0 3.997090 11.884000 6.085710 33 1 0 0.802739 12.631567 3.522651 34 1 0 0.898807 7.980886 5.329980 35 1 0 -2.210902 8.979286 4.143888 36 1 0 -2.733834 7.069995 8.960796 37 1 0 -1.020648 6.776443 10.485650 38 1 0 0.630871 5.739952 11.979858 39 1 0 3.190928 4.948813 8.607959 40 1 0 1.514055 5.969916 7.105433 41 1 0 1.960917 8.672303 2.421528 42 1 0 0.461929 10.806425 -0.986573 43 1 0 -1.566285 11.471869 0.357104 44 1 0 -0.941649 11.087924 4.835973 45 1 0 -0.251922 10.115142 6.146429 46 1 0 -0.489829 6.497034 3.635495 47 1 0 -2.264918 6.519244 3.637496 48 1 0 -1.371369 7.427251 2.407453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927242 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795710 0.000000 5 N 5.446912 3.884531 5.610137 2.852277 0.000000 6 N 5.938297 5.186484 6.196147 3.086756 1.350499 7 N 7.632945 5.326742 5.677699 4.515294 2.192189 8 N 2.556056 5.270862 7.406259 2.760691 4.384767 9 N 9.349247 12.699553 13.141905 9.011522 10.178873 10 C 7.218612 5.845126 6.183612 4.073985 2.083184 11 C 6.596210 4.019180 5.280450 3.826617 1.345701 12 C 4.088698 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715552 3.808705 5.597529 2.963482 5.059244 16 C 1.737249 4.233738 7.162074 2.932752 4.268476 17 C 1.714649 6.346261 9.526209 4.977269 5.927367 18 C 2.543235 6.358897 8.775635 4.072377 5.347425 19 C 8.188895 11.583015 12.242483 7.976888 9.179132 20 C 3.982879 7.642663 9.472170 4.749098 6.060092 21 C 4.699297 8.734396 10.829250 6.071743 7.053831 22 C 6.073851 9.959737 11.624699 6.958692 7.964602 23 C 6.764699 10.225751 11.204477 6.763509 8.011897 24 C 6.297188 9.316397 9.899008 5.607051 7.152067 25 C 4.981853 7.997042 8.962584 4.469170 6.128504 26 C 5.267918 2.374904 3.627062 2.359779 3.018343 27 C 6.424959 3.624395 2.348501 2.650282 3.666083 28 C 7.595378 4.078214 1.344813 4.035933 4.683782 29 C 7.843984 3.617370 2.352932 4.949672 5.156112 30 C 6.931676 2.343710 3.610208 4.799895 4.715290 31 C 5.611307 1.354449 4.068829 3.688062 3.682871 32 H 8.006220 6.920108 6.824058 4.796506 3.125377 33 H 6.777325 3.412998 5.101446 4.320116 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249225 35 H 2.845765 2.292925 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850893 37 H 4.423486 8.746161 11.360711 6.574325 7.303618 38 H 6.770153 10.822073 12.673485 7.979726 8.812390 39 H 7.122453 9.755179 9.735938 5.795225 7.480200 40 H 4.926382 7.377049 7.952749 3.622188 5.632510 41 H 6.561039 4.513747 2.589579 2.251079 3.782800 42 H 8.877448 4.504732 2.597744 5.994052 6.125557 43 H 7.374029 2.555508 4.510054 5.769469 5.444456 44 H 4.150924 2.316399 6.159084 3.361913 2.072229 45 H 3.497180 3.845947 6.772779 2.721317 2.044502 46 H 4.208561 4.651742 5.471373 2.630550 5.189755 47 H 3.463573 4.388965 6.572918 3.945719 5.962608 48 H 4.611337 3.467616 4.882063 3.365498 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452112 6.445459 0.000000 9 N 9.194068 11.289207 7.632529 0.000000 10 C 1.321798 1.358184 5.749132 9.975055 0.000000 11 C 2.203554 1.322366 5.676358 11.356412 2.087228 12 C 2.434862 3.603310 3.376455 10.049231 3.473816 13 C 3.298086 4.422531 2.970542 10.011832 4.295819 14 C 4.612015 5.903612 2.477602 10.051376 5.733515 15 C 5.743590 6.945539 3.172205 10.364953 6.792520 16 C 4.717496 6.437262 1.305051 8.894117 5.990988 17 C 6.038068 8.044179 2.306734 7.760541 7.353780 18 C 5.252276 7.378219 1.378668 6.862484 6.559767 19 C 8.260718 10.412942 6.486681 1.163207 9.126237 20 C 5.642876 7.882512 2.462903 5.393135 6.868949 21 C 6.554748 8.806566 3.732658 4.832391 7.735573 22 C 7.280041 9.531837 4.877856 3.510297 8.354287 23 C 7.206590 9.422242 5.089873 2.592218 8.190282 24 C 6.384997 8.561711 4.252117 3.510859 7.372423 25 C 5.551877 7.754305 2.871213 4.833520 6.671755 26 C 4.023913 4.382674 4.427092 11.345554 4.659755 27 C 4.398074 4.502540 5.182016 11.509318 4.788075 28 C 5.483862 5.080342 6.531502 12.822275 5.635625 29 C 6.176467 5.530726 7.208145 13.915482 6.306675 30 C 5.916759 5.429105 6.690577 13.790395 6.209228 31 C 4.909445 4.874152 5.366030 12.572104 5.435019 32 H 2.101052 2.151162 6.370075 9.682567 1.081941 33 H 3.232416 2.149299 6.169747 12.299357 3.147101 34 H 3.261641 5.056512 1.907529 8.163359 4.409259 35 H 5.086754 6.131430 3.322087 10.947835 6.144543 36 H 6.908178 8.932341 3.350784 7.717407 8.207324 37 H 6.921473 9.124513 4.073545 5.635895 8.124808 38 H 8.109808 10.340676 5.835958 3.493170 9.151543 39 H 6.645503 8.712862 4.891962 3.494528 7.514783 40 H 5.142453 7.241783 2.525467 5.647407 6.240655 41 H 4.189412 4.576453 4.923846 10.699614 4.596014 42 H 7.124379 6.257627 8.281162 14.916466 7.132403 43 H 6.713673 6.094995 7.452702 14.704882 6.976494 44 H 3.262706 3.955249 4.086054 10.978988 4.118073 45 H 2.525009 4.187244 2.767008 9.223776 3.752448 46 H 5.647718 6.984986 2.990159 9.638253 6.683349 47 H 6.642694 7.932480 3.470412 10.546366 7.752712 48 H 6.086795 6.954802 4.179247 11.326965 6.993733 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392785 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900999 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789562 4.817748 3.915583 4.672554 18 C 6.680888 4.387789 4.270168 3.670775 4.346704 19 C 10.393936 8.972062 8.928115 8.919972 9.263385 20 C 7.399990 5.369006 5.282848 4.933551 5.478301 21 C 8.386632 6.411888 6.528378 6.146314 6.769075 22 C 9.268723 7.492011 7.594974 7.344615 7.885199 23 C 9.275052 7.683407 7.629075 7.543388 7.934276 24 C 8.392713 6.839686 6.597965 6.599050 6.872938 25 C 7.414258 5.641182 5.342743 5.237074 5.562509 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751898 3.587976 2.534604 3.622778 3.664327 28 C 4.416128 4.729767 3.809702 4.770120 4.655323 29 C 4.715267 5.090069 4.354538 5.125933 5.093479 30 C 4.372317 4.400175 3.851719 4.424445 4.634195 31 C 3.676388 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637590 7.643311 33 H 1.081055 2.858751 3.601237 4.874320 5.925275 34 H 4.413549 2.665744 1.923669 2.470586 3.066013 35 H 4.906286 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747486 5.877041 4.951741 5.671676 37 H 8.625548 6.564920 6.820717 6.312900 7.046795 38 H 10.103849 8.352776 8.556532 8.275336 8.863583 39 H 8.645546 7.296851 6.939101 7.074748 7.214820 40 H 6.868805 5.155107 4.627091 4.613640 4.791241 41 H 4.046706 3.828658 2.726203 3.862672 3.817609 42 H 5.547963 6.138367 5.438428 6.176509 6.056794 43 H 5.013808 5.081043 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811385 4.223508 45 H 3.299565 1.091280 2.177376 2.732847 4.178949 46 H 6.091046 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764668 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290604 6.763102 27 C 4.872063 7.236187 6.550398 10.519816 7.365668 28 C 6.126852 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907454 9.546682 30 C 5.875430 8.224403 7.967953 12.731051 9.097490 31 C 4.534316 6.862768 6.616151 11.491817 7.770047 32 H 6.777141 7.955810 7.073281 8.927384 7.172780 33 H 5.731593 7.623519 7.225563 11.306792 8.092716 34 H 2.423631 4.173433 3.158320 7.100099 3.772272 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741453 2.729871 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784441 4.035260 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269363 9.753093 6.897771 42 H 7.643366 10.059192 9.629702 13.924448 10.616715 43 H 6.521786 8.787394 8.671921 13.627368 9.876298 44 H 3.380029 5.139832 5.009017 9.885454 6.130865 45 H 2.556541 3.927159 3.540191 8.132907 4.485797 46 H 2.766994 4.796203 4.187643 8.573821 5.083994 47 H 2.690435 4.482111 4.395356 9.435815 5.582032 48 H 3.436360 5.706859 5.403215 10.241553 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036479 9.077454 9.031274 7.922564 6.712389 27 C 8.698280 9.605503 9.359302 8.137004 7.052972 28 C 10.081532 10.988730 10.717731 9.473253 8.413846 29 C 10.846830 11.853707 11.708772 10.518604 9.377764 30 C 10.332354 11.439382 11.457456 10.361841 9.131773 31 C 8.978988 10.110013 10.189890 9.146949 7.885050 32 H 7.948460 8.400368 8.132918 7.369530 6.859046 33 H 9.105690 10.072795 10.137523 9.239051 8.180505 34 H 5.103342 5.998942 5.846433 4.729971 3.535822 35 H 6.804417 8.074366 8.403207 7.546281 6.171288 36 H 2.932190 4.252797 5.275705 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663089 7.389024 6.406317 42 H 11.923900 12.919674 12.745668 11.534794 10.415947 43 H 11.065118 12.224343 12.325168 11.275108 10.012324 44 H 7.095363 8.254096 8.567408 7.791194 6.554822 45 H 5.426152 6.526814 6.825769 6.107349 4.917485 46 H 6.440750 7.428329 7.307562 6.150638 4.920071 47 H 6.779486 7.936259 8.091762 7.127055 5.814709 48 H 7.831980 8.935014 8.935036 7.822233 6.540017 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627980 5.616682 6.436694 7.198451 7.207996 33 H 3.174159 3.707432 4.121306 4.109430 3.623702 34 H 3.195862 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302189 8.312496 9.600775 10.033373 9.220647 37 H 8.340758 9.143977 10.514595 11.166467 10.527502 38 H 10.055777 10.629491 12.015083 12.850793 12.390358 39 H 8.144737 8.174152 9.455692 10.593224 10.578460 40 H 5.893494 6.117424 7.455299 8.467903 8.313840 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745624 3.996889 4.937642 4.995526 4.059896 45 H 3.463033 4.490934 5.717382 6.142523 5.438011 46 H 3.324185 3.653433 4.731987 5.436512 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472053 0.000000 33 H 3.117165 4.163172 0.000000 34 H 4.434974 5.040316 4.990440 0.000000 35 H 2.835358 7.123707 4.775680 3.474752 0.000000 36 H 7.860924 8.760486 8.544697 5.216189 5.207826 37 H 9.150416 8.403827 9.278500 5.631689 6.818149 38 H 11.044758 9.155422 10.910923 7.022426 8.942672 39 H 9.441223 7.423508 9.517800 5.019207 8.084084 40 H 7.126851 6.494744 7.597361 2.752230 5.630485 41 H 3.369651 5.280836 4.269615 3.172574 4.523807 42 H 3.390748 7.979707 4.876515 6.933496 6.066637 43 H 2.136503 7.996119 4.120421 6.556914 4.579108 44 H 2.813040 5.156232 2.674048 3.644859 2.556626 45 H 4.109388 4.602896 3.785355 2.558479 3.022902 46 H 4.246920 7.426669 6.270244 2.646017 3.063027 47 H 4.426127 8.601576 6.839897 3.874281 2.512201 48 H 3.062285 7.887493 5.749375 3.741841 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312219 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302913 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804208 10.086099 7.324564 5.426007 42 H 11.096124 12.249517 13.922142 11.567805 9.485745 43 H 9.734638 11.177306 13.144230 11.543741 9.235796 44 H 6.030742 7.107317 9.061386 8.306308 6.113504 45 H 4.832543 5.528715 7.345102 6.678571 4.606655 46 H 5.807123 6.876370 8.453256 6.377332 4.041519 47 H 5.372219 6.965025 8.864982 7.545728 5.158390 48 H 6.703003 8.111955 9.924056 8.087243 5.702677 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482148 5.995941 4.538485 0.000000 45 H 4.566544 7.201886 6.089707 1.771813 0.000000 46 H 3.494519 6.390634 6.054386 4.766714 4.410453 47 H 4.896112 6.870052 5.981433 4.905121 4.824663 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1694257455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.44D-15 for 3185. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2882 881. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3185. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2461 1408. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000019 0.000000699 0.000000330 2 9 0.000000293 0.000001097 0.000000684 3 9 -0.000000478 0.000000368 -0.000000093 4 8 -0.000000120 -0.000000045 -0.000000210 5 7 0.000000544 -0.000000097 0.000000236 6 7 0.000000919 -0.000000676 0.000000348 7 7 0.000000877 -0.000000600 0.000000409 8 7 -0.000000117 -0.000000029 0.000000052 9 7 -0.000000379 -0.000002077 -0.000001109 10 6 0.000000911 -0.000000706 0.000000138 11 6 0.000001117 0.000000032 0.000000507 12 6 0.000000462 0.000000055 0.000000346 13 6 0.000000102 0.000000389 0.000000180 14 6 -0.000000140 0.000000628 0.000000150 15 6 -0.000000623 0.000000797 -0.000000019 16 6 -0.000000264 0.000000502 0.000000011 17 6 0.000000088 0.000000270 0.000000011 18 6 -0.000000195 -0.000000106 0.000000093 19 6 -0.000000379 -0.000001701 -0.000000984 20 6 -0.000000211 -0.000000455 -0.000000313 21 6 -0.000000032 -0.000000624 -0.000000463 22 6 -0.000000113 -0.000001021 -0.000000528 23 6 -0.000000323 -0.000001297 -0.000000706 24 6 -0.000000481 -0.000001135 -0.000000855 25 6 -0.000000464 -0.000000724 -0.000000495 26 6 -0.000000006 0.000000512 0.000000257 27 6 -0.000000131 0.000000331 -0.000000056 28 6 -0.000000273 0.000000535 0.000000092 29 6 -0.000000085 0.000000898 0.000000343 30 6 0.000000134 0.000001090 0.000000458 31 6 0.000000043 0.000000967 0.000000459 32 1 0.000000993 -0.000001133 0.000000116 33 1 0.000000905 0.000000174 0.000000659 34 1 -0.000000205 -0.000000169 -0.000000066 35 1 -0.000000052 0.000000965 0.000000373 36 1 0.000000064 0.000000272 0.000000101 37 1 0.000000145 -0.000000446 -0.000000127 38 1 0.000000034 -0.000001168 -0.000000493 39 1 -0.000000615 -0.000001347 -0.000000936 40 1 -0.000000518 -0.000000622 -0.000000582 41 1 -0.000000336 0.000000062 -0.000000167 42 1 -0.000000151 0.000001041 0.000000386 43 1 0.000000195 0.000001385 0.000000737 44 1 0.000000623 0.000000485 0.000000543 45 1 0.000000515 0.000000045 0.000000407 46 1 -0.000000782 0.000000543 -0.000000236 47 1 -0.000000795 0.000001028 -0.000000014 48 1 -0.000000677 0.000001007 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000607 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 0.000000043 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 111 DE= 1.09D-11 DEPred=-9.24D-12 R=-1.18D+00 Trust test=-1.18D+00 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00193 0.00264 0.00303 0.00397 0.00476 Eigenvalues --- 0.00809 0.00951 0.01226 0.01438 0.01628 Eigenvalues --- 0.01799 0.01928 0.02046 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02166 0.02178 0.02186 Eigenvalues --- 0.02194 0.02202 0.02210 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02271 0.02302 0.02403 Eigenvalues --- 0.02486 0.02515 0.03097 0.04632 0.04647 Eigenvalues --- 0.04903 0.05113 0.05450 0.05536 0.05583 Eigenvalues --- 0.05717 0.06051 0.06590 0.06697 0.07149 Eigenvalues --- 0.07401 0.08487 0.08570 0.09896 0.12621 Eigenvalues --- 0.15022 0.15550 0.15825 0.15899 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16017 Eigenvalues --- 0.16019 0.16112 0.16197 0.16894 0.18495 Eigenvalues --- 0.18989 0.19254 0.20791 0.22016 0.22145 Eigenvalues --- 0.22368 0.22978 0.23056 0.23354 0.23866 Eigenvalues --- 0.23965 0.24601 0.24780 0.24843 0.24981 Eigenvalues --- 0.25076 0.25122 0.25808 0.26201 0.26581 Eigenvalues --- 0.27449 0.29274 0.29422 0.29477 0.31110 Eigenvalues --- 0.32525 0.33515 0.34416 0.34472 0.34522 Eigenvalues --- 0.34599 0.34696 0.34798 0.35319 0.35371 Eigenvalues --- 0.35416 0.35443 0.35478 0.35492 0.35622 Eigenvalues --- 0.35700 0.35967 0.36087 0.36346 0.37127 Eigenvalues --- 0.39666 0.40416 0.41043 0.41855 0.42343 Eigenvalues --- 0.42875 0.44364 0.45351 0.45731 0.46540 Eigenvalues --- 0.46724 0.46825 0.47500 0.47530 0.47843 Eigenvalues --- 0.47997 0.48568 0.49141 0.50731 0.51434 Eigenvalues --- 0.52380 0.53729 0.54110 0.56061 0.59224 Eigenvalues --- 0.63639 0.67510 1.26067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-2.87938448D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92866079D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 -0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 0.00000 0.00000 0.00000 0.00000 2.14388 A41 2.15705 0.00000 0.00000 -0.00000 -0.00000 2.15705 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 -0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 0.00000 -0.00000 -0.00000 2.24930 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11524 -0.00000 0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07542 -0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 0.00000 0.00000 -0.00000 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0.00081 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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=-1.156467D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965469 7.979390 6.699117 2 9 0 -1.993586 10.817057 2.790058 3 9 0 2.391082 9.345650 -0.041699 4 8 0 1.083798 8.428312 4.480285 5 7 0 1.110951 11.214350 5.090829 6 7 0 2.125215 10.941054 5.939609 7 7 0 2.681771 12.650535 4.565859 8 7 0 -0.489282 7.380106 6.492277 9 7 0 3.766230 4.199921 11.972469 10 6 0 3.039709 11.827078 5.584910 11 6 0 1.460306 12.231188 4.281567 12 6 0 -0.109733 10.439015 5.114066 13 6 0 -0.053225 9.196318 4.182439 14 6 0 -1.352496 8.344416 4.379582 15 6 0 -1.369601 7.119272 3.455852 16 6 0 -1.475247 7.895610 5.810156 17 6 0 -2.183635 7.277657 8.054228 18 6 0 -0.864001 7.030441 7.772138 19 6 0 2.981160 4.681979 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110532 6.363070 10.063675 22 6 0 0.820064 5.787241 10.912892 23 6 0 2.016351 5.273838 10.389998 24 6 0 2.265927 5.345771 9.012360 25 6 0 1.325517 5.921007 8.171984 26 6 0 0.071675 9.646019 2.730612 27 6 0 1.188210 9.284998 1.974455 28 6 0 1.302801 9.709728 0.659452 29 6 0 0.338855 10.493385 0.044095 30 6 0 -0.779689 10.860659 0.785681 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997084 11.884020 6.085696 33 1 0 0.802705 12.631587 3.522672 34 1 0 0.898811 7.980883 5.329979 35 1 0 -2.210898 8.979277 4.143882 36 1 0 -2.733829 7.070001 8.960797 37 1 0 -1.020610 6.776521 10.485656 38 1 0 0.630904 5.740022 11.979868 39 1 0 3.190889 4.948728 8.607949 40 1 0 1.514019 5.969839 7.105423 41 1 0 1.960925 8.672310 2.421530 42 1 0 0.461935 10.806432 -0.986569 43 1 0 -1.566284 11.471867 0.357106 44 1 0 -0.941655 11.087914 4.835976 45 1 0 -0.251921 10.115135 6.146431 46 1 0 -0.489817 6.497029 3.635495 47 1 0 -2.264906 6.519235 3.637490 48 1 0 -1.371354 7.427244 2.407450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927235 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795711 0.000000 5 N 5.446904 3.884526 5.610135 2.852282 0.000000 6 N 5.938296 5.186479 6.196131 3.086753 1.350499 7 N 7.632935 5.326732 5.677707 4.515308 2.192189 8 N 2.556056 5.270861 7.406261 2.760693 4.384773 9 N 9.349246 12.699553 13.141910 9.011523 10.178885 10 C 7.218609 5.845117 6.183602 4.073990 2.083184 11 C 6.596197 4.019171 5.280465 3.826632 1.345701 12 C 4.088688 3.015432 5.833647 2.422627 1.446290 13 C 4.036799 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715558 3.808707 5.597531 2.963480 5.059245 16 C 1.737249 4.233736 7.162075 2.932752 4.268476 17 C 1.714649 6.346255 9.526210 4.977267 5.927359 18 C 2.543235 6.358894 8.775637 4.072377 5.347424 19 C 8.188894 11.583014 12.242488 7.976890 9.179143 20 C 3.982879 7.642660 9.472172 4.749098 6.060094 21 C 4.699298 8.734380 10.829240 6.071729 7.053803 22 C 6.073852 9.959724 11.624691 6.958681 7.964581 23 C 6.764698 10.225749 11.204480 6.763510 8.011905 24 C 6.297185 9.316408 9.899024 5.607066 7.152105 25 C 4.981850 7.997053 8.962600 4.469188 6.128543 26 C 5.267915 2.374904 3.627062 2.359780 3.018340 27 C 6.424959 3.624395 2.348501 2.650283 3.666081 28 C 7.595377 4.078214 1.344813 4.035933 4.683780 29 C 7.843982 3.617370 2.352932 4.949672 5.156108 30 C 6.931672 2.343710 3.610207 4.799896 4.715285 31 C 5.611303 1.354449 4.068829 3.688062 3.682866 32 H 8.006220 6.920099 6.824041 4.796509 3.125377 33 H 6.777306 3.412989 5.101477 4.320134 2.136046 34 H 4.099658 4.781322 5.739720 0.977953 3.249232 35 H 2.845765 2.292923 6.231495 3.357343 4.114237 36 H 2.448641 7.257162 10.606047 6.041048 6.850884 37 H 4.423488 8.746133 11.360690 6.574301 7.303564 38 H 6.770154 10.822053 12.673470 7.979708 8.812353 39 H 7.122450 9.755199 9.735966 5.795252 7.480260 40 H 4.926377 7.377072 7.952779 3.622226 5.632579 41 H 6.561040 4.513747 2.589579 2.251080 3.782801 42 H 8.877446 4.504732 2.597744 5.994053 6.125552 43 H 7.374024 2.555508 4.510054 5.769469 5.444450 44 H 4.150908 2.316399 6.159086 3.361913 2.072228 45 H 3.497171 3.845949 6.772778 2.721316 2.044503 46 H 4.208566 4.651745 5.471378 2.630549 5.189757 47 H 3.463583 4.388966 6.572919 3.945718 5.962609 48 H 4.611342 3.467620 4.882063 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452121 6.445469 0.000000 9 N 9.194086 11.289234 7.632528 0.000000 10 C 1.321798 1.358184 5.749143 9.975083 0.000000 11 C 2.203554 1.322365 5.676365 11.356431 2.087228 12 C 2.434862 3.603310 3.376454 10.049233 3.473816 13 C 3.298082 4.422536 2.970543 10.011833 4.295819 14 C 4.612015 5.903615 2.477602 10.051375 5.733517 15 C 5.743588 6.945545 3.172203 10.364948 6.792521 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038069 8.044172 2.306734 7.760539 7.353780 18 C 5.252282 7.378222 1.378667 6.862483 6.559774 19 C 8.260735 10.412967 6.486680 1.163207 9.126263 20 C 5.642885 7.882521 2.462902 5.393134 6.868961 21 C 6.554725 8.806540 3.732654 4.832391 7.735550 22 C 7.280024 9.531819 4.877853 3.510297 8.354271 23 C 7.206605 9.422262 5.089872 2.592218 8.190304 24 C 6.385044 8.561768 4.252119 3.510859 7.372482 25 C 5.551926 7.754360 2.871216 4.833520 6.671812 26 C 4.023903 4.382675 4.427093 11.345556 4.659749 27 C 4.398061 4.502547 5.182017 11.509322 4.788069 28 C 5.483847 5.080346 6.531504 12.822278 5.635615 29 C 6.176453 5.530724 7.208146 13.915485 6.306662 30 C 5.916747 5.429098 6.690577 13.790397 6.209216 31 C 4.909436 4.874146 5.366030 12.572106 5.435010 32 H 2.101052 2.151162 6.370088 9.682601 1.081941 33 H 3.232416 2.149299 6.169752 12.299372 3.147101 34 H 3.261645 5.056528 1.907530 8.163360 4.409269 35 H 5.086755 6.131428 3.322087 10.947835 6.144543 36 H 6.908179 8.932332 3.350783 7.717403 8.207322 37 H 6.921423 9.124454 4.073538 5.635896 8.124755 38 H 8.109773 10.340636 5.835953 3.493170 9.151506 39 H 6.645575 8.712951 4.891966 3.494528 7.514873 40 H 5.142534 7.241873 2.525474 5.647407 6.240748 41 H 4.189399 4.576466 4.923848 10.699618 4.596010 42 H 7.124364 6.257623 8.281163 14.916469 7.132389 43 H 6.713662 6.094984 7.452702 14.704883 6.976480 44 H 3.262708 3.955245 4.086050 10.978988 4.118073 45 H 2.525013 4.187243 2.767008 9.223775 3.752450 46 H 5.647715 6.984997 2.990155 9.638246 6.683352 47 H 6.642694 7.932484 3.470410 10.546360 7.752714 48 H 6.086789 6.954806 4.179245 11.326959 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392792 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901005 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969525 2.522588 1.504339 2.481252 17 C 7.214482 4.789552 4.817745 3.915583 4.672559 18 C 6.680887 4.387783 4.270166 3.670775 4.346705 19 C 10.393952 8.972063 8.928115 8.919971 9.263380 20 C 7.399994 5.369002 5.282847 4.933550 5.478300 21 C 8.386603 6.411861 6.528363 6.146310 6.769079 22 C 9.268702 7.491990 7.594962 7.344610 7.885201 23 C 9.275065 7.683407 7.629075 7.543386 7.934272 24 C 8.392758 6.839707 6.597979 6.599052 6.872929 25 C 7.414303 5.641205 5.342758 5.237077 5.562499 26 C 3.319165 2.518453 1.525002 2.538019 2.997950 27 C 3.751911 3.587976 2.534604 3.622778 3.664329 28 C 4.416139 4.729767 3.809702 4.770120 4.655325 29 C 4.715272 5.090069 4.354538 5.125933 5.093481 30 C 4.372316 4.400175 3.851719 4.424445 4.634198 31 C 3.676386 3.114031 2.564716 3.127938 3.614974 32 H 3.132195 4.460723 5.220262 6.637592 7.643311 33 H 1.081055 2.858750 3.601247 4.874323 5.925285 34 H 4.413563 2.665745 1.923670 2.470586 3.066010 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131655 5.747475 5.877038 4.951741 5.671681 37 H 8.625489 6.564872 6.820690 6.312890 7.046802 38 H 10.103810 8.352742 8.556513 8.275330 8.863588 39 H 8.645618 7.296888 6.939124 7.074753 7.214806 40 H 6.868882 5.155154 4.627122 4.613647 4.791224 41 H 4.046723 3.828658 2.726203 3.862673 3.817610 42 H 5.547967 6.138367 5.438428 6.176509 6.056796 43 H 5.013802 5.081043 4.701132 5.099703 5.346588 44 H 2.717327 1.091099 2.189647 2.811381 4.223506 45 H 3.299563 1.091280 2.177376 2.732849 4.178949 46 H 6.091057 4.227280 2.788535 2.170420 1.092464 47 H 6.849704 4.710596 3.515007 2.171285 1.092981 48 H 5.882899 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597312 2.535712 1.469441 4.229927 0.000000 21 C 4.722663 3.028547 2.502847 3.717706 1.403227 22 C 5.979263 4.406303 3.774382 2.452351 2.424894 23 C 6.327708 5.206821 4.270278 1.429011 2.800917 24 C 5.545464 4.944572 3.764667 2.452433 2.425318 25 C 4.161918 3.764108 2.486907 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290605 6.763101 27 C 4.872064 7.236187 6.550398 10.519819 7.365669 28 C 6.126853 8.529532 7.903411 11.853928 8.745430 29 C 6.579275 8.992558 8.553449 12.907456 9.546682 30 C 5.875429 8.224400 7.967952 12.731053 9.097489 31 C 4.534315 6.862764 6.616149 11.491818 7.770046 32 H 6.777148 7.955814 7.073291 8.927416 7.172797 33 H 5.731591 7.623503 7.225559 11.306805 8.092717 34 H 2.423631 4.173432 3.158320 7.100100 3.772272 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216017 6.607623 2.940727 37 H 4.829012 2.741460 2.729869 4.583061 2.163391 38 H 6.866423 5.069181 4.648109 2.675454 3.408064 39 H 6.187453 5.883538 4.634031 2.675956 3.408612 40 H 3.784444 4.035253 2.687818 4.592466 2.152602 41 H 4.888080 7.130899 6.269365 9.753097 6.897773 42 H 7.643365 10.059191 9.629702 13.924450 10.616716 43 H 6.521784 8.787390 8.671918 13.627369 9.876296 44 H 3.380022 5.139817 5.009007 9.885452 6.130857 45 H 2.556540 3.927148 3.540183 8.132906 4.485791 46 H 2.766994 4.796207 4.187643 8.573815 5.083991 47 H 2.690436 4.482119 4.395359 9.435810 5.582032 48 H 3.436360 5.706863 5.403215 10.241548 6.526202 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036465 9.077442 9.031275 7.922577 6.712403 27 C 8.698269 9.605493 9.359304 8.137019 7.052989 28 C 10.081520 10.988720 10.717733 9.473268 8.413861 29 C 10.846817 11.853696 11.708773 10.518618 9.377778 30 C 10.332340 11.439370 11.457457 10.361854 9.131786 31 C 8.978973 10.110001 10.189890 9.146961 7.885063 32 H 7.948441 8.400356 8.132946 7.369597 6.859109 33 H 9.105659 10.072772 10.137533 9.239091 8.180545 34 H 5.103330 5.998932 5.846433 4.729984 3.535839 35 H 6.804412 8.074362 8.403206 7.546284 6.171292 36 H 2.932197 4.252800 5.275702 5.288969 4.291934 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875421 3.411257 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247782 9.040377 8.663092 7.389041 6.406335 42 H 11.923887 12.919664 12.745669 11.534808 10.415961 43 H 11.065103 12.224331 12.325168 11.275120 10.012336 44 H 7.095333 8.254071 8.567405 7.791211 6.554841 45 H 5.426121 6.526789 6.825766 6.107368 4.917508 46 H 6.440754 7.428331 7.307557 6.150626 4.920058 47 H 6.779497 7.936267 8.091758 7.127040 5.814693 48 H 7.831981 8.935014 8.935031 7.822224 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627972 5.616670 6.436678 7.198434 7.207981 33 H 3.174174 3.707458 4.121333 4.109449 3.623710 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766228 4.043985 5.002089 5.059844 4.106759 36 H 7.302186 8.312495 9.600774 10.033371 9.220644 37 H 8.340733 9.143954 10.514573 11.166442 10.527476 38 H 10.055758 10.629474 12.015066 12.850775 12.390339 39 H 8.144761 8.174179 9.455718 10.593249 10.578483 40 H 5.893524 6.117455 7.455328 8.467930 8.313865 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996891 4.937644 4.995528 4.059898 45 H 3.463033 4.490934 5.717381 6.142523 5.438013 46 H 3.324188 3.653437 4.731992 5.436517 5.219841 47 H 4.007345 4.726430 5.637063 5.957006 5.402466 48 H 2.666408 3.192195 3.926364 4.232196 3.842986 31 32 33 34 35 31 C 0.000000 32 H 6.472041 0.000000 33 H 3.117170 4.163172 0.000000 34 H 4.434974 5.040326 4.990456 0.000000 35 H 2.835356 7.123708 4.775676 3.474752 0.000000 36 H 7.860920 8.760489 8.544678 5.216188 5.207827 37 H 9.150389 8.403776 9.278439 5.631667 6.818139 38 H 11.044739 9.155388 10.910882 7.022411 8.942666 39 H 9.441245 7.423610 9.517867 5.019230 8.084091 40 H 7.126876 6.494843 7.597431 2.752268 5.630493 41 H 3.369651 5.280827 4.269644 3.172575 4.523807 42 H 3.390748 7.979688 4.876533 6.933496 6.066635 43 H 2.136503 7.996104 4.120421 6.556915 4.579106 44 H 2.813041 5.156232 2.674040 3.644859 2.556623 45 H 4.109389 4.602900 3.785350 2.558478 3.022907 46 H 4.246924 7.426671 6.270259 2.646013 3.063027 47 H 4.426128 8.601578 6.839902 3.874278 2.512201 48 H 3.062288 7.887489 5.749386 3.741837 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312238 0.000000 38 H 4.712225 2.456521 0.000000 39 H 6.302903 4.960175 4.306913 0.000000 40 H 4.764136 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804186 10.086083 7.324592 5.426041 42 H 11.096122 12.249493 13.922124 11.567829 9.485771 43 H 9.734634 11.177280 13.144211 11.543762 9.235820 44 H 6.030726 7.107266 9.061350 8.306341 6.113543 45 H 4.832532 5.528663 7.345065 6.678606 4.606701 46 H 5.807128 6.876378 8.453261 6.377314 4.041496 47 H 5.372228 6.965045 8.864996 7.545705 5.158359 48 H 6.703009 8.111960 9.924059 8.087231 5.702663 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995943 4.538487 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494523 6.390639 6.054390 4.766712 4.410452 47 H 4.896114 6.870053 5.981434 4.905118 4.824664 48 H 3.557313 5.128277 4.538820 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692139570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.33D-15 for 5. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2276 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 5. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2275 230. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000059 0.000000680 0.000000384 2 9 0.000000355 0.000001085 0.000000636 3 9 -0.000000388 0.000000330 -0.000000143 4 8 -0.000000108 -0.000000056 -0.000000133 5 7 0.000000681 -0.000000207 0.000000438 6 7 0.000000675 -0.000000507 0.000000179 7 7 0.000001208 -0.000000509 0.000000424 8 7 -0.000000200 0.000000133 -0.000000296 9 7 -0.000000466 -0.000002024 -0.000001190 10 6 0.000000906 -0.000000771 0.000000193 11 6 0.000000787 -0.000000195 0.000000494 12 6 0.000000576 0.000000210 0.000000341 13 6 -0.000000019 0.000000372 0.000000164 14 6 -0.000000218 0.000000570 0.000000184 15 6 -0.000000663 0.000000855 -0.000000017 16 6 -0.000000099 0.000000418 0.000000206 17 6 -0.000000175 0.000000329 0.000000086 18 6 -0.000000139 -0.000000038 -0.000000159 19 6 -0.000000358 -0.000001699 -0.000000959 20 6 -0.000000163 -0.000000485 -0.000000381 21 6 -0.000000068 -0.000000673 -0.000000186 22 6 -0.000000047 -0.000001092 -0.000000525 23 6 -0.000000280 -0.000001320 -0.000000729 24 6 -0.000000451 -0.000001128 -0.000000680 25 6 -0.000000324 -0.000000729 -0.000000617 26 6 -0.000000008 0.000000528 0.000000189 27 6 -0.000000240 0.000000337 0.000000075 28 6 -0.000000309 0.000000568 0.000000072 29 6 -0.000000092 0.000000899 0.000000322 30 6 0.000000060 0.000001082 0.000000608 31 6 0.000000118 0.000000912 0.000000443 32 1 0.000001013 -0.000001133 0.000000121 33 1 0.000000893 0.000000232 0.000000604 34 1 -0.000000164 -0.000000145 -0.000000127 35 1 -0.000000008 0.000000930 0.000000399 36 1 -0.000000019 0.000000263 0.000000150 37 1 0.000000104 -0.000000488 -0.000000122 38 1 -0.000000006 -0.000001184 -0.000000515 39 1 -0.000000616 -0.000001304 -0.000000958 40 1 -0.000000503 -0.000000597 -0.000000563 41 1 -0.000000333 0.000000052 -0.000000159 42 1 -0.000000146 0.000001050 0.000000359 43 1 0.000000205 0.000001389 0.000000717 44 1 0.000000658 0.000000452 0.000000630 45 1 0.000000537 0.000000069 0.000000299 46 1 -0.000000782 0.000000538 -0.000000239 47 1 -0.000000767 0.000001026 -0.000000034 48 1 -0.000000678 0.000000973 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000039 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= 9.55D-12 DEPred=-1.16D-11 R=-8.26D-01 Trust test=-8.26D-01 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00192 0.00256 0.00307 0.00401 0.00501 Eigenvalues --- 0.00803 0.00949 0.01214 0.01444 0.01626 Eigenvalues --- 0.01799 0.01928 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02166 0.02178 0.02186 Eigenvalues --- 0.02194 0.02202 0.02210 0.02229 0.02234 Eigenvalues --- 0.02253 0.02255 0.02270 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03091 0.04619 0.04647 Eigenvalues --- 0.04872 0.05114 0.05460 0.05540 0.05581 Eigenvalues --- 0.05745 0.06039 0.06561 0.06697 0.07152 Eigenvalues --- 0.07400 0.08484 0.08560 0.09887 0.12624 Eigenvalues --- 0.15055 0.15538 0.15816 0.15898 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16017 Eigenvalues --- 0.16019 0.16113 0.16201 0.16918 0.18479 Eigenvalues --- 0.18939 0.19244 0.20778 0.22011 0.22083 Eigenvalues --- 0.22336 0.22978 0.23028 0.23361 0.23855 Eigenvalues --- 0.23967 0.24572 0.24777 0.24843 0.24983 Eigenvalues --- 0.25074 0.25125 0.25812 0.26195 0.26593 Eigenvalues --- 0.27452 0.29276 0.29443 0.29480 0.31114 Eigenvalues --- 0.32522 0.33531 0.34402 0.34469 0.34520 Eigenvalues --- 0.34583 0.34691 0.34795 0.35309 0.35360 Eigenvalues --- 0.35415 0.35442 0.35478 0.35491 0.35610 Eigenvalues --- 0.35691 0.35964 0.36074 0.36339 0.37133 Eigenvalues --- 0.39644 0.40410 0.41021 0.41836 0.42343 Eigenvalues --- 0.42867 0.44312 0.45359 0.45699 0.46526 Eigenvalues --- 0.46729 0.46828 0.47500 0.47524 0.47834 Eigenvalues --- 0.47996 0.48578 0.49100 0.50761 0.51349 Eigenvalues --- 0.52307 0.53722 0.54108 0.56096 0.59238 Eigenvalues --- 0.63735 0.67438 1.26075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-2.85475325D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91538825D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 0.00000 0.00000 -0.00000 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D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000026 0.000004 NO Predicted change in Energy=-1.259213D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965473 7.979388 6.699119 2 9 0 -1.993587 10.817063 2.790058 3 9 0 2.391073 9.345637 -0.041703 4 8 0 1.083793 8.428313 4.480285 5 7 0 1.110959 11.214346 5.090828 6 7 0 2.125212 10.941050 5.939621 7 7 0 2.681798 12.650507 4.565853 8 7 0 -0.489285 7.380114 6.492279 9 7 0 3.766240 4.199937 11.972469 10 6 0 3.039719 11.827061 5.584919 11 6 0 1.460331 12.231169 4.281556 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182439 14 6 0 -1.352502 8.344423 4.379586 15 6 0 -1.369613 7.119279 3.455855 16 6 0 -1.475250 7.895616 5.810160 17 6 0 -2.183639 7.277652 8.054229 18 6 0 -0.864004 7.030442 7.772139 19 6 0 2.981167 4.681992 11.262304 20 6 0 0.123672 6.433772 8.681939 21 6 0 -0.110552 6.363029 10.063671 22 6 0 0.820046 5.787203 10.912887 23 6 0 2.016356 5.273847 10.389998 24 6 0 2.265950 5.345822 9.012366 25 6 0 1.325537 5.921054 8.171990 26 6 0 0.071671 9.646019 2.730611 27 6 0 1.188204 9.284993 1.974453 28 6 0 1.302794 9.709720 0.659449 29 6 0 0.338850 10.493379 0.044092 30 6 0 -0.779692 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883999 6.085712 33 1 0 0.802742 12.631564 3.522650 34 1 0 0.898806 7.980886 5.329980 35 1 0 -2.210902 8.979286 4.143888 36 1 0 -2.733834 7.069995 8.960796 37 1 0 -1.020649 6.776442 10.485649 38 1 0 0.630871 5.739951 11.979858 39 1 0 3.190929 4.948815 8.607959 40 1 0 1.514056 5.969918 7.105433 41 1 0 1.960916 8.672303 2.421528 42 1 0 0.461929 10.806425 -0.986573 43 1 0 -1.566285 11.471869 0.357104 44 1 0 -0.941649 11.087924 4.835973 45 1 0 -0.251923 10.115142 6.146429 46 1 0 -0.489829 6.497034 3.635494 47 1 0 -2.264918 6.519245 3.637495 48 1 0 -1.371370 7.427252 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927243 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795710 0.000000 5 N 5.446912 3.884531 5.610137 2.852277 0.000000 6 N 5.938296 5.186485 6.196148 3.086757 1.350499 7 N 7.632945 5.326743 5.677698 4.515293 2.192189 8 N 2.556056 5.270862 7.406258 2.760691 4.384767 9 N 9.349247 12.699552 13.141904 9.011521 10.178871 10 C 7.218612 5.845127 6.183613 4.073984 2.083185 11 C 6.596211 4.019181 5.280449 3.826616 1.345701 12 C 4.088698 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879164 2.439818 3.848501 15 C 3.715552 3.808705 5.597529 2.963482 5.059244 16 C 1.737248 4.233738 7.162074 2.932752 4.268476 17 C 1.714648 6.346262 9.526209 4.977269 5.927366 18 C 2.543235 6.358898 8.775635 4.072377 5.347425 19 C 8.188895 11.583014 12.242482 7.976887 9.179130 20 C 3.982879 7.642663 9.472169 4.749097 6.060091 21 C 4.699297 8.734396 10.829250 6.071742 7.053830 22 C 6.073851 9.959737 11.624698 6.958692 7.964601 23 C 6.764699 10.225750 11.204476 6.763508 8.011895 24 C 6.297188 9.316397 9.899007 5.607049 7.152065 25 C 4.981853 7.997042 8.962582 4.469169 6.128502 26 C 5.267918 2.374904 3.627062 2.359779 3.018343 27 C 6.424960 3.624395 2.348501 2.650282 3.666083 28 C 7.595378 4.078214 1.344813 4.035933 4.683783 29 C 7.843985 3.617370 2.352932 4.949672 5.156113 30 C 6.931676 2.343710 3.610208 4.799895 4.715291 31 C 5.611308 1.354449 4.068829 3.688062 3.682872 32 H 8.006219 6.920108 6.824060 4.796506 3.125377 33 H 6.777326 3.412999 5.101443 4.320114 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249225 35 H 2.845765 2.292925 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850893 37 H 4.423486 8.746162 11.360711 6.574325 7.303618 38 H 6.770153 10.822073 12.673484 7.979726 8.812390 39 H 7.122453 9.755179 9.735936 5.795224 7.480197 40 H 4.926382 7.377048 7.952748 3.622187 5.632508 41 H 6.561039 4.513747 2.589579 2.251079 3.782800 42 H 8.877448 4.504732 2.597744 5.994052 6.125557 43 H 7.374030 2.555508 4.510054 5.769469 5.444456 44 H 4.150925 2.316399 6.159084 3.361913 2.072229 45 H 3.497180 3.845947 6.772779 2.721317 2.044502 46 H 4.208561 4.651742 5.471372 2.630551 5.189755 47 H 3.463573 4.388965 6.572918 3.945719 5.962608 48 H 4.611337 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452112 6.445458 0.000000 9 N 9.194065 11.289203 7.632529 0.000000 10 C 1.321798 1.358184 5.749131 9.975051 0.000000 11 C 2.203554 1.322366 5.676358 11.356409 2.087228 12 C 2.434862 3.603310 3.376455 10.049230 3.473816 13 C 3.298087 4.422531 2.970542 10.011832 4.295819 14 C 4.612015 5.903612 2.477602 10.051376 5.733515 15 C 5.743591 6.945539 3.172205 10.364953 6.792520 16 C 4.717495 6.437262 1.305051 8.894117 5.990988 17 C 6.038067 8.044178 2.306734 7.760541 7.353779 18 C 5.252275 7.378218 1.378668 6.862484 6.559766 19 C 8.260716 10.412939 6.486681 1.163207 9.126233 20 C 5.642875 7.882510 2.462903 5.393135 6.868947 21 C 6.554747 8.806565 3.732658 4.832391 7.735572 22 C 7.280039 9.531836 4.877856 3.510297 8.354284 23 C 7.206587 9.422239 5.089873 2.592218 8.190279 24 C 6.384994 8.561707 4.252117 3.510859 7.372419 25 C 5.551875 7.754302 2.871212 4.833520 6.671751 26 C 4.023914 4.382673 4.427092 11.345554 4.659755 27 C 4.398075 4.502540 5.182015 11.509317 4.788076 28 C 5.483863 5.080342 6.531502 12.822273 5.635626 29 C 6.176468 5.530726 7.208145 13.915481 6.306676 30 C 5.916760 5.429106 6.690577 13.790394 6.209229 31 C 4.909446 4.874152 5.366030 12.572104 5.435020 32 H 2.101052 2.151162 6.370074 9.682562 1.081941 33 H 3.232416 2.149299 6.169746 12.299354 3.147101 34 H 3.261642 5.056511 1.907528 8.163358 4.409258 35 H 5.086754 6.131430 3.322087 10.947835 6.144543 36 H 6.908177 8.932341 3.350784 7.717407 8.207322 37 H 6.921473 9.124513 4.073545 5.635895 8.124808 38 H 8.109806 10.340675 5.835958 3.493170 9.151541 39 H 6.645499 8.712857 4.891961 3.494528 7.514778 40 H 5.142450 7.241779 2.525467 5.647407 6.240652 41 H 4.189413 4.576452 4.923845 10.699613 4.596015 42 H 7.124380 6.257627 8.281162 14.916464 7.132404 43 H 6.713674 6.094996 7.452702 14.704881 6.976495 44 H 3.262706 3.955249 4.086055 10.978987 4.118074 45 H 2.525008 4.187244 2.767008 9.223775 3.752448 46 H 5.647719 6.984985 2.990159 9.638253 6.683349 47 H 6.642695 7.932479 3.470412 10.546366 7.752712 48 H 6.086796 6.954801 4.179247 11.326965 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523879 0.000000 13 C 3.392785 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789562 4.817748 3.915583 4.672554 18 C 6.680887 4.387789 4.270168 3.670775 4.346705 19 C 10.393933 8.972061 8.928114 8.919972 9.263385 20 C 7.399989 5.369006 5.282848 4.933551 5.478301 21 C 8.386631 6.411888 6.528378 6.146315 6.769075 22 C 9.268722 7.492011 7.594974 7.344615 7.885199 23 C 9.275050 7.683407 7.629075 7.543388 7.934277 24 C 8.392710 6.839685 6.597965 6.599050 6.872939 25 C 7.414256 5.641181 5.342742 5.237074 5.562509 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751897 3.587976 2.534604 3.622778 3.664327 28 C 4.416127 4.729767 3.809702 4.770120 4.655322 29 C 4.715266 5.090069 4.354538 5.125933 5.093478 30 C 4.372317 4.400175 3.851719 4.424446 4.634195 31 C 3.676388 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637590 7.643311 33 H 1.081055 2.858751 3.601236 4.874320 5.925274 34 H 4.413548 2.665744 1.923669 2.470586 3.066013 35 H 4.906286 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747486 5.877041 4.951741 5.671676 37 H 8.625548 6.564920 6.820717 6.312900 7.046795 38 H 10.103849 8.352776 8.556532 8.275336 8.863583 39 H 8.645542 7.296849 6.939099 7.074748 7.214821 40 H 6.868801 5.155105 4.627090 4.613640 4.791242 41 H 4.046704 3.828658 2.726203 3.862672 3.817609 42 H 5.547962 6.138367 5.438428 6.176510 6.056794 43 H 5.013808 5.081043 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189648 2.811385 4.223508 45 H 3.299565 1.091280 2.177376 2.732847 4.178949 46 H 6.091045 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756190 10.290603 6.763102 27 C 4.872063 7.236187 6.550398 10.519815 7.365667 28 C 6.126852 8.529533 7.903410 11.853924 8.745428 29 C 6.579276 8.992560 8.553449 12.907453 9.546681 30 C 5.875431 8.224404 7.967953 12.731050 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777141 7.955809 7.073279 8.927379 7.172777 33 H 5.731593 7.623520 7.225563 11.306789 8.092715 34 H 2.423631 4.173432 3.158320 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741453 2.729871 4.583060 2.163391 38 H 6.866427 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784441 4.035260 2.687820 4.592466 2.152603 41 H 4.888078 7.130897 6.269363 9.753092 6.897770 42 H 7.643366 10.059193 9.629702 13.924447 10.616715 43 H 6.521786 8.787395 8.671921 13.627367 9.876298 44 H 3.380030 5.139833 5.009017 9.885453 6.130865 45 H 2.556542 3.927159 3.540191 8.132907 4.485797 46 H 2.766994 4.796204 4.187644 8.573822 5.083994 47 H 2.690435 4.482111 4.395357 9.435816 5.582033 48 H 3.436360 5.706859 5.403215 10.241554 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036479 9.077454 9.031273 7.922563 6.712388 27 C 8.698280 9.605502 9.359301 8.137003 7.052971 28 C 10.081531 10.988729 10.717730 9.473252 8.413844 29 C 10.846830 11.853706 11.708771 10.518603 9.377763 30 C 10.332354 11.439382 11.457456 10.361840 9.131773 31 C 8.978988 10.110013 10.189889 9.146948 7.885049 32 H 7.948458 8.400365 8.132914 7.369525 6.859042 33 H 9.105690 10.072794 10.137521 9.239048 8.180503 34 H 5.103342 5.998942 5.846432 4.729970 3.535821 35 H 6.804417 8.074366 8.403207 7.546280 6.171288 36 H 2.932190 4.252797 5.275706 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084641 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663088 7.389023 6.406316 42 H 11.923900 12.919674 12.745667 11.534793 10.415946 43 H 11.065118 12.224343 12.325168 11.275107 10.012324 44 H 7.095363 8.254096 8.567408 7.791193 6.554822 45 H 5.426152 6.526814 6.825768 6.107348 4.917484 46 H 6.440750 7.428329 7.307563 6.150639 4.920071 47 H 6.779486 7.936260 8.091762 7.127056 5.814710 48 H 7.831980 8.935014 8.935036 7.822233 6.540018 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627981 5.616683 6.436696 7.198453 7.207997 33 H 3.174157 3.707430 4.121303 4.109428 3.623701 34 H 3.195862 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302189 8.312496 9.600775 10.033373 9.220648 37 H 8.340759 9.143977 10.514595 11.166467 10.527503 38 H 10.055776 10.629490 12.015082 12.850793 12.390358 39 H 8.144735 8.174151 9.455690 10.593223 10.578459 40 H 5.893493 6.117422 7.455298 8.467901 8.313839 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745624 3.996889 4.937642 4.995526 4.059896 45 H 3.463033 4.490934 5.717382 6.142523 5.438011 46 H 3.324185 3.653432 4.731987 5.436512 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926363 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472054 0.000000 33 H 3.117165 4.163172 0.000000 34 H 4.434974 5.040316 4.990439 0.000000 35 H 2.835358 7.123707 4.775680 3.474752 0.000000 36 H 7.860924 8.760484 8.544698 5.216189 5.207826 37 H 9.150416 8.403826 9.278501 5.631689 6.818150 38 H 11.044758 9.155420 10.910923 7.022426 8.942672 39 H 9.441222 7.423503 9.517796 5.019206 8.084084 40 H 7.126850 6.494740 7.597358 2.752229 5.630485 41 H 3.369651 5.280837 4.269613 3.172574 4.523807 42 H 3.390748 7.979708 4.876513 6.933496 6.066638 43 H 2.136503 7.996121 4.120420 6.556915 4.579108 44 H 2.813040 5.156232 2.674050 3.644860 2.556626 45 H 4.109388 4.602896 3.785355 2.558479 3.022902 46 H 4.246920 7.426669 6.270243 2.646017 3.063027 47 H 4.426127 8.601576 6.839896 3.874281 2.512201 48 H 3.062285 7.887493 5.749374 3.741841 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312219 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764149 4.301287 4.959125 2.472274 0.000000 41 H 8.207929 8.804207 10.086098 7.324562 5.426005 42 H 11.096124 12.249518 13.922141 11.567803 9.485744 43 H 9.734639 11.177307 13.144230 11.543740 9.235795 44 H 6.030742 7.107318 9.061387 8.306307 6.113503 45 H 4.832543 5.528716 7.345102 6.678570 4.606654 46 H 5.807123 6.876370 8.453257 6.377333 4.041520 47 H 5.372219 6.965025 8.864982 7.545729 5.158391 48 H 6.703004 8.111956 9.924057 8.087243 5.702677 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482148 5.995941 4.538485 0.000000 45 H 4.566544 7.201886 6.089707 1.771813 0.000000 46 H 3.494519 6.390634 6.054386 4.766714 4.410453 47 H 4.896112 6.870052 5.981433 4.905122 4.824663 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1694734009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000022 -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 1303. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2099 282. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1303. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2875 885. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000045 0.000000735 0.000000241 2 9 0.000000327 0.000001084 0.000000660 3 9 -0.000000438 0.000000359 -0.000000131 4 8 -0.000000177 -0.000000047 -0.000000175 5 7 0.000000829 -0.000000012 0.000000304 6 7 0.000000719 -0.000000610 0.000000140 7 7 0.000000950 -0.000000371 0.000000232 8 7 -0.000000306 0.000000053 -0.000000012 9 7 -0.000000436 -0.000002044 -0.000001160 10 6 0.000000919 -0.000000958 0.000000395 11 6 0.000000772 -0.000000207 0.000000564 12 6 0.000000523 0.000000129 0.000000372 13 6 0.000000100 0.000000423 0.000000111 14 6 -0.000000185 0.000000617 0.000000219 15 6 -0.000000612 0.000000802 -0.000000020 16 6 -0.000000099 0.000000474 0.000000027 17 6 0.000000072 0.000000271 0.000000060 18 6 -0.000000039 -0.000000154 0.000000068 19 6 -0.000000142 -0.000001846 -0.000000771 20 6 -0.000000208 -0.000000468 -0.000000294 21 6 -0.000000040 -0.000000608 -0.000000511 22 6 -0.000000205 -0.000000979 -0.000000498 23 6 -0.000000433 -0.000001233 -0.000000803 24 6 -0.000000487 -0.000001113 -0.000000982 25 6 -0.000000500 -0.000000712 -0.000000490 26 6 0.000000014 0.000000515 0.000000207 27 6 -0.000000237 0.000000363 0.000000032 28 6 -0.000000244 0.000000493 0.000000165 29 6 -0.000000091 0.000000928 0.000000278 30 6 0.000000065 0.000001108 0.000000510 31 6 0.000000117 0.000000891 0.000000550 32 1 0.000001058 -0.000001099 0.000000119 33 1 0.000000960 0.000000190 0.000000675 34 1 -0.000000184 -0.000000152 -0.000000095 35 1 -0.000000033 0.000000943 0.000000374 36 1 0.000000043 0.000000254 0.000000152 37 1 0.000000145 -0.000000442 -0.000000122 38 1 0.000000047 -0.000001173 -0.000000466 39 1 -0.000000595 -0.000001366 -0.000000926 40 1 -0.000000521 -0.000000629 -0.000000569 41 1 -0.000000340 0.000000074 -0.000000194 42 1 -0.000000145 0.000001045 0.000000362 43 1 0.000000190 0.000001392 0.000000722 44 1 0.000000646 0.000000455 0.000000553 45 1 0.000000514 0.000000067 0.000000363 46 1 -0.000000799 0.000000544 -0.000000247 47 1 -0.000000792 0.000001023 -0.000000021 48 1 -0.000000678 0.000000993 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000050 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= -7.28D-12 DEPred=-1.26D-11 R= 5.78D-01 Trust test= 5.78D-01 RLast= 8.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00197 0.00265 0.00302 0.00398 0.00471 Eigenvalues --- 0.00811 0.00952 0.01230 0.01439 0.01627 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02074 Eigenvalues --- 0.02129 0.02143 0.02166 0.02178 0.02186 Eigenvalues --- 0.02194 0.02202 0.02210 0.02229 0.02234 Eigenvalues --- 0.02252 0.02257 0.02271 0.02302 0.02404 Eigenvalues --- 0.02485 0.02515 0.03096 0.04626 0.04646 Eigenvalues --- 0.04897 0.05115 0.05449 0.05537 0.05583 Eigenvalues --- 0.05714 0.06057 0.06589 0.06697 0.07148 Eigenvalues --- 0.07394 0.08488 0.08570 0.09900 0.12620 Eigenvalues --- 0.15035 0.15555 0.15831 0.15908 0.15957 Eigenvalues --- 0.15995 0.15999 0.16001 0.16005 0.16017 Eigenvalues --- 0.16019 0.16113 0.16198 0.16902 0.18508 Eigenvalues --- 0.18986 0.19242 0.20791 0.22017 0.22149 Eigenvalues --- 0.22400 0.22976 0.23073 0.23351 0.23864 Eigenvalues --- 0.23965 0.24589 0.24783 0.24845 0.24980 Eigenvalues --- 0.25077 0.25124 0.25809 0.26206 0.26585 Eigenvalues --- 0.27449 0.29275 0.29421 0.29472 0.31103 Eigenvalues --- 0.32528 0.33514 0.34402 0.34467 0.34520 Eigenvalues --- 0.34581 0.34693 0.34798 0.35319 0.35373 Eigenvalues --- 0.35416 0.35442 0.35479 0.35490 0.35623 Eigenvalues --- 0.35698 0.35966 0.36068 0.36330 0.37142 Eigenvalues --- 0.39633 0.40428 0.41106 0.41885 0.42341 Eigenvalues --- 0.42896 0.44322 0.45364 0.45767 0.46519 Eigenvalues --- 0.46751 0.46828 0.47511 0.47546 0.47845 Eigenvalues --- 0.47997 0.48564 0.49136 0.50762 0.51446 Eigenvalues --- 0.52331 0.53727 0.54112 0.56070 0.59245 Eigenvalues --- 0.63702 0.67414 1.26098 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-4.19472117D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96780817D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 -0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 -0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 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-0.00000 -0.00000 0.01324 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000032 0.000004 NO Predicted change in Energy=-1.776139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965467 7.979392 6.699117 2 9 0 -1.993587 10.817055 2.790058 3 9 0 2.391084 9.345652 -0.041698 4 8 0 1.083799 8.428313 4.480286 5 7 0 1.110949 11.214352 5.090829 6 7 0 2.125213 10.941055 5.939607 7 7 0 2.681766 12.650540 4.565862 8 7 0 -0.489282 7.380105 6.492276 9 7 0 3.766228 4.199916 11.972469 10 6 0 3.039706 11.827082 5.584911 11 6 0 1.460301 12.231192 4.281570 12 6 0 -0.109734 10.439015 5.114066 13 6 0 -0.053225 9.196318 4.182439 14 6 0 -1.352495 8.344415 4.379582 15 6 0 -1.369598 7.119270 3.455852 16 6 0 -1.475246 7.895609 5.810155 17 6 0 -2.183633 7.277659 8.054229 18 6 0 -0.864000 7.030442 7.772137 19 6 0 2.981158 4.681975 11.262304 20 6 0 0.123674 6.433769 8.681939 21 6 0 -0.110528 6.363079 10.063676 22 6 0 0.820068 5.787249 10.912893 23 6 0 2.016350 5.273836 10.389998 24 6 0 2.265922 5.345760 9.012358 25 6 0 1.325512 5.920997 8.171982 26 6 0 0.071676 9.646019 2.730612 27 6 0 1.188212 9.284999 1.974456 28 6 0 1.302802 9.709730 0.659453 29 6 0 0.338856 10.493385 0.044095 30 6 0 -0.779689 10.860658 0.785681 31 6 0 -0.892153 10.436132 2.099933 32 1 0 3.997081 11.884024 6.085696 33 1 0 0.802699 12.631592 3.522676 34 1 0 0.898812 7.980883 5.329979 35 1 0 -2.210897 8.979274 4.143880 36 1 0 -2.733827 7.070005 8.960798 37 1 0 -1.020602 6.776537 10.485658 38 1 0 0.630911 5.740037 11.979869 39 1 0 3.190880 4.948709 8.607947 40 1 0 1.514012 5.969823 7.105420 41 1 0 1.960927 8.672312 2.421531 42 1 0 0.461936 10.806432 -0.986569 43 1 0 -1.566284 11.471866 0.357105 44 1 0 -0.941657 11.087913 4.835976 45 1 0 -0.251922 10.115134 6.146430 46 1 0 -0.489813 6.497027 3.635496 47 1 0 -2.264902 6.519233 3.637489 48 1 0 -1.371351 7.427242 2.407449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927233 0.000000 3 F 8.717677 5.423025 0.000000 4 O 4.639105 4.246558 4.795711 0.000000 5 N 5.446900 3.884525 5.610135 2.852282 0.000000 6 N 5.938294 5.186478 6.196129 3.086752 1.350499 7 N 7.632931 5.326731 5.677710 4.515310 2.192189 8 N 2.556056 5.270861 7.406261 2.760693 4.384774 9 N 9.349246 12.699554 13.141911 9.011525 10.178889 10 C 7.218606 5.845116 6.183602 4.073991 2.083184 11 C 6.596193 4.019170 5.280468 3.826634 1.345701 12 C 4.088685 3.015432 5.833647 2.422627 1.446290 13 C 4.036798 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008576 5.879165 2.439817 3.848502 15 C 3.715559 3.808708 5.597531 2.963480 5.059245 16 C 1.737249 4.233735 7.162075 2.932752 4.268476 17 C 1.714649 6.346254 9.526209 4.977267 5.927357 18 C 2.543235 6.358893 8.775636 4.072376 5.347424 19 C 8.188894 11.583015 12.242489 7.976891 9.179146 20 C 3.982879 7.642659 9.472172 4.749098 6.060095 21 C 4.699298 8.734377 10.829238 6.071726 7.053798 22 C 6.073852 9.959722 11.624689 6.958679 7.964577 23 C 6.764698 10.225749 11.204481 6.763510 8.011908 24 C 6.297185 9.316411 9.899027 5.607070 7.152113 25 C 4.981850 7.997056 8.962603 4.469192 6.128551 26 C 5.267914 2.374904 3.627062 2.359779 3.018340 27 C 6.424958 3.624395 2.348501 2.650283 3.666081 28 C 7.595376 4.078214 1.344813 4.035933 4.683780 29 C 7.843981 3.617370 2.352932 4.949672 5.156108 30 C 6.931670 2.343710 3.610207 4.799896 4.715285 31 C 5.611301 1.354449 4.068829 3.688062 3.682866 32 H 8.006217 6.920098 6.824040 4.796509 3.125377 33 H 6.777302 3.412988 5.101483 4.320137 2.136046 34 H 4.099658 4.781322 5.739720 0.977953 3.249233 35 H 2.845765 2.292923 6.231495 3.357343 4.114237 36 H 2.448641 7.257160 10.606047 6.041048 6.850881 37 H 4.423488 8.746127 11.360685 6.574295 7.303553 38 H 6.770155 10.822049 12.673467 7.979705 8.812346 39 H 7.122449 9.755204 9.735971 5.795258 7.480274 40 H 4.926376 7.377077 7.952785 3.622235 5.632595 41 H 6.561039 4.513747 2.589579 2.251080 3.782801 42 H 8.877445 4.504732 2.597744 5.994053 6.125552 43 H 7.374022 2.555508 4.510054 5.769469 5.444449 44 H 4.150904 2.316398 6.159086 3.361913 2.072228 45 H 3.497168 3.845949 6.772778 2.721315 2.044503 46 H 4.208568 4.651745 5.471379 2.630549 5.189757 47 H 3.463586 4.388966 6.572919 3.945718 5.962609 48 H 4.611344 3.467622 4.882062 3.365494 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452122 6.445471 0.000000 9 N 9.194091 11.289240 7.632528 0.000000 10 C 1.321798 1.358184 5.749145 9.975089 0.000000 11 C 2.203554 1.322365 5.676367 11.356435 2.087228 12 C 2.434862 3.603310 3.376455 10.049236 3.473816 13 C 3.298081 4.422537 2.970543 10.011835 4.295819 14 C 4.612015 5.903616 2.477601 10.051375 5.733517 15 C 5.743587 6.945547 3.172201 10.364946 6.792521 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038067 8.044169 2.306734 7.760539 7.353778 18 C 5.252281 7.378222 1.378667 6.862484 6.559774 19 C 8.260740 10.412973 6.486681 1.163207 9.126268 20 C 5.642886 7.882523 2.462903 5.393134 6.868963 21 C 6.554720 8.806534 3.732653 4.832391 7.735544 22 C 7.280021 9.531815 4.877853 3.510297 8.354267 23 C 7.206608 9.422266 5.089872 2.592218 8.190309 24 C 6.385055 8.561780 4.252120 3.510859 7.372495 25 C 5.551936 7.754371 2.871217 4.833520 6.671824 26 C 4.023901 4.382676 4.427093 11.345557 4.659748 27 C 4.398058 4.502549 5.182017 11.509323 4.788068 28 C 5.483845 5.080348 6.531504 12.822280 5.635614 29 C 6.176451 5.530725 7.208146 13.915486 6.306661 30 C 5.916746 5.429098 6.690577 13.790398 6.209215 31 C 4.909434 4.874146 5.366030 12.572107 5.435009 32 H 2.101052 2.151162 6.370090 9.682609 1.081941 33 H 3.232416 2.149299 6.169753 12.299377 3.147101 34 H 3.261645 5.056530 1.907530 8.163361 4.409271 35 H 5.086755 6.131428 3.322087 10.947835 6.144543 36 H 6.908176 8.932328 3.350784 7.717402 8.207319 37 H 6.921411 9.124441 4.073536 5.635897 8.124741 38 H 8.109766 10.340627 5.835952 3.493171 9.151498 39 H 6.645592 8.712970 4.891967 3.494528 7.514893 40 H 5.142552 7.241892 2.525476 5.647408 6.240767 41 H 4.189397 4.576469 4.923848 10.699620 4.596010 42 H 7.124362 6.257625 8.281163 14.916470 7.132389 43 H 6.713661 6.094984 7.452701 14.704884 6.976479 44 H 3.262708 3.955245 4.086051 10.978990 4.118073 45 H 2.525014 4.187243 2.767008 9.223777 3.752450 46 H 5.647714 6.984999 2.990153 9.638243 6.683353 47 H 6.642693 7.932485 3.470409 10.546358 7.752714 48 H 6.086788 6.954807 4.179243 11.326957 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392793 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901007 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969524 2.522588 1.504339 2.481252 17 C 7.214479 4.789549 4.817744 3.915583 4.672560 18 C 6.680886 4.387782 4.270166 3.670775 4.346705 19 C 10.393956 8.972065 8.928117 8.919971 9.263378 20 C 7.399995 5.369002 5.282847 4.933550 5.478299 21 C 8.386597 6.411856 6.528360 6.146308 6.769079 22 C 9.268698 7.491986 7.594960 7.344610 7.885200 23 C 9.275068 7.683408 7.629076 7.543386 7.934271 24 C 8.392768 6.839713 6.597982 6.599053 6.872926 25 C 7.414313 5.641211 5.342762 5.237078 5.562496 26 C 3.319166 2.518453 1.525002 2.538019 2.997950 27 C 3.751914 3.587976 2.534604 3.622778 3.664329 28 C 4.416142 4.729767 3.809702 4.770120 4.655325 29 C 4.715274 5.090069 4.354538 5.125933 5.093481 30 C 4.372317 4.400175 3.851719 4.424445 4.634198 31 C 3.676386 3.114030 2.564716 3.127937 3.614974 32 H 3.132196 4.460723 5.220261 6.637592 7.643311 33 H 1.081055 2.858750 3.601249 4.874324 5.925287 34 H 4.413565 2.665745 1.923670 2.470586 3.066009 35 H 4.906284 2.736237 2.168904 1.093369 2.154248 36 H 8.131651 5.747472 5.877037 4.951741 5.671683 37 H 8.625477 6.564862 6.820684 6.312888 7.046803 38 H 10.103801 8.352736 8.556509 8.275329 8.863588 39 H 8.645634 7.296898 6.939130 7.074754 7.214803 40 H 6.868898 5.155165 4.627130 4.613648 4.791219 41 H 4.046727 3.828658 2.726203 3.862673 3.817610 42 H 5.547969 6.138368 5.438428 6.176509 6.056797 43 H 5.013802 5.081043 4.701132 5.099703 5.346588 44 H 2.717326 1.091099 2.189647 2.811381 4.223506 45 H 3.299563 1.091280 2.177376 2.732849 4.178949 46 H 6.091059 4.227280 2.788535 2.170420 1.092464 47 H 6.849705 4.710597 3.515007 2.171285 1.092981 48 H 5.882900 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433011 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597312 2.535712 1.469441 4.229927 0.000000 21 C 4.722663 3.028548 2.502847 3.717706 1.403227 22 C 5.979263 4.406303 3.774382 2.452352 2.424894 23 C 6.327708 5.206821 4.270278 1.429011 2.800917 24 C 5.545464 4.944572 3.764667 2.452433 2.425318 25 C 4.161918 3.764107 2.486907 3.718390 1.402643 26 C 3.865293 6.247915 5.756189 10.290606 6.763101 27 C 4.872064 7.236186 6.550398 10.519820 7.365669 28 C 6.126853 8.529532 7.903410 11.853930 8.745430 29 C 6.579275 8.992558 8.553448 12.907458 9.546682 30 C 5.875429 8.224399 7.967951 12.731054 9.097489 31 C 4.534314 6.862763 6.616148 11.491818 7.770045 32 H 6.777148 7.955812 7.073292 8.927423 7.172798 33 H 5.731590 7.623500 7.225558 11.306809 8.092717 34 H 2.423632 4.173431 3.158320 7.100101 3.772272 35 H 2.119431 4.264629 4.333166 9.802866 5.702963 36 H 3.491733 1.080602 2.216018 6.607622 2.940726 37 H 4.829011 2.741462 2.729869 4.583062 2.163391 38 H 6.866423 5.069181 4.648109 2.675454 3.408064 39 H 6.187454 5.883537 4.634031 2.675956 3.408612 40 H 3.784445 4.035251 2.687818 4.592467 2.152602 41 H 4.888080 7.130899 6.269365 9.753098 6.897773 42 H 7.643365 10.059190 9.629701 13.924452 10.616716 43 H 6.521783 8.787389 8.671917 13.627369 9.876296 44 H 3.380021 5.139814 5.009006 9.885454 6.130857 45 H 2.556540 3.927145 3.540182 8.132908 4.485791 46 H 2.766994 4.796208 4.187643 8.573812 5.083990 47 H 2.690437 4.482121 4.395359 9.435808 5.582031 48 H 3.436360 5.706864 5.403215 10.241546 6.526201 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036462 9.077440 9.031275 7.922580 6.712407 27 C 8.698266 9.605491 9.359305 8.137023 7.052992 28 C 10.081517 10.988718 10.717734 9.473271 8.413864 29 C 10.846815 11.853694 11.708774 10.518621 9.377781 30 C 10.332337 11.439368 11.457457 10.361857 9.131789 31 C 8.978970 10.109999 10.189890 9.146964 7.885065 32 H 7.948435 8.400352 8.132951 7.369611 6.859122 33 H 9.105653 10.072768 10.137536 9.239101 8.180554 34 H 5.103327 5.998931 5.846434 4.729988 3.535843 35 H 6.804411 8.074361 8.403206 7.546285 6.171293 36 H 2.932198 4.252800 5.275701 5.288967 4.291933 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147024 1.084642 2.159740 3.410987 3.874948 39 H 3.875421 3.411258 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247780 9.040375 8.663093 7.389044 6.406339 42 H 11.923885 12.919662 12.745670 11.534811 10.415964 43 H 11.065100 12.224328 12.325168 11.275122 10.012339 44 H 7.095328 8.254068 8.567406 7.791216 6.554846 45 H 5.426115 6.526785 6.825767 6.107374 4.917514 46 H 6.440753 7.428330 7.307554 6.150622 4.920054 47 H 6.779499 7.936268 8.091756 7.127035 5.814688 48 H 7.831981 8.935014 8.935030 7.822221 6.540007 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627971 5.616669 6.436677 7.198433 7.207979 33 H 3.174177 3.707463 4.121338 4.109453 3.623713 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766228 4.043985 5.002088 5.059843 4.106759 36 H 7.302186 8.312495 9.600774 10.033370 9.220643 37 H 8.340727 9.143949 10.514568 11.166437 10.527471 38 H 10.055755 10.629471 12.015063 12.850772 12.390336 39 H 8.144766 8.174185 9.455724 10.593254 10.578488 40 H 5.893530 6.117462 7.455334 8.467935 8.313871 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996891 4.937645 4.995529 4.059898 45 H 3.463033 4.490933 5.717381 6.142523 5.438013 46 H 3.324189 3.653438 4.731993 5.436518 5.219842 47 H 4.007345 4.726430 5.637063 5.957006 5.402466 48 H 2.666408 3.192194 3.926364 4.232196 3.842987 31 32 33 34 35 31 C 0.000000 32 H 6.472040 0.000000 33 H 3.117172 4.163172 0.000000 34 H 4.434974 5.040327 4.990458 0.000000 35 H 2.835356 7.123708 4.775676 3.474753 0.000000 36 H 7.860919 8.760486 8.544673 5.216188 5.207827 37 H 9.150383 8.403763 9.278427 5.631663 6.818137 38 H 11.044735 9.155379 10.910874 7.022408 8.942665 39 H 9.441250 7.423631 9.517882 5.019236 8.084092 40 H 7.126882 6.494863 7.597446 2.752277 5.630494 41 H 3.369651 5.280826 4.269649 3.172575 4.523807 42 H 3.390748 7.979686 4.876537 6.933496 6.066635 43 H 2.136503 7.996102 4.120422 6.556914 4.579105 44 H 2.813041 5.156232 2.674039 3.644859 2.556623 45 H 4.109389 4.602900 3.785350 2.558479 3.022908 46 H 4.246925 7.426670 6.270263 2.646012 3.063027 47 H 4.426128 8.601578 6.839904 3.874278 2.512200 48 H 3.062289 7.887488 5.749390 3.741835 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312242 0.000000 38 H 4.712226 2.456522 0.000000 39 H 6.302901 4.960175 4.306913 0.000000 40 H 4.764133 4.301286 4.959125 2.472276 0.000000 41 H 8.207930 8.804182 10.086080 7.324599 5.426048 42 H 11.096121 12.249488 13.922121 11.567835 9.485776 43 H 9.734632 11.177274 13.144207 11.543767 9.235825 44 H 6.030722 7.107256 9.061344 8.306350 6.113553 45 H 4.832529 5.528652 7.345059 6.678615 4.606712 46 H 5.807129 6.876379 8.453262 6.377308 4.041489 47 H 5.372231 6.965049 8.864999 7.545698 5.158352 48 H 6.703010 8.111960 9.924059 8.087227 5.702659 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482150 5.995944 4.538487 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494524 6.390640 6.054391 4.766712 4.410452 47 H 4.896114 6.870053 5.981434 4.905118 4.824664 48 H 3.557312 5.128277 4.538821 4.413943 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722071 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1691804295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000025 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 3.33D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3298 3015. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000020 0.000000667 0.000000456 2 9 0.000000329 0.000001092 0.000000645 3 9 -0.000000401 0.000000332 -0.000000130 4 8 -0.000000057 -0.000000060 -0.000000212 5 7 0.000000580 -0.000000308 0.000000478 6 7 0.000000714 -0.000000478 0.000000218 7 7 0.000001266 -0.000000584 0.000000492 8 7 -0.000000157 0.000000100 -0.000000233 9 7 -0.000000469 -0.000002026 -0.000001194 10 6 0.000000891 -0.000000681 0.000000089 11 6 0.000000887 -0.000000136 0.000000511 12 6 0.000000592 0.000000176 0.000000311 13 6 -0.000000016 0.000000390 0.000000202 14 6 -0.000000198 0.000000536 0.000000135 15 6 -0.000000668 0.000000869 -0.000000009 16 6 -0.000000088 0.000000396 0.000000245 17 6 -0.000000159 0.000000338 0.000000058 18 6 -0.000000199 -0.000000005 -0.000000192 19 6 -0.000000405 -0.000001659 -0.000001002 20 6 -0.000000166 -0.000000478 -0.000000406 21 6 -0.000000057 -0.000000688 -0.000000168 22 6 0.000000010 -0.000001121 -0.000000548 23 6 -0.000000282 -0.000001324 -0.000000723 24 6 -0.000000458 -0.000001130 -0.000000615 25 6 -0.000000312 -0.000000726 -0.000000605 26 6 -0.000000011 0.000000510 0.000000235 27 6 -0.000000158 0.000000308 0.000000013 28 6 -0.000000365 0.000000610 0.000000041 29 6 -0.000000072 0.000000879 0.000000352 30 6 0.000000100 0.000001068 0.000000589 31 6 0.000000048 0.000000985 0.000000367 32 1 0.000000973 -0.000001138 0.000000102 33 1 0.000000867 0.000000246 0.000000574 34 1 -0.000000196 -0.000000166 -0.000000057 35 1 -0.000000025 0.000000965 0.000000393 36 1 -0.000000004 0.000000269 0.000000106 37 1 0.000000101 -0.000000497 -0.000000122 38 1 -0.000000007 -0.000001191 -0.000000530 39 1 -0.000000622 -0.000001292 -0.000000951 40 1 -0.000000498 -0.000000592 -0.000000568 41 1 -0.000000326 0.000000043 -0.000000144 42 1 -0.000000149 0.000001043 0.000000383 43 1 0.000000212 0.000001383 0.000000725 44 1 0.000000635 0.000000472 0.000000619 45 1 0.000000523 0.000000058 0.000000331 46 1 -0.000000769 0.000000540 -0.000000231 47 1 -0.000000775 0.000001023 -0.000000031 48 1 -0.000000678 0.000000981 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002026 RMS 0.000000607 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 0.000000052 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 114 DE= -2.32D-11 DEPred=-1.78D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00193 0.00253 0.00308 0.00402 0.00506 Eigenvalues --- 0.00802 0.00949 0.01208 0.01447 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02166 0.02178 0.02186 Eigenvalues --- 0.02194 0.02202 0.02210 0.02229 0.02234 Eigenvalues --- 0.02253 0.02256 0.02270 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03090 0.04616 0.04647 Eigenvalues --- 0.04847 0.05114 0.05462 0.05541 0.05580 Eigenvalues --- 0.05752 0.06039 0.06561 0.06694 0.07148 Eigenvalues --- 0.07394 0.08485 0.08562 0.09880 0.12625 Eigenvalues --- 0.15066 0.15530 0.15821 0.15904 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16016 Eigenvalues --- 0.16019 0.16113 0.16200 0.16919 0.18486 Eigenvalues --- 0.18938 0.19239 0.20777 0.22009 0.22069 Eigenvalues --- 0.22334 0.22977 0.23026 0.23368 0.23860 Eigenvalues --- 0.23968 0.24569 0.24782 0.24843 0.24981 Eigenvalues --- 0.25076 0.25126 0.25813 0.26199 0.26595 Eigenvalues --- 0.27455 0.29294 0.29437 0.29477 0.31120 Eigenvalues --- 0.32517 0.33534 0.34377 0.34465 0.34519 Eigenvalues --- 0.34572 0.34693 0.34795 0.35310 0.35359 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35608 Eigenvalues --- 0.35691 0.35966 0.36072 0.36329 0.37160 Eigenvalues --- 0.39624 0.40417 0.41035 0.41853 0.42340 Eigenvalues --- 0.42856 0.44318 0.45356 0.45655 0.46530 Eigenvalues --- 0.46728 0.46824 0.47511 0.47528 0.47836 Eigenvalues --- 0.47998 0.48598 0.49106 0.50757 0.51334 Eigenvalues --- 0.52297 0.53717 0.54104 0.56094 0.59221 Eigenvalues --- 0.63761 0.67374 1.26087 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-5.30540483D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93188436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 -0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 -0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 -0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11911 -0.00000 0.00000 -0.00000 -0.00000 2.11911 A80 2.08132 -0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08307 0.00000 0.00000 -0.00000 -0.00000 2.08307 A82 2.05228 -0.00000 0.00000 0.00000 0.00000 2.05228 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14198 0.00000 0.00000 0.00000 0.00000 3.14198 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11675 -0.00000 0.00000 -0.00001 -0.00001 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11245 0.00000 0.00000 -0.00000 -0.00000 -3.11245 D5 1.28153 0.00000 0.00000 -0.00000 -0.00000 1.28153 D6 -0.82130 -0.00000 0.00000 -0.00000 -0.00000 -0.82131 D7 -2.92051 0.00000 0.00000 -0.00000 -0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11642 -0.00000 0.00000 -0.00000 -0.00000 3.11642 D10 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 D11 -3.13235 0.00000 0.00000 -0.00000 -0.00000 -3.13235 D12 -3.11433 0.00000 0.00000 0.00000 0.00000 -3.11433 D13 0.03879 0.00000 0.00000 0.00000 0.00000 0.03879 D14 -1.55499 -0.00000 0.00000 -0.00002 -0.00002 -1.55501 D15 2.58201 -0.00000 0.00000 -0.00002 -0.00002 2.58199 D16 0.54352 -0.00000 0.00000 -0.00002 -0.00002 0.54350 D17 1.55413 -0.00000 0.00000 -0.00002 -0.00002 1.55411 D18 -0.59205 -0.00000 0.00000 -0.00002 -0.00002 -0.59207 D19 -2.63054 -0.00000 0.00000 -0.00002 -0.00002 -2.63056 D20 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D21 3.13369 0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D23 -3.13485 0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00194 -0.00000 0.00000 0.00000 0.00000 0.00194 D25 3.13150 0.00000 0.00000 -0.00000 -0.00000 3.13150 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00001 0.00001 -3.12396 D28 0.01391 0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14158 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0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000224 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.334996D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979387 6.699120 2 9 0 -1.993587 10.817064 2.790058 3 9 0 2.391071 9.345635 -0.041704 4 8 0 1.083792 8.428313 4.480285 5 7 0 1.110960 11.214345 5.090829 6 7 0 2.125211 10.941050 5.939625 7 7 0 2.681804 12.650501 4.565854 8 7 0 -0.489285 7.380115 6.492279 9 7 0 3.766242 4.199940 11.972469 10 6 0 3.039720 11.827057 5.584923 11 6 0 1.460337 12.231165 4.281555 12 6 0 -0.109731 10.439021 5.114064 13 6 0 -0.053230 9.196322 4.182438 14 6 0 -1.352503 8.344424 4.379586 15 6 0 -1.369615 7.119280 3.455855 16 6 0 -1.475251 7.895616 5.810160 17 6 0 -2.183639 7.277651 8.054228 18 6 0 -0.864004 7.030443 7.772139 19 6 0 2.981169 4.681995 11.262304 20 6 0 0.123672 6.433772 8.681939 21 6 0 -0.110555 6.363024 10.063670 22 6 0 0.820044 5.787199 10.912886 23 6 0 2.016357 5.273849 10.389998 24 6 0 2.265954 5.345830 9.012367 25 6 0 1.325540 5.921061 8.171991 26 6 0 0.071670 9.646019 2.730611 27 6 0 1.188202 9.284992 1.974453 28 6 0 1.302792 9.709719 0.659448 29 6 0 0.338849 10.493378 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883995 6.085719 33 1 0 0.802750 12.631560 3.522645 34 1 0 0.898805 7.980887 5.329979 35 1 0 -2.210903 8.979288 4.143889 36 1 0 -2.733835 7.069994 8.960796 37 1 0 -1.020654 6.776431 10.485648 38 1 0 0.630866 5.739942 11.979857 39 1 0 3.190936 4.948828 8.607960 40 1 0 1.514061 5.969929 7.105434 41 1 0 1.960915 8.672301 2.421528 42 1 0 0.461928 10.806424 -0.986574 43 1 0 -1.566286 11.471870 0.357103 44 1 0 -0.941648 11.087926 4.835971 45 1 0 -0.251924 10.115143 6.146428 46 1 0 -0.489831 6.497035 3.635494 47 1 0 -2.264920 6.519246 3.637496 48 1 0 -1.371372 7.427253 2.407453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927244 0.000000 3 F 8.717677 5.423025 0.000000 4 O 4.639107 4.246559 4.795710 0.000000 5 N 5.446913 3.884533 5.610138 2.852275 0.000000 6 N 5.938295 5.186486 6.196153 3.086757 1.350499 7 N 7.632946 5.326746 5.677698 4.515289 2.192189 8 N 2.556056 5.270863 7.406258 2.760691 4.384765 9 N 9.349248 12.699553 13.141903 9.011520 10.178868 10 C 7.218611 5.845129 6.183618 4.073983 2.083185 11 C 6.596213 4.019183 5.280446 3.826612 1.345701 12 C 4.088700 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500585 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715551 3.808705 5.597529 2.963482 5.059244 16 C 1.737248 4.233739 7.162074 2.932752 4.268475 17 C 1.714648 6.346263 9.526208 4.977269 5.927367 18 C 2.543235 6.358899 8.775634 4.072377 5.347424 19 C 8.188895 11.583015 12.242481 7.976887 9.179127 20 C 3.982879 7.642663 9.472169 4.749097 6.060089 21 C 4.699297 8.734398 10.829251 6.071744 7.053833 22 C 6.073851 9.959739 11.624699 6.958693 7.964602 23 C 6.764699 10.225751 11.204475 6.763508 8.011893 24 C 6.297188 9.316396 9.899004 5.607047 7.152058 25 C 4.981853 7.997041 8.962580 4.469167 6.128495 26 C 5.267919 2.374904 3.627062 2.359779 3.018344 27 C 6.424960 3.624395 2.348501 2.650282 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931677 2.343710 3.610208 4.799895 4.715292 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006217 6.920111 6.824066 4.796505 3.125377 33 H 6.777330 3.413002 5.101436 4.320109 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249223 35 H 2.845766 2.292925 6.231497 3.357343 4.114238 36 H 2.448639 7.257170 10.606045 6.041050 6.850893 37 H 4.423486 8.746166 11.360713 6.574329 7.303624 38 H 6.770152 10.822076 12.673486 7.979728 8.812393 39 H 7.122453 9.755176 9.735932 5.795220 7.480188 40 H 4.926383 7.377045 7.952743 3.622181 5.632497 41 H 6.561039 4.513747 2.589579 2.251079 3.782800 42 H 8.877449 4.504732 2.597744 5.994052 6.125558 43 H 7.374031 2.555509 4.510054 5.769469 5.444458 44 H 4.150928 2.316399 6.159083 3.361913 2.072229 45 H 3.497181 3.845946 6.772779 2.721317 2.044502 46 H 4.208560 4.651742 5.471371 2.630551 5.189754 47 H 3.463571 4.388965 6.572917 3.945720 5.962608 48 H 4.611336 3.467616 4.882062 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452109 6.445455 0.000000 9 N 9.194060 11.289195 7.632529 0.000000 10 C 1.321798 1.358184 5.749128 9.975044 0.000000 11 C 2.203554 1.322366 5.676356 11.356404 2.087228 12 C 2.434861 3.603311 3.376455 10.049230 3.473816 13 C 3.298088 4.422530 2.970542 10.011832 4.295820 14 C 4.612014 5.903611 2.477602 10.051376 5.733515 15 C 5.743591 6.945538 3.172206 10.364955 6.792520 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038064 8.044178 2.306734 7.760541 7.353777 18 C 5.252272 7.378216 1.378668 6.862485 6.559763 19 C 8.260711 10.412932 6.486681 1.163207 9.126226 20 C 5.642871 7.882507 2.462903 5.393135 6.868942 21 C 6.554748 8.806566 3.732659 4.832391 7.735571 22 C 7.280039 9.531835 4.877857 3.510297 8.354283 23 C 7.206583 9.422233 5.089873 2.592218 8.190272 24 C 6.384985 8.561696 4.252117 3.510859 7.372408 25 C 5.551866 7.754291 2.871212 4.833520 6.671741 26 C 4.023917 4.382674 4.427092 11.345553 4.659758 27 C 4.398079 4.502539 5.182015 11.509317 4.788080 28 C 5.483868 5.080342 6.531502 12.822273 5.635631 29 C 6.176473 5.530729 7.208145 13.915480 6.306680 30 C 5.916763 5.429109 6.690577 13.790394 6.209233 31 C 4.909448 4.874155 5.366031 12.572104 5.435023 32 H 2.101052 2.151162 6.370070 9.682552 1.081941 33 H 3.232416 2.149299 6.169745 12.299350 3.147101 34 H 3.261641 5.056508 1.907528 8.163358 4.409256 35 H 5.086753 6.131431 3.322087 10.947835 6.144543 36 H 6.908175 8.932341 3.350784 7.717408 8.207320 37 H 6.921477 9.124519 4.073546 5.635895 8.124812 38 H 8.109808 10.340677 5.835958 3.493170 9.151542 39 H 6.645488 8.712842 4.891961 3.494529 7.514763 40 H 5.142437 7.241764 2.525466 5.647407 6.240637 41 H 4.189417 4.576450 4.923845 10.699612 4.596017 42 H 7.124385 6.257630 8.281162 14.916464 7.132410 43 H 6.713677 6.095000 7.452702 14.704881 6.976499 44 H 3.262705 3.955250 4.086056 10.978988 4.118074 45 H 2.525007 4.187244 2.767008 9.223776 3.752447 46 H 5.647719 6.984983 2.990159 9.638255 6.683348 47 H 6.642695 7.932479 3.470413 10.546368 7.752711 48 H 6.086797 6.954801 4.179247 11.326966 6.993735 11 12 13 14 15 11 C 0.000000 12 C 2.523879 0.000000 13 C 3.392783 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900997 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214494 4.789564 4.817748 3.915583 4.672554 18 C 6.680886 4.387790 4.270168 3.670775 4.346704 19 C 10.393929 8.972061 8.928114 8.919972 9.263386 20 C 7.399987 5.369007 5.282848 4.933551 5.478301 21 C 8.386634 6.411892 6.528380 6.146315 6.769075 22 C 9.268723 7.492014 7.594976 7.344615 7.885199 23 C 9.275046 7.683407 7.629075 7.543388 7.934278 24 C 8.392701 6.839682 6.597963 6.599050 6.872940 25 C 7.414248 5.641178 5.342740 5.237073 5.562511 26 C 3.319157 2.518453 1.525002 2.538018 2.997948 27 C 3.751894 3.587976 2.534604 3.622778 3.664326 28 C 4.416125 4.729768 3.809702 4.770120 4.655322 29 C 4.715266 5.090069 4.354538 5.125933 5.093478 30 C 4.372318 4.400175 3.851719 4.424446 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220264 6.637589 7.643311 33 H 1.081055 2.858751 3.601234 4.874320 5.925272 34 H 4.413544 2.665744 1.923669 2.470586 3.066013 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131670 5.747488 5.877041 4.951740 5.671675 37 H 8.625555 6.564927 6.820721 6.312901 7.046794 38 H 10.103853 8.352781 8.556534 8.275336 8.863583 39 H 8.645530 7.296844 6.939096 7.074748 7.214823 40 H 6.868789 5.155099 4.627086 4.613639 4.791245 41 H 4.046701 3.828658 2.726203 3.862672 3.817608 42 H 5.547962 6.138367 5.438428 6.176510 6.056793 43 H 5.013810 5.081043 4.701132 5.099704 5.346585 44 H 2.717334 1.091099 2.189648 2.811386 4.223509 45 H 3.299566 1.091280 2.177376 2.732847 4.178949 46 H 6.091042 4.227281 2.788534 2.170420 1.092464 47 H 6.849698 4.710597 3.515007 2.171285 1.092981 48 H 5.882891 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699282 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028544 2.502848 3.717706 1.403228 22 C 5.979266 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764113 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236187 6.550397 10.519814 7.365667 28 C 6.126852 8.529533 7.903410 11.853924 8.745428 29 C 6.579276 8.992561 8.553449 12.907453 9.546681 30 C 5.875431 8.224404 7.967954 12.731050 9.097490 31 C 4.534317 6.862769 6.616152 11.491816 7.770047 32 H 6.777139 7.955805 7.073275 8.927370 7.172771 33 H 5.731594 7.623523 7.225564 11.306786 8.092714 34 H 2.423631 4.173432 3.158320 7.100099 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216019 6.607628 2.940729 37 H 4.829019 2.741452 2.729871 4.583060 2.163392 38 H 6.866427 5.069176 4.648109 2.675454 3.408065 39 H 6.187450 5.883544 4.634032 2.675957 3.408612 40 H 3.784441 4.035261 2.687820 4.592466 2.152603 41 H 4.888077 7.130897 6.269362 9.753091 6.897770 42 H 7.643366 10.059193 9.629702 13.924446 10.616715 43 H 6.521786 8.787396 8.671921 13.627367 9.876298 44 H 3.380032 5.139836 5.009020 9.885453 6.130866 45 H 2.556541 3.927160 3.540192 8.132907 4.485798 46 H 2.766994 4.796203 4.187643 8.573823 5.083994 47 H 2.690435 4.482110 4.395356 9.435817 5.582033 48 H 3.436360 5.706859 5.403215 10.241555 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036481 9.077455 9.031273 7.922561 6.712386 27 C 8.698282 9.605503 9.359301 8.137001 7.052969 28 C 10.081533 10.988730 10.717729 9.473250 8.413842 29 C 10.846831 11.853708 11.708771 10.518601 9.377761 30 C 10.332356 11.439383 11.457456 10.361839 9.131771 31 C 8.978990 10.110015 10.189889 9.146946 7.885047 32 H 7.948456 8.400362 8.132906 7.369512 6.859030 33 H 9.105694 10.072797 10.137518 9.239040 8.180496 34 H 5.103344 5.998943 5.846432 4.729968 3.535819 35 H 6.804418 8.074367 8.403207 7.546280 6.171287 36 H 2.932190 4.252796 5.275706 5.288978 4.291945 37 H 1.085012 2.132905 3.389739 3.875432 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247793 9.040386 8.663087 7.389020 6.406313 42 H 11.923901 12.919675 12.745667 11.534791 10.415944 43 H 11.065120 12.224345 12.325168 11.275106 10.012322 44 H 7.095368 8.254100 8.567409 7.791191 6.554820 45 H 5.426156 6.526817 6.825769 6.107346 4.917482 46 H 6.440750 7.428329 7.307564 6.150641 4.920073 47 H 6.779484 7.936259 8.091763 7.127059 5.814712 48 H 7.831980 8.935014 8.935037 7.822234 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627984 5.616687 6.436701 7.198459 7.208002 33 H 3.174153 3.707423 4.121297 4.109424 3.623700 34 H 3.195862 3.611648 4.996591 5.879352 5.635700 35 H 2.766229 4.043986 5.002091 5.059847 4.106762 36 H 7.302189 8.312496 9.600775 10.033373 9.220648 37 H 8.340762 9.143980 10.514598 11.166470 10.527506 38 H 10.055779 10.629492 12.015085 12.850795 12.390361 39 H 8.144732 8.174147 9.455687 10.593219 10.578455 40 H 5.893489 6.117418 7.455294 8.467898 8.313836 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745624 3.996889 4.937642 4.995526 4.059895 45 H 3.463033 4.490934 5.717382 6.142523 5.438011 46 H 3.324184 3.653432 4.731986 5.436511 5.219836 47 H 4.007344 4.726428 5.637061 5.957004 5.402465 48 H 2.666407 3.192194 3.926363 4.232193 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472057 0.000000 33 H 3.117164 4.163172 0.000000 34 H 4.434974 5.040314 4.990435 0.000000 35 H 2.835358 7.123707 4.775682 3.474752 0.000000 36 H 7.860925 8.760481 8.544702 5.216189 5.207826 37 H 9.150420 8.403829 9.278509 5.631692 6.818151 38 H 11.044761 9.155419 10.910928 7.022428 8.942673 39 H 9.441219 7.423485 9.517785 5.019203 8.084083 40 H 7.126846 6.494723 7.597346 2.752223 5.630484 41 H 3.369651 5.280841 4.269606 3.172573 4.523807 42 H 3.390748 7.979715 4.876509 6.933496 6.066638 43 H 2.136503 7.996126 4.120421 6.556915 4.579109 44 H 2.813040 5.156231 2.674052 3.644860 2.556627 45 H 4.109387 4.602895 3.785356 2.558480 3.022901 46 H 4.246920 7.426669 6.270239 2.646018 3.063027 47 H 4.426127 8.601575 6.839895 3.874281 2.512201 48 H 3.062285 7.887495 5.749371 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312216 0.000000 38 H 4.712216 2.456519 0.000000 39 H 6.302915 4.960174 4.306913 0.000000 40 H 4.764150 4.301287 4.959125 2.472274 0.000000 41 H 8.207929 8.804210 10.086100 7.324558 5.426000 42 H 11.096124 12.249521 13.922144 11.567800 9.485740 43 H 9.734639 11.177311 13.144233 11.543737 9.235792 44 H 6.030745 7.107326 9.061392 8.306303 6.113498 45 H 4.832544 5.528723 7.345107 6.678566 4.606648 46 H 5.807123 6.876369 8.453256 6.377335 4.041523 47 H 5.372218 6.965022 8.864980 7.545733 5.158396 48 H 6.703003 8.111955 9.924056 8.087245 5.702679 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482148 5.995940 4.538485 0.000000 45 H 4.566545 7.201886 6.089707 1.771813 0.000000 46 H 3.494518 6.390633 6.054385 4.766715 4.410453 47 H 4.896112 6.870052 5.981433 4.905123 4.824663 48 H 3.557313 5.128274 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293475 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695113792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000028 -0.000009 0.000015 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 2249. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2249. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3137 1508. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000093 0.000000723 0.000000265 2 9 0.000000323 0.000001080 0.000000669 3 9 -0.000000440 0.000000361 -0.000000134 4 8 -0.000000155 -0.000000046 -0.000000243 5 7 0.000000752 0.000000028 0.000000247 6 7 0.000000863 -0.000000661 0.000000274 7 7 0.000000842 -0.000000466 0.000000246 8 7 -0.000000369 0.000000076 -0.000000037 9 7 -0.000000443 -0.000002043 -0.000001165 10 6 0.000000866 -0.000000932 0.000000338 11 6 0.000000899 -0.000000081 0.000000528 12 6 0.000000503 0.000000040 0.000000357 13 6 0.000000126 0.000000472 0.000000120 14 6 -0.000000195 0.000000588 0.000000201 15 6 -0.000000591 0.000000799 -0.000000010 16 6 0.000000026 0.000000453 0.000000049 17 6 0.000000055 0.000000292 0.000000048 18 6 -0.000000062 -0.000000145 0.000000030 19 6 -0.000000234 -0.000001787 -0.000000859 20 6 -0.000000206 -0.000000467 -0.000000266 21 6 -0.000000032 -0.000000617 -0.000000474 22 6 -0.000000078 -0.000001035 -0.000000549 23 6 -0.000000428 -0.000001239 -0.000000758 24 6 -0.000000512 -0.000001113 -0.000000882 25 6 -0.000000434 -0.000000748 -0.000000490 26 6 -0.000000004 0.000000520 0.000000237 27 6 -0.000000195 0.000000351 0.000000003 28 6 -0.000000265 0.000000494 0.000000178 29 6 -0.000000093 0.000000934 0.000000283 30 6 0.000000093 0.000001099 0.000000491 31 6 0.000000094 0.000000912 0.000000533 32 1 0.000001047 -0.000001105 0.000000125 33 1 0.000000946 0.000000177 0.000000678 34 1 -0.000000202 -0.000000177 -0.000000033 35 1 -0.000000044 0.000000960 0.000000370 36 1 0.000000055 0.000000243 0.000000166 37 1 0.000000122 -0.000000439 -0.000000128 38 1 0.000000033 -0.000001177 -0.000000487 39 1 -0.000000610 -0.000001347 -0.000000927 40 1 -0.000000530 -0.000000614 -0.000000582 41 1 -0.000000343 0.000000076 -0.000000191 42 1 -0.000000145 0.000001042 0.000000367 43 1 0.000000187 0.000001390 0.000000729 44 1 0.000000637 0.000000476 0.000000527 45 1 0.000000519 0.000000080 0.000000387 46 1 -0.000000807 0.000000551 -0.000000249 47 1 -0.000000800 0.000001021 -0.000000019 48 1 -0.000000679 0.000001002 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 RMS 0.000000608 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 0.000000043 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=-2.33D-11 R=-4.48D-01 Trust test=-4.48D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00194 0.00261 0.00304 0.00400 0.00482 Eigenvalues --- 0.00809 0.00952 0.01218 0.01444 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02074 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02186 Eigenvalues --- 0.02194 0.02202 0.02210 0.02229 0.02234 Eigenvalues --- 0.02253 0.02257 0.02271 0.02302 0.02402 Eigenvalues --- 0.02486 0.02515 0.03094 0.04623 0.04647 Eigenvalues --- 0.04878 0.05112 0.05456 0.05538 0.05582 Eigenvalues --- 0.05723 0.06049 0.06601 0.06699 0.07148 Eigenvalues --- 0.07402 0.08488 0.08574 0.09892 0.12621 Eigenvalues --- 0.15031 0.15550 0.15828 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16016 Eigenvalues --- 0.16019 0.16111 0.16199 0.16902 0.18498 Eigenvalues --- 0.18980 0.19239 0.20763 0.22016 0.22123 Eigenvalues --- 0.22377 0.22977 0.23050 0.23357 0.23858 Eigenvalues --- 0.23968 0.24576 0.24785 0.24848 0.24978 Eigenvalues --- 0.25078 0.25125 0.25811 0.26203 0.26585 Eigenvalues --- 0.27455 0.29316 0.29427 0.29472 0.31111 Eigenvalues --- 0.32532 0.33520 0.34411 0.34470 0.34520 Eigenvalues --- 0.34581 0.34692 0.34798 0.35318 0.35372 Eigenvalues --- 0.35416 0.35443 0.35480 0.35491 0.35624 Eigenvalues --- 0.35697 0.35965 0.36070 0.36332 0.37167 Eigenvalues --- 0.39628 0.40396 0.41078 0.41878 0.42341 Eigenvalues --- 0.42872 0.44322 0.45360 0.45743 0.46526 Eigenvalues --- 0.46761 0.46828 0.47510 0.47545 0.47849 Eigenvalues --- 0.48001 0.48586 0.49116 0.50819 0.51413 Eigenvalues --- 0.52331 0.53749 0.54115 0.56078 0.59228 Eigenvalues --- 0.63733 0.67414 1.26104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.83360257D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94045379D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 -0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.095305D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979390 6.699118 2 9 0 -1.993586 10.817058 2.790058 3 9 0 2.391080 9.345647 -0.041700 4 8 0 1.083797 8.428312 4.480285 5 7 0 1.110953 11.214350 5.090829 6 7 0 2.125215 10.941052 5.939610 7 7 0 2.681777 12.650529 4.565858 8 7 0 -0.489283 7.380108 6.492277 9 7 0 3.766232 4.199923 11.972470 10 6 0 3.039711 11.827074 5.584911 11 6 0 1.460311 12.231185 4.281565 12 6 0 -0.109733 10.439017 5.114066 13 6 0 -0.053226 9.196319 4.182439 14 6 0 -1.352498 8.344418 4.379583 15 6 0 -1.369603 7.119273 3.455853 16 6 0 -1.475247 7.895611 5.810157 17 6 0 -2.183635 7.277656 8.054228 18 6 0 -0.864001 7.030442 7.772138 19 6 0 2.981161 4.681981 11.262305 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110537 6.363061 10.063674 22 6 0 0.820059 5.787232 10.912891 23 6 0 2.016352 5.273840 10.389999 24 6 0 2.265932 5.345783 9.012362 25 6 0 1.325522 5.921019 8.171986 26 6 0 0.071675 9.646019 2.730612 27 6 0 1.188209 9.284997 1.974455 28 6 0 1.302799 9.709726 0.659451 29 6 0 0.338854 10.493383 0.044094 30 6 0 -0.779690 10.860659 0.785680 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997086 11.884014 6.085699 33 1 0 0.802712 12.631584 3.522669 34 1 0 0.898810 7.980884 5.329979 35 1 0 -2.210899 8.979279 4.143883 36 1 0 -2.733830 7.070000 8.960797 37 1 0 -1.020620 6.776502 10.485655 38 1 0 0.630896 5.740005 11.979865 39 1 0 3.190898 4.948749 8.607952 40 1 0 1.514028 5.969858 7.105426 41 1 0 1.960923 8.672308 2.421530 42 1 0 0.461933 10.806430 -0.986571 43 1 0 -1.566284 11.471867 0.357105 44 1 0 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6.346257 9.526209 4.977268 5.927361 18 C 2.543235 6.358894 8.775636 4.072377 5.347424 19 C 8.188894 11.583015 12.242487 7.976890 9.179141 20 C 3.982879 7.642660 9.472172 4.749098 6.060094 21 C 4.699298 8.734384 10.829243 6.071732 7.053810 22 C 6.073852 9.959727 11.624693 6.958684 7.964587 23 C 6.764698 10.225750 11.204480 6.763510 8.011904 24 C 6.297186 9.316405 9.899021 5.607062 7.152096 25 C 4.981851 7.997051 8.962596 4.469184 6.128533 26 C 5.267916 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650283 3.666082 28 C 7.595377 4.078214 1.344813 4.035933 4.683781 29 C 7.843982 3.617370 2.352932 4.949672 5.156110 30 C 6.931673 2.343710 3.610207 4.799896 4.715287 31 C 5.611304 1.354449 4.068829 3.688062 3.682868 32 H 8.006220 6.920101 6.824044 4.796507 3.125377 33 H 6.777310 3.412991 5.101472 4.320131 2.136046 34 H 4.099658 4.781322 5.739720 0.977953 3.249230 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257163 10.606047 6.041049 6.850887 37 H 4.423487 8.746140 11.360695 6.574307 7.303577 38 H 6.770154 10.822057 12.673474 7.979713 8.812363 39 H 7.122451 9.755195 9.735960 5.795246 7.480246 40 H 4.926379 7.377066 7.952772 3.622217 5.632563 41 H 6.561040 4.513747 2.589579 2.251080 3.782801 42 H 8.877446 4.504732 2.597744 5.994053 6.125554 43 H 7.374025 2.555508 4.510054 5.769469 5.444452 44 H 4.150912 2.316398 6.159085 3.361913 2.072228 45 H 3.497174 3.845948 6.772778 2.721316 2.044502 46 H 4.208565 4.651744 5.471376 2.630549 5.189757 47 H 3.463580 4.388965 6.572919 3.945718 5.962609 48 H 4.611341 3.467619 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452119 6.445467 0.000000 9 N 9.194083 11.289228 7.632528 0.000000 10 C 1.321798 1.358184 5.749140 9.975077 0.000000 11 C 2.203554 1.322365 5.676364 11.356427 2.087228 12 C 2.434862 3.603310 3.376455 10.049234 3.473816 13 C 3.298083 4.422535 2.970542 10.011834 4.295819 14 C 4.612015 5.903614 2.477601 10.051376 5.733516 15 C 5.743587 6.945544 3.172203 10.364949 6.792520 16 C 4.717499 6.437264 1.305051 8.894117 5.990992 17 C 6.038069 8.044174 2.306734 7.760539 7.353780 18 C 5.252280 7.378222 1.378667 6.862484 6.559772 19 C 8.260732 10.412962 6.486681 1.163207 9.126257 20 C 5.642883 7.882519 2.462903 5.393134 6.868958 21 C 6.554731 8.806546 3.732655 4.832391 7.735556 22 C 7.280029 9.531824 4.877854 3.510297 8.354275 23 C 7.206601 9.422258 5.089872 2.592218 8.190299 24 C 6.385033 8.561754 4.252119 3.510859 7.372468 25 C 5.551914 7.754347 2.871215 4.833520 6.671798 26 C 4.023905 4.382675 4.427093 11.345556 4.659750 27 C 4.398063 4.502546 5.182017 11.509322 4.788070 28 C 5.483850 5.080346 6.531503 12.822278 5.635617 29 C 6.176456 5.530725 7.208145 13.915485 6.306665 30 C 5.916750 5.429100 6.690577 13.790397 6.209219 31 C 4.909437 4.874148 5.366030 12.572106 5.435012 32 H 2.101052 2.151162 6.370085 9.682594 1.081941 33 H 3.232416 2.149299 6.169751 12.299370 3.147101 34 H 3.261643 5.056524 1.907529 8.163361 4.409266 35 H 5.086754 6.131428 3.322087 10.947835 6.144543 36 H 6.908179 8.932334 3.350784 7.717404 8.207322 37 H 6.921436 9.124468 4.073539 5.635896 8.124768 38 H 8.109782 10.340646 5.835954 3.493170 9.151516 39 H 6.645558 8.712930 4.891965 3.494528 7.514851 40 H 5.142514 7.241851 2.525473 5.647407 6.240725 41 H 4.189401 4.576463 4.923848 10.699618 4.596011 42 H 7.124367 6.257625 8.281163 14.916469 7.132393 43 H 6.713665 6.094987 7.452701 14.704883 6.976484 44 H 3.262708 3.955246 4.086051 10.978989 4.118073 45 H 2.525013 4.187243 2.767008 9.223777 3.752450 46 H 5.647715 6.984994 2.990156 9.638248 6.683351 47 H 6.642694 7.932483 3.470410 10.546361 7.752713 48 H 6.086790 6.954805 4.179245 11.326960 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901004 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969526 2.522588 1.504339 2.481252 17 C 7.214484 4.789555 4.817746 3.915583 4.672557 18 C 6.680887 4.387784 4.270167 3.670775 4.346705 19 C 10.393949 8.972063 8.928116 8.919971 9.263381 20 C 7.399993 5.369003 5.282847 4.933551 5.478300 21 C 8.386610 6.411867 6.528367 6.146311 6.769078 22 C 9.268707 7.491995 7.594965 7.344612 7.885200 23 C 9.275062 7.683407 7.629076 7.543387 7.934273 24 C 8.392748 6.839702 6.597976 6.599052 6.872931 25 C 7.414293 5.641200 5.342755 5.237076 5.562501 26 C 3.319164 2.518453 1.525002 2.538019 2.997949 27 C 3.751909 3.587976 2.534604 3.622778 3.664328 28 C 4.416138 4.729767 3.809702 4.770120 4.655324 29 C 4.715272 5.090069 4.354538 5.125933 5.093480 30 C 4.372317 4.400175 3.851719 4.424445 4.634197 31 C 3.676387 3.114031 2.564716 3.127938 3.614973 32 H 3.132196 4.460723 5.220261 6.637591 7.643311 33 H 1.081055 2.858750 3.601246 4.874323 5.925284 34 H 4.413560 2.665744 1.923670 2.470586 3.066010 35 H 4.906285 2.736236 2.168904 1.093369 2.154248 36 H 8.131658 5.747478 5.877039 4.951741 5.671680 37 H 8.625503 6.564884 6.820696 6.312892 7.046800 38 H 10.103819 8.352751 8.556518 8.275331 8.863587 39 H 8.645602 7.296880 6.939119 7.074752 7.214810 40 H 6.868863 5.155143 4.627115 4.613645 4.791228 41 H 4.046720 3.828658 2.726203 3.862673 3.817610 42 H 5.547967 6.138368 5.438428 6.176509 6.056795 43 H 5.013804 5.081043 4.701132 5.099703 5.346587 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178949 46 H 6.091054 4.227280 2.788534 2.170420 1.092464 47 H 6.849703 4.710597 3.515007 2.171285 1.092981 48 H 5.882898 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424894 23 C 6.327708 5.206821 4.270278 1.429011 2.800917 24 C 5.545463 4.944573 3.764667 2.452433 2.425319 25 C 4.161917 3.764109 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756190 10.290606 6.763102 27 C 4.872063 7.236187 6.550398 10.519819 7.365669 28 C 6.126853 8.529532 7.903411 11.853928 8.745430 29 C 6.579276 8.992559 8.553449 12.907457 9.546682 30 C 5.875429 8.224401 7.967952 12.731053 9.097489 31 C 4.534315 6.862765 6.616149 11.491818 7.770046 32 H 6.777146 7.955813 7.073289 8.927409 7.172793 33 H 5.731591 7.623507 7.225560 11.306803 8.092717 34 H 2.423631 4.173432 3.158320 7.100101 3.772272 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829013 2.741458 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187453 5.883539 4.634031 2.675956 3.408612 40 H 3.784444 4.035254 2.687819 4.592466 2.152602 41 H 4.888079 7.130899 6.269365 9.753097 6.897773 42 H 7.643365 10.059191 9.629702 13.924450 10.616716 43 H 6.521784 8.787391 8.671918 13.627369 9.876297 44 H 3.380024 5.139821 5.009010 9.885453 6.130859 45 H 2.556540 3.927151 3.540185 8.132907 4.485793 46 H 2.766994 4.796207 4.187643 8.573817 5.083992 47 H 2.690436 4.482117 4.395358 9.435811 5.582032 48 H 3.436360 5.706862 5.403215 10.241550 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036468 9.077445 9.031275 7.922574 6.712400 27 C 8.698272 9.605495 9.359304 8.137016 7.052985 28 C 10.081523 10.988723 10.717733 9.473265 8.413857 29 C 10.846820 11.853699 11.708774 10.518615 9.377775 30 C 10.332344 11.439373 11.457457 10.361851 9.131783 31 C 8.978977 10.110004 10.189890 9.146958 7.885060 32 H 7.948446 8.400360 8.132940 7.369581 6.859094 33 H 9.105667 10.072778 10.137531 9.239082 8.180536 34 H 5.103333 5.998935 5.846433 4.729981 3.535835 35 H 6.804413 8.074363 8.403206 7.546283 6.171291 36 H 2.932195 4.252799 5.275702 5.288970 4.291936 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875421 3.411257 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247785 9.040379 8.663092 7.389037 6.406331 42 H 11.923890 12.919667 12.745669 11.534805 10.415958 43 H 11.065107 12.224334 12.325168 11.275117 10.012333 44 H 7.095340 8.254078 8.567406 7.791207 6.554837 45 H 5.426129 6.526796 6.825767 6.107364 4.917503 46 H 6.440753 7.428330 7.307558 6.150629 4.920061 47 H 6.779494 7.936265 8.091759 7.127043 5.814696 48 H 7.831981 8.935014 8.935033 7.822226 6.540011 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627973 5.616672 6.436682 7.198438 7.207984 33 H 3.174172 3.707454 4.121329 4.109447 3.623710 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766228 4.043985 5.002089 5.059844 4.106760 36 H 7.302187 8.312495 9.600775 10.033371 9.220645 37 H 8.340739 9.143959 10.514578 11.166448 10.527482 38 H 10.055763 10.629478 12.015071 12.850780 12.390344 39 H 8.144755 8.174173 9.455712 10.593243 10.578478 40 H 5.893517 6.117448 7.455322 8.467923 8.313859 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995528 4.059897 45 H 3.463033 4.490934 5.717381 6.142524 5.438012 46 H 3.324187 3.653436 4.731990 5.436515 5.219839 47 H 4.007345 4.726429 5.637063 5.957005 5.402466 48 H 2.666408 3.192195 3.926364 4.232195 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472044 0.000000 33 H 3.117171 4.163172 0.000000 34 H 4.434974 5.040323 4.990453 0.000000 35 H 2.835356 7.123707 4.775677 3.474752 0.000000 36 H 7.860921 8.760489 8.544682 5.216188 5.207827 37 H 9.150395 8.403789 9.278454 5.631673 6.818141 38 H 11.044744 9.155397 10.910892 7.022415 8.942668 39 H 9.441240 7.423585 9.517852 5.019225 8.084089 40 H 7.126870 6.494818 7.597415 2.752259 5.630491 41 H 3.369651 5.280828 4.269640 3.172575 4.523807 42 H 3.390748 7.979692 4.876531 6.933496 6.066636 43 H 2.136503 7.996107 4.120422 6.556915 4.579106 44 H 2.813041 5.156232 2.674041 3.644859 2.556624 45 H 4.109388 4.602899 3.785351 2.558479 3.022905 46 H 4.246923 7.426669 6.270257 2.646014 3.063027 47 H 4.426128 8.601577 6.839902 3.874279 2.512201 48 H 3.062288 7.887489 5.749385 3.741838 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312233 0.000000 38 H 4.712222 2.456521 0.000000 39 H 6.302905 4.960175 4.306913 0.000000 40 H 4.764139 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804192 10.086088 7.324586 5.426033 42 H 11.096122 12.249499 13.922129 11.567824 9.485765 43 H 9.734635 11.177286 13.144215 11.543758 9.235814 44 H 6.030730 7.107279 9.061360 8.306334 6.113534 45 H 4.832535 5.528675 7.345074 6.678598 4.606690 46 H 5.807127 6.876376 8.453260 6.377318 4.041501 47 H 5.372226 6.965040 8.864993 7.545710 5.158367 48 H 6.703007 8.111958 9.924058 8.087234 5.702666 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995943 4.538486 0.000000 45 H 4.566544 7.201887 6.089708 1.771813 0.000000 46 H 3.494522 6.390637 6.054389 4.766712 4.410452 47 H 4.896113 6.870053 5.981434 4.905119 4.824664 48 H 3.557313 5.128276 4.538819 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692471081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000019 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 3.77D-15 for 3290. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3290. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2213 1157. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000059 0.000000678 0.000000380 2 9 0.000000317 0.000001099 0.000000657 3 9 -0.000000423 0.000000342 -0.000000119 4 8 -0.000000096 -0.000000049 -0.000000142 5 7 0.000000634 -0.000000315 0.000000459 6 7 0.000000652 -0.000000478 0.000000135 7 7 0.000001261 -0.000000523 0.000000494 8 7 -0.000000140 0.000000087 -0.000000216 9 7 -0.000000429 -0.000002039 -0.000001161 10 6 0.000000941 -0.000000697 0.000000139 11 6 0.000000856 -0.000000177 0.000000527 12 6 0.000000542 0.000000239 0.000000355 13 6 -0.000000021 0.000000329 0.000000170 14 6 -0.000000187 0.000000627 0.000000166 15 6 -0.000000665 0.000000838 -0.000000015 16 6 -0.000000171 0.000000426 0.000000148 17 6 -0.000000133 0.000000301 0.000000093 18 6 -0.000000179 -0.000000032 -0.000000105 19 6 -0.000000423 -0.000001673 -0.000001009 20 6 -0.000000167 -0.000000492 -0.000000360 21 6 -0.000000070 -0.000000668 -0.000000233 22 6 -0.000000075 -0.000001081 -0.000000527 23 6 -0.000000242 -0.000001337 -0.000000715 24 6 -0.000000441 -0.000001135 -0.000000689 25 6 -0.000000367 -0.000000709 -0.000000598 26 6 -0.000000014 0.000000528 0.000000215 27 6 -0.000000216 0.000000336 0.000000041 28 6 -0.000000291 0.000000568 0.000000052 29 6 -0.000000090 0.000000892 0.000000342 30 6 0.000000081 0.000001086 0.000000565 31 6 0.000000118 0.000000919 0.000000430 32 1 0.000000984 -0.000001133 0.000000101 33 1 0.000000876 0.000000227 0.000000580 34 1 -0.000000163 -0.000000152 -0.000000120 35 1 -0.000000023 0.000000935 0.000000396 36 1 0.000000009 0.000000278 0.000000108 37 1 0.000000124 -0.000000487 -0.000000124 38 1 0.000000001 -0.000001182 -0.000000509 39 1 -0.000000612 -0.000001309 -0.000000958 40 1 -0.000000500 -0.000000600 -0.000000570 41 1 -0.000000324 0.000000047 -0.000000158 42 1 -0.000000148 0.000001046 0.000000372 43 1 0.000000206 0.000001387 0.000000723 44 1 0.000000643 0.000000457 0.000000615 45 1 0.000000529 0.000000046 0.000000316 46 1 -0.000000775 0.000000534 -0.000000236 47 1 -0.000000772 0.000001031 -0.000000026 48 1 -0.000000677 0.000000983 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000605 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 0.000000035 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= 1.91D-11 DEPred=-1.10D-11 R=-1.74D+00 Trust test=-1.74D+00 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00195 0.00253 0.00307 0.00402 0.00506 Eigenvalues --- 0.00804 0.00950 0.01209 0.01448 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02166 0.02178 0.02186 Eigenvalues --- 0.02194 0.02202 0.02210 0.02229 0.02234 Eigenvalues --- 0.02253 0.02257 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02516 0.03092 0.04615 0.04649 Eigenvalues --- 0.04854 0.05115 0.05464 0.05542 0.05581 Eigenvalues --- 0.05751 0.06036 0.06573 0.06699 0.07152 Eigenvalues --- 0.07411 0.08486 0.08569 0.09883 0.12627 Eigenvalues --- 0.15074 0.15540 0.15823 0.15906 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16113 0.16203 0.16915 0.18486 Eigenvalues --- 0.18942 0.19238 0.20780 0.22009 0.22085 Eigenvalues --- 0.22349 0.22978 0.23023 0.23369 0.23864 Eigenvalues --- 0.23969 0.24575 0.24785 0.24847 0.24979 Eigenvalues --- 0.25076 0.25127 0.25813 0.26200 0.26596 Eigenvalues --- 0.27457 0.29321 0.29437 0.29479 0.31115 Eigenvalues --- 0.32535 0.33531 0.34381 0.34467 0.34519 Eigenvalues --- 0.34571 0.34693 0.34797 0.35314 0.35361 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35612 Eigenvalues --- 0.35692 0.35966 0.36073 0.36331 0.37173 Eigenvalues --- 0.39624 0.40404 0.41038 0.41861 0.42342 Eigenvalues --- 0.42868 0.44322 0.45359 0.45713 0.46530 Eigenvalues --- 0.46758 0.46828 0.47516 0.47523 0.47843 Eigenvalues --- 0.47999 0.48597 0.49116 0.50833 0.51363 Eigenvalues --- 0.52293 0.53740 0.54105 0.56099 0.59223 Eigenvalues --- 0.63776 0.67376 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.16082168D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95140913D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 -0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 -0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 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0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000023 0.000004 NO Predicted change in Energy=-9.553809D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979386 6.699119 2 9 0 -1.993587 10.817064 2.790058 3 9 0 2.391071 9.345636 -0.041704 4 8 0 1.083792 8.428312 4.480284 5 7 0 1.110960 11.214344 5.090830 6 7 0 2.125211 10.941048 5.939624 7 7 0 2.681803 12.650502 4.565855 8 7 0 -0.489285 7.380114 6.492279 9 7 0 3.766242 4.199941 11.972469 10 6 0 3.039720 11.827056 5.584922 11 6 0 1.460336 12.231165 4.281556 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053230 9.196322 4.182438 14 6 0 -1.352503 8.344424 4.379586 15 6 0 -1.369615 7.119280 3.455854 16 6 0 -1.475251 7.895616 5.810159 17 6 0 -2.183639 7.277650 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981169 4.681996 11.262304 20 6 0 0.123672 6.433772 8.681939 21 6 0 -0.110554 6.363027 10.063670 22 6 0 0.820045 5.787202 10.912886 23 6 0 2.016357 5.273850 10.389998 24 6 0 2.265953 5.345828 9.012366 25 6 0 1.325539 5.921059 8.171990 26 6 0 0.071670 9.646019 2.730611 27 6 0 1.188202 9.284993 1.974453 28 6 0 1.302792 9.709720 0.659449 29 6 0 0.338849 10.493379 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883994 6.085718 33 1 0 0.802748 12.631561 3.522648 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210903 8.979287 4.143889 36 1 0 -2.733835 7.069992 8.960795 37 1 0 -1.020652 6.776436 10.485648 38 1 0 0.630868 5.739947 11.979857 39 1 0 3.190934 4.948824 8.607960 40 1 0 1.514059 5.969925 7.105434 41 1 0 1.960915 8.672302 2.421528 42 1 0 0.461928 10.806425 -0.986573 43 1 0 -1.566286 11.471870 0.357104 44 1 0 -0.941648 11.087925 4.835971 45 1 0 -0.251925 10.115143 6.146428 46 1 0 -0.489831 6.497034 3.635493 47 1 0 -2.264920 6.519246 3.637495 48 1 0 -1.371372 7.427253 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927244 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639108 4.246559 4.795710 0.000000 5 N 5.446914 3.884533 5.610138 2.852275 0.000000 6 N 5.938296 5.186486 6.196152 3.086757 1.350499 7 N 7.632947 5.326746 5.677699 4.515290 2.192189 8 N 2.556056 5.270862 7.406258 2.760691 4.384765 9 N 9.349248 12.699552 13.141903 9.011520 10.178867 10 C 7.218612 5.845129 6.183616 4.073983 2.083185 11 C 6.596213 4.019184 5.280447 3.826613 1.345701 12 C 4.088700 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715550 3.808705 5.597529 2.963482 5.059244 16 C 1.737248 4.233739 7.162074 2.932752 4.268475 17 C 1.714648 6.346263 9.526208 4.977269 5.927366 18 C 2.543235 6.358898 8.775635 4.072377 5.347423 19 C 8.188895 11.583014 12.242481 7.976887 9.179126 20 C 3.982879 7.642663 9.472169 4.749097 6.060088 21 C 4.699297 8.734397 10.829250 6.071743 7.053830 22 C 6.073851 9.959738 11.624699 6.958692 7.964600 23 C 6.764699 10.225750 11.204475 6.763507 8.011891 24 C 6.297188 9.316396 9.899005 5.607048 7.152059 25 C 4.981853 7.997041 8.962581 4.469167 6.128496 26 C 5.267919 2.374904 3.627062 2.359779 3.018344 27 C 6.424960 3.624395 2.348501 2.650282 3.666083 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931677 2.343710 3.610208 4.799895 4.715292 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920111 6.824064 4.796505 3.125377 33 H 6.777330 3.413002 5.101438 4.320110 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249223 35 H 2.845766 2.292925 6.231497 3.357343 4.114238 36 H 2.448639 7.257169 10.606046 6.041050 6.850893 37 H 4.423486 8.746164 11.360712 6.574327 7.303620 38 H 6.770153 10.822074 12.673485 7.979727 8.812390 39 H 7.122453 9.755177 9.735934 5.795221 7.480189 40 H 4.926383 7.377046 7.952745 3.622183 5.632500 41 H 6.561039 4.513747 2.589579 2.251079 3.782800 42 H 8.877449 4.504732 2.597744 5.994052 6.125558 43 H 7.374030 2.555508 4.510054 5.769469 5.444458 44 H 4.150929 2.316399 6.159083 3.361913 2.072229 45 H 3.497181 3.845946 6.772779 2.721318 2.044502 46 H 4.208560 4.651741 5.471372 2.630551 5.189754 47 H 3.463571 4.388965 6.572917 3.945720 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452108 6.445455 0.000000 9 N 9.194059 11.289194 7.632529 0.000000 10 C 1.321798 1.358184 5.749127 9.975042 0.000000 11 C 2.203554 1.322366 5.676355 11.356403 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733515 15 C 5.743591 6.945538 3.172206 10.364955 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038065 8.044178 2.306734 7.760541 7.353778 18 C 5.252272 7.378216 1.378668 6.862484 6.559762 19 C 8.260710 10.412931 6.486681 1.163207 9.126225 20 C 5.642870 7.882506 2.462903 5.393135 6.868941 21 C 6.554745 8.806564 3.732658 4.832391 7.735569 22 C 7.280036 9.531832 4.877857 3.510297 8.354280 23 C 7.206582 9.422232 5.089873 2.592218 8.190271 24 C 6.384986 8.561697 4.252117 3.510859 7.372409 25 C 5.551867 7.754293 2.871212 4.833520 6.671742 26 C 4.023916 4.382674 4.427092 11.345553 4.659757 27 C 4.398078 4.502539 5.182015 11.509317 4.788079 28 C 5.483867 5.080343 6.531502 12.822273 5.635630 29 C 6.176472 5.530729 7.208145 13.915480 6.306680 30 C 5.916763 5.429109 6.690577 13.790394 6.209233 31 C 4.909448 4.874155 5.366030 12.572103 5.435023 32 H 2.101052 2.151162 6.370069 9.682551 1.081941 33 H 3.232416 2.149299 6.169745 12.299349 3.147101 34 H 3.261640 5.056508 1.907528 8.163358 4.409256 35 H 5.086753 6.131431 3.322087 10.947835 6.144543 36 H 6.908175 8.932341 3.350784 7.717407 8.207321 37 H 6.921473 9.124515 4.073546 5.635895 8.124808 38 H 8.109805 10.340673 5.835958 3.493170 9.151539 39 H 6.645489 8.712844 4.891961 3.494529 7.514765 40 H 5.142440 7.241767 2.525466 5.647407 6.240640 41 H 4.189416 4.576450 4.923845 10.699612 4.596016 42 H 7.124384 6.257630 8.281162 14.916464 7.132409 43 H 6.713677 6.095000 7.452702 14.704880 6.976499 44 H 3.262705 3.955250 4.086055 10.978987 4.118074 45 H 2.525008 4.187244 2.767008 9.223775 3.752447 46 H 5.647719 6.984984 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470413 10.546368 7.752711 48 H 6.086796 6.954801 4.179248 11.326967 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214493 4.789564 4.817748 3.915583 4.672554 18 C 6.680886 4.387789 4.270168 3.670775 4.346705 19 C 10.393928 8.972060 8.928114 8.919972 9.263387 20 C 7.399986 5.369006 5.282848 4.933551 5.478302 21 C 8.386631 6.411890 6.528379 6.146315 6.769075 22 C 9.268720 7.492012 7.594975 7.344615 7.885200 23 C 9.275045 7.683406 7.629074 7.543388 7.934278 24 C 8.392702 6.839682 6.597963 6.599050 6.872941 25 C 7.414249 5.641178 5.342740 5.237074 5.562511 26 C 3.319157 2.518453 1.525002 2.538019 2.997948 27 C 3.751895 3.587976 2.534604 3.622778 3.664327 28 C 4.416126 4.729767 3.809702 4.770120 4.655322 29 C 4.715267 5.090069 4.354538 5.125933 5.093478 30 C 4.372319 4.400175 3.851719 4.424446 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601235 4.874320 5.925273 34 H 4.413545 2.665744 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131670 5.747488 5.877041 4.951741 5.671675 37 H 8.625551 6.564924 6.820719 6.312900 7.046795 38 H 10.103849 8.352778 8.556533 8.275336 8.863584 39 H 8.645532 7.296845 6.939097 7.074748 7.214823 40 H 6.868792 5.155101 4.627087 4.613640 4.791244 41 H 4.046701 3.828658 2.726203 3.862672 3.817609 42 H 5.547963 6.138367 5.438428 6.176510 6.056793 43 H 5.013810 5.081043 4.701132 5.099704 5.346585 44 H 2.717333 1.091099 2.189648 2.811386 4.223509 45 H 3.299566 1.091280 2.177376 2.732847 4.178949 46 H 6.091043 4.227281 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882891 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699282 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028544 2.502848 3.717706 1.403228 22 C 5.979266 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764113 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756190 10.290603 6.763101 27 C 4.872063 7.236187 6.550397 10.519814 7.365667 28 C 6.126852 8.529533 7.903410 11.853924 8.745428 29 C 6.579276 8.992561 8.553449 12.907453 9.546681 30 C 5.875431 8.224404 7.967954 12.731050 9.097490 31 C 4.534316 6.862769 6.616151 11.491816 7.770047 32 H 6.777139 7.955806 7.073275 8.927369 7.172771 33 H 5.731594 7.623522 7.225563 11.306785 8.092713 34 H 2.423631 4.173432 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829019 2.741452 2.729871 4.583060 2.163391 38 H 6.866427 5.069176 4.648109 2.675454 3.408065 39 H 6.187451 5.883544 4.634032 2.675957 3.408612 40 H 3.784441 4.035261 2.687820 4.592466 2.152603 41 H 4.888078 7.130897 6.269363 9.753091 6.897770 42 H 7.643366 10.059193 9.629702 13.924446 10.616715 43 H 6.521786 8.787395 8.671921 13.627367 9.876298 44 H 3.380032 5.139836 5.009019 9.885453 6.130866 45 H 2.556541 3.927160 3.540191 8.132906 4.485797 46 H 2.766994 4.796203 4.187644 8.573824 5.083995 47 H 2.690435 4.482110 4.395357 9.435817 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036480 9.077454 9.031273 7.922561 6.712386 27 C 8.698281 9.605502 9.359301 8.137002 7.052970 28 C 10.081532 10.988730 10.717729 9.473250 8.413843 29 C 10.846830 11.853707 11.708771 10.518601 9.377762 30 C 10.332355 11.439382 11.457455 10.361839 9.131771 31 C 8.978989 10.110014 10.189889 9.146947 7.885048 32 H 7.948454 8.400360 8.132905 7.369513 6.859031 33 H 9.105691 10.072794 10.137517 9.239041 8.180497 34 H 5.103343 5.998942 5.846432 4.729968 3.535819 35 H 6.804418 8.074366 8.403206 7.546280 6.171287 36 H 2.932190 4.252796 5.275706 5.288978 4.291944 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663087 7.389021 6.406314 42 H 11.923900 12.919674 12.745666 11.534792 10.415945 43 H 11.065119 12.224343 12.325167 11.275106 10.012323 44 H 7.095366 8.254098 8.567408 7.791191 6.554820 45 H 5.426154 6.526815 6.825768 6.107346 4.917482 46 H 6.440751 7.428330 7.307564 6.150641 4.920074 47 H 6.779486 7.936260 8.091764 7.127059 5.814712 48 H 7.831980 8.935015 8.935038 7.822235 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627984 5.616686 6.436700 7.198458 7.208001 33 H 3.174155 3.707425 4.121299 4.109426 3.623701 34 H 3.195862 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302190 8.312496 9.600775 10.033373 9.220648 37 H 8.340760 9.143979 10.514597 11.166469 10.527504 38 H 10.055778 10.629491 12.015083 12.850794 12.390359 39 H 8.144733 8.174148 9.455688 10.593220 10.578456 40 H 5.893491 6.117420 7.455295 8.467899 8.313837 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745624 3.996888 4.937641 4.995525 4.059895 45 H 3.463033 4.490934 5.717382 6.142523 5.438011 46 H 3.324184 3.653432 4.731986 5.436511 5.219836 47 H 4.007344 4.726428 5.637061 5.957004 5.402465 48 H 2.666407 3.192195 3.926363 4.232193 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472057 0.000000 33 H 3.117165 4.163172 0.000000 34 H 4.434974 5.040313 4.990436 0.000000 35 H 2.835358 7.123707 4.775682 3.474752 0.000000 36 H 7.860925 8.760481 8.544701 5.216189 5.207826 37 H 9.150418 8.403825 9.278505 5.631691 6.818150 38 H 11.044759 9.155416 10.910925 7.022427 8.942673 39 H 9.441220 7.423487 9.517787 5.019204 8.084083 40 H 7.126847 6.494727 7.597349 2.752225 5.630484 41 H 3.369651 5.280840 4.269607 3.172574 4.523807 42 H 3.390748 7.979714 4.876511 6.933496 6.066638 43 H 2.136503 7.996125 4.120422 6.556915 4.579109 44 H 2.813039 5.156231 2.674051 3.644860 2.556627 45 H 4.109387 4.602895 3.785356 2.558480 3.022901 46 H 4.246920 7.426668 6.270240 2.646018 3.063027 47 H 4.426127 8.601575 6.839896 3.874281 2.512202 48 H 3.062285 7.887494 5.749373 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312217 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302915 4.960174 4.306913 0.000000 40 H 4.764149 4.301287 4.959125 2.472274 0.000000 41 H 8.207929 8.804209 10.086099 7.324560 5.426002 42 H 11.096124 12.249519 13.922143 11.567801 9.485741 43 H 9.734639 11.177309 13.144231 11.543738 9.235793 44 H 6.030746 7.107322 9.061390 8.306304 6.113500 45 H 4.832544 5.528719 7.345104 6.678567 4.606650 46 H 5.807123 6.876370 8.453257 6.377336 4.041523 47 H 5.372218 6.965023 8.864982 7.545733 5.158395 48 H 6.703003 8.111955 9.924057 8.087245 5.702679 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995940 4.538484 0.000000 45 H 4.566545 7.201886 6.089707 1.771813 0.000000 46 H 3.494519 6.390633 6.054385 4.766714 4.410454 47 H 4.896112 6.870052 5.981433 4.905123 4.824663 48 H 3.557314 5.128274 4.538815 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293475 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695337826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000017 -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 2402. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 1332 709. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000037 0.000000716 0.000000289 2 9 0.000000315 0.000001086 0.000000672 3 9 -0.000000446 0.000000359 -0.000000120 4 8 -0.000000141 -0.000000051 -0.000000192 5 7 0.000000696 0.000000001 0.000000222 6 7 0.000000901 -0.000000705 0.000000347 7 7 0.000000828 -0.000000559 0.000000352 8 7 -0.000000242 0.000000056 -0.000000072 9 7 -0.000000378 -0.000002079 -0.000001107 10 6 0.000000905 -0.000000802 0.000000221 11 6 0.000000975 0.000000008 0.000000470 12 6 0.000000450 0.000000057 0.000000357 13 6 0.000000097 0.000000386 0.000000141 14 6 -0.000000182 0.000000606 0.000000202 15 6 -0.000000612 0.000000805 -0.000000023 16 6 -0.000000093 0.000000487 0.000000055 17 6 0.000000006 0.000000299 0.000000038 18 6 -0.000000125 -0.000000125 0.000000042 19 6 -0.000000528 -0.000001611 -0.000001121 20 6 -0.000000195 -0.000000468 -0.000000300 21 6 -0.000000028 -0.000000633 -0.000000371 22 6 0.000000059 -0.000001100 -0.000000583 23 6 -0.000000300 -0.000001313 -0.000000675 24 6 -0.000000507 -0.000001141 -0.000000684 25 6 -0.000000375 -0.000000770 -0.000000512 26 6 -0.000000007 0.000000529 0.000000230 27 6 -0.000000180 0.000000348 -0.000000013 28 6 -0.000000265 0.000000514 0.000000144 29 6 -0.000000094 0.000000919 0.000000307 30 6 0.000000100 0.000001098 0.000000488 31 6 0.000000087 0.000000924 0.000000508 32 1 0.000001018 -0.000001129 0.000000124 33 1 0.000000932 0.000000171 0.000000684 34 1 -0.000000203 -0.000000153 -0.000000084 35 1 -0.000000038 0.000000951 0.000000374 36 1 0.000000047 0.000000252 0.000000153 37 1 0.000000118 -0.000000429 -0.000000129 38 1 0.000000020 -0.000001153 -0.000000519 39 1 -0.000000647 -0.000001339 -0.000000947 40 1 -0.000000535 -0.000000620 -0.000000595 41 1 -0.000000338 0.000000069 -0.000000183 42 1 -0.000000147 0.000001043 0.000000371 43 1 0.000000192 0.000001388 0.000000730 44 1 0.000000639 0.000000474 0.000000545 45 1 0.000000523 0.000000065 0.000000394 46 1 -0.000000794 0.000000543 -0.000000244 47 1 -0.000000790 0.000001028 -0.000000019 48 1 -0.000000677 0.000000997 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002079 RMS 0.000000607 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 0.000000046 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= -2.18D-11 DEPred=-9.55D-12 R= 2.28D+00 Trust test= 2.28D+00 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00196 0.00267 0.00303 0.00402 0.00475 Eigenvalues --- 0.00811 0.00953 0.01223 0.01445 0.01625 Eigenvalues --- 0.01799 0.01927 0.02044 0.02068 0.02074 Eigenvalues --- 0.02129 0.02143 0.02167 0.02178 0.02186 Eigenvalues --- 0.02194 0.02202 0.02210 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02403 Eigenvalues --- 0.02485 0.02516 0.03096 0.04619 0.04647 Eigenvalues --- 0.04891 0.05111 0.05455 0.05537 0.05582 Eigenvalues --- 0.05717 0.06056 0.06616 0.06699 0.07150 Eigenvalues --- 0.07409 0.08487 0.08573 0.09895 0.12615 Eigenvalues --- 0.15008 0.15556 0.15824 0.15901 0.15958 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16017 Eigenvalues --- 0.16019 0.16111 0.16200 0.16899 0.18510 Eigenvalues --- 0.18995 0.19237 0.20746 0.22017 0.22130 Eigenvalues --- 0.22407 0.22977 0.23058 0.23356 0.23863 Eigenvalues --- 0.23968 0.24584 0.24784 0.24846 0.24979 Eigenvalues --- 0.25079 0.25125 0.25809 0.26210 0.26577 Eigenvalues --- 0.27451 0.29322 0.29424 0.29473 0.31107 Eigenvalues --- 0.32519 0.33521 0.34405 0.34469 0.34521 Eigenvalues --- 0.34585 0.34693 0.34799 0.35318 0.35371 Eigenvalues --- 0.35416 0.35442 0.35479 0.35492 0.35622 Eigenvalues --- 0.35695 0.35966 0.36068 0.36336 0.37165 Eigenvalues --- 0.39625 0.40397 0.40993 0.41850 0.42348 Eigenvalues --- 0.42872 0.44344 0.45356 0.45806 0.46546 Eigenvalues --- 0.46751 0.46826 0.47505 0.47527 0.47853 Eigenvalues --- 0.48002 0.48581 0.49109 0.50820 0.51426 Eigenvalues --- 0.52363 0.53763 0.54116 0.56083 0.59217 Eigenvalues --- 0.63718 0.67422 1.26081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-4.01726596D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95792402D-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 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 -0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 -0.00000 0.00000 0.00000 0.00000 2.14388 A41 2.15705 0.00000 0.00000 -0.00000 -0.00000 2.15705 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 0.00000 -0.00000 -0.00000 2.24930 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11524 -0.00000 0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07542 0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09904 -0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 -0.00000 0.00000 -0.00000 -0.00000 2.09545 A59 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A60 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 A73 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A74 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A75 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 A76 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A77 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11911 0.00000 0.00000 0.00000 0.00000 2.11911 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08132 A81 2.08307 -0.00000 0.00000 0.00000 0.00000 2.08307 A82 2.05228 0.00000 0.00000 -0.00000 -0.00000 2.05228 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14198 0.00000 0.00000 -0.00000 -0.00000 3.14198 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11675 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11245 -0.00000 0.00000 0.00000 0.00000 -3.11245 D5 1.28153 -0.00000 0.00000 0.00000 0.00000 1.28153 D6 -0.82131 0.00000 0.00000 0.00000 0.00000 -0.82130 D7 -2.92051 -0.00000 0.00000 0.00000 0.00000 -2.92051 D8 0.00149 0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11642 0.00000 0.00000 0.00000 0.00000 3.11642 D10 -0.00228 -0.00000 0.00000 0.00000 0.00000 -0.00228 D11 -3.13235 0.00000 0.00000 0.00000 0.00000 -3.13235 D12 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D13 0.03879 -0.00000 0.00000 -0.00000 -0.00000 0.03879 D14 -1.55501 0.00000 0.00000 0.00001 0.00001 -1.55499 D15 2.58200 0.00000 0.00000 0.00002 0.00002 2.58201 D16 0.54350 0.00000 0.00000 0.00002 0.00002 0.54352 D17 1.55411 0.00000 0.00000 0.00002 0.00002 1.55413 D18 -0.59207 0.00000 0.00000 0.00002 0.00002 -0.59205 D19 -2.63056 0.00000 0.00000 0.00002 0.00002 -2.63054 D20 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D21 3.13369 -0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00194 0.00000 0.00000 -0.00000 -0.00000 0.00194 D25 3.13150 -0.00000 0.00000 -0.00000 -0.00000 3.13150 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12396 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01391 -0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D30 0.92915 0.00000 0.00000 0.00001 0.00001 0.92916 D31 3.04369 0.00000 0.00000 0.00001 0.00001 3.04370 D32 -1.12534 0.00000 0.00000 0.00001 0.00001 -1.12533 D33 3.05757 0.00000 0.00000 0.00001 0.00001 3.05758 D34 -1.11107 0.00000 0.00000 0.00001 0.00001 -1.11106 D35 1.00308 0.00000 0.00000 0.00001 0.00001 1.00309 D36 -1.13879 0.00000 0.00000 0.00001 0.00001 -1.13878 D37 0.97575 -0.00000 0.00000 0.00001 0.00001 0.97576 D38 3.08990 -0.00000 0.00000 0.00001 0.00001 3.08991 D39 -1.05793 -0.00000 0.00000 0.00000 0.00000 -1.05793 D40 1.07178 0.00000 0.00000 0.00000 0.00000 1.07178 D41 3.13584 -0.00000 0.00000 0.00000 0.00000 3.13584 D42 3.11586 0.00000 0.00000 0.00000 0.00000 3.11586 D43 -1.03762 0.00000 0.00000 0.00000 0.00000 -1.03761 D44 1.02644 -0.00000 0.00000 0.00000 0.00000 1.02645 D45 1.00841 0.00000 0.00000 0.00000 0.00000 1.00841 D46 3.13812 0.00000 0.00000 0.00000 0.00000 3.13812 D47 -1.08101 0.00000 0.00000 0.00000 0.00000 -1.08100 D48 -0.01089 -0.00000 0.00000 -0.00000 -0.00000 -0.01089 D49 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D50 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 D51 -1.05710 0.00000 0.00000 -0.00000 -0.00000 -1.05710 D52 -2.10969 -0.00000 0.00000 -0.00000 -0.00000 -2.10969 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00833 -0.00000 0.00000 0.00000 0.00000 1.00833 D55 3.10322 0.00000 0.00000 0.00000 0.00000 3.10322 D56 -1.09004 0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13136 0.00000 0.00000 0.00000 0.00000 -1.13136 D58 0.96352 0.00000 0.00000 0.00000 0.00000 0.96353 D59 3.05346 0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08729 -0.00000 0.00000 0.00000 0.00000 3.08730 D61 -1.10100 -0.00000 0.00000 0.00000 0.00000 -1.10100 D62 0.98893 -0.00000 0.00000 0.00000 0.00000 0.98893 D63 2.36269 -0.00000 0.00000 -0.00001 -0.00001 2.36267 D64 -0.80738 -0.00000 0.00000 -0.00001 -0.00001 -0.80739 D65 -1.76930 -0.00000 0.00000 -0.00001 -0.00001 -1.76932 D66 1.34381 -0.00000 0.00000 -0.00001 -0.00001 1.34380 D67 0.30238 -0.00000 0.00000 -0.00001 -0.00001 0.30236 D68 -2.86769 -0.00000 0.00000 -0.00001 -0.00001 -2.86770 D69 -0.01286 0.00000 0.00000 -0.00000 -0.00000 -0.01286 D70 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D71 3.10387 -0.00000 0.00000 -0.00000 -0.00000 3.10387 D72 -0.02273 -0.00000 0.00000 -0.00000 -0.00000 -0.02273 D73 2.86930 -0.00000 0.00000 -0.00004 -0.00004 2.86926 D74 -0.27339 -0.00000 0.00000 -0.00004 -0.00004 -0.27343 D75 -0.28806 -0.00000 0.00000 -0.00004 -0.00004 -0.28810 D76 2.85244 -0.00000 0.00000 -0.00004 -0.00004 2.85240 D77 3.13054 0.00000 0.00000 -0.00000 -0.00000 3.13053 D78 -0.02964 -0.00000 0.00000 -0.00000 -0.00000 -0.02965 D79 -0.00997 0.00000 0.00000 -0.00000 -0.00000 -0.00997 D80 3.11304 -0.00000 0.00000 -0.00000 -0.00000 3.11303 D81 -3.13368 0.00000 0.00000 0.00000 0.00000 -3.13368 D82 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D83 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D84 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11695 0.00000 0.00000 0.00000 0.00000 -3.11695 D88 0.01525 0.00000 0.00000 0.00000 0.00000 0.01525 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D94 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D95 -0.00368 0.00000 0.00000 -0.00000 -0.00000 -0.00368 D96 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13291 0.00000 0.00000 -0.00000 -0.00000 -3.13291 D99 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D100 0.00489 0.00000 0.00000 -0.00000 -0.00000 0.00489 D101 -3.12897 0.00000 0.00000 -0.00000 -0.00000 -3.12897 D102 0.01324 0.00000 0.00000 -0.00000 -0.00000 0.01324 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000032 0.000004 NO Predicted change in Energy=-1.756590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965467 7.979393 6.699118 2 9 0 -1.993586 10.817055 2.790058 3 9 0 2.391084 9.345650 -0.041698 4 8 0 1.083799 8.428313 4.480286 5 7 0 1.110950 11.214352 5.090828 6 7 0 2.125215 10.941056 5.939606 7 7 0 2.681767 12.650540 4.565859 8 7 0 -0.489282 7.380106 6.492277 9 7 0 3.766228 4.199915 11.972468 10 6 0 3.039707 11.827082 5.584908 11 6 0 1.460302 12.231192 4.281568 12 6 0 -0.109734 10.439016 5.114066 13 6 0 -0.053225 9.196319 4.182439 14 6 0 -1.352496 8.344416 4.379583 15 6 0 -1.369599 7.119271 3.455853 16 6 0 -1.475246 7.895610 5.810157 17 6 0 -2.183634 7.277659 8.054230 18 6 0 -0.864000 7.030442 7.772138 19 6 0 2.981158 4.681975 11.262304 20 6 0 0.123673 6.433769 8.681939 21 6 0 -0.110531 6.363073 10.063676 22 6 0 0.820065 5.787242 10.912893 23 6 0 2.016350 5.273835 10.389998 24 6 0 2.265924 5.345765 9.012360 25 6 0 1.325515 5.921003 8.171984 26 6 0 0.071676 9.646019 2.730612 27 6 0 1.188212 9.284999 1.974456 28 6 0 1.302802 9.709728 0.659453 29 6 0 0.338856 10.493384 0.044094 30 6 0 -0.779688 10.860658 0.785680 31 6 0 -0.892152 10.436132 2.099933 32 1 0 3.997083 11.884024 6.085693 33 1 0 0.802700 12.631591 3.522674 34 1 0 0.898811 7.980883 5.329979 35 1 0 -2.210898 8.979275 4.143881 36 1 0 -2.733828 7.070005 8.960799 37 1 0 -1.020607 6.776526 10.485657 38 1 0 0.630906 5.740025 11.979868 39 1 0 3.190885 4.948720 8.607948 40 1 0 1.514017 5.969833 7.105422 41 1 0 1.960926 8.672311 2.421531 42 1 0 0.461936 10.806431 -0.986570 43 1 0 -1.566283 11.471865 0.357105 44 1 0 -0.941657 11.087913 4.835976 45 1 0 -0.251921 10.115136 6.146431 46 1 0 -0.489814 6.497028 3.635497 47 1 0 -2.264904 6.519234 3.637490 48 1 0 -1.371352 7.427243 2.407450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927234 0.000000 3 F 8.717677 5.423025 0.000000 4 O 4.639105 4.246559 4.795711 0.000000 5 N 5.446901 3.884525 5.610135 2.852282 0.000000 6 N 5.938295 5.186478 6.196128 3.086752 1.350499 7 N 7.632932 5.326730 5.677708 4.515310 2.192189 8 N 2.556056 5.270861 7.406260 2.760693 4.384774 9 N 9.349246 12.699554 13.141910 9.011524 10.178890 10 C 7.218607 5.845116 6.183600 4.073991 2.083184 11 C 6.596194 4.019170 5.280467 3.826635 1.345701 12 C 4.088685 3.015432 5.833647 2.422627 1.446290 13 C 4.036798 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715559 3.808708 5.597531 2.963480 5.059245 16 C 1.737249 4.233736 7.162075 2.932752 4.268476 17 C 1.714649 6.346255 9.526209 4.977267 5.927359 18 C 2.543235 6.358894 8.775636 4.072377 5.347425 19 C 8.188894 11.583015 12.242488 7.976890 9.179147 20 C 3.982879 7.642660 9.472172 4.749098 6.060097 21 C 4.699298 8.734380 10.829240 6.071728 7.053804 22 C 6.073852 9.959724 11.624691 6.958681 7.964583 23 C 6.764698 10.225750 11.204481 6.763510 8.011910 24 C 6.297185 9.316410 9.899025 5.607068 7.152111 25 C 4.981850 7.997055 8.962601 4.469190 6.128548 26 C 5.267914 2.374904 3.627062 2.359779 3.018340 27 C 6.424958 3.624395 2.348501 2.650283 3.666081 28 C 7.595376 4.078214 1.344813 4.035933 4.683779 29 C 7.843981 3.617370 2.352932 4.949672 5.156107 30 C 6.931671 2.343710 3.610207 4.799895 4.715284 31 C 5.611302 1.354449 4.068829 3.688062 3.682866 32 H 8.006219 6.920097 6.824038 4.796509 3.125377 33 H 6.777302 3.412987 5.101482 4.320137 2.136046 34 H 4.099658 4.781322 5.739720 0.977953 3.249234 35 H 2.845765 2.292924 6.231495 3.357343 4.114237 36 H 2.448641 7.257161 10.606047 6.041048 6.850883 37 H 4.423488 8.746132 11.360689 6.574299 7.303562 38 H 6.770154 10.822052 12.673469 7.979708 8.812354 39 H 7.122450 9.755202 9.735968 5.795255 7.480269 40 H 4.926377 7.377074 7.952780 3.622230 5.632587 41 H 6.561040 4.513747 2.589579 2.251080 3.782800 42 H 8.877445 4.504732 2.597744 5.994053 6.125551 43 H 7.374023 2.555508 4.510054 5.769469 5.444449 44 H 4.150904 2.316399 6.159086 3.361913 2.072228 45 H 3.497169 3.845950 6.772778 2.721315 2.044503 46 H 4.208568 4.651745 5.471378 2.630549 5.189758 47 H 3.463585 4.388966 6.572919 3.945718 5.962609 48 H 4.611344 3.467621 4.882063 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452123 6.445472 0.000000 9 N 9.194093 11.289242 7.632528 0.000000 10 C 1.321798 1.358184 5.749146 9.975091 0.000000 11 C 2.203554 1.322365 5.676367 11.356437 2.087228 12 C 2.434862 3.603310 3.376455 10.049236 3.473816 13 C 3.298082 4.422537 2.970543 10.011835 4.295819 14 C 4.612015 5.903615 2.477601 10.051375 5.733517 15 C 5.743587 6.945546 3.172201 10.364946 6.792521 16 C 4.717500 6.437265 1.305051 8.894116 5.990994 17 C 6.038069 8.044171 2.306734 7.760539 7.353780 18 C 5.252283 7.378224 1.378667 6.862483 6.559776 19 C 8.260741 10.412974 6.486680 1.163207 9.126270 20 C 5.642889 7.882525 2.462903 5.393134 6.868965 21 C 6.554727 8.806541 3.732654 4.832390 7.735552 22 C 7.280027 9.531822 4.877853 3.510297 8.354275 23 C 7.206610 9.422269 5.089872 2.592217 8.190311 24 C 6.385052 8.561777 4.252120 3.510859 7.372492 25 C 5.551933 7.754368 2.871216 4.833519 6.671820 26 C 4.023901 4.382676 4.427093 11.345557 4.659747 27 C 4.398058 4.502548 5.182017 11.509322 4.788067 28 C 5.483844 5.080347 6.531504 12.822279 5.635613 29 C 6.176451 5.530724 7.208146 13.915485 6.306660 30 C 5.916745 5.429097 6.690577 13.790398 6.209214 31 C 4.909434 4.874145 5.366030 12.572107 5.435008 32 H 2.101052 2.151162 6.370091 9.682611 1.081941 33 H 3.232416 2.149299 6.169753 12.299378 3.147101 34 H 3.261646 5.056531 1.907530 8.163361 4.409271 35 H 5.086755 6.131428 3.322087 10.947835 6.144543 36 H 6.908179 8.932330 3.350784 7.717402 8.207321 37 H 6.921423 9.124452 4.073537 5.635896 8.124753 38 H 8.109775 10.340637 5.835953 3.493170 9.151508 39 H 6.645585 8.712963 4.891966 3.494528 7.514885 40 H 5.142543 7.241883 2.525474 5.647407 6.240758 41 H 4.189397 4.576468 4.923848 10.699619 4.596009 42 H 7.124361 6.257623 8.281163 14.916470 7.132387 43 H 6.713660 6.094982 7.452702 14.704884 6.976478 44 H 3.262708 3.955245 4.086051 10.978990 4.118073 45 H 2.525014 4.187243 2.767009 9.223778 3.752450 46 H 5.647715 6.984999 2.990154 9.638243 6.683353 47 H 6.642694 7.932485 3.470409 10.546357 7.752714 48 H 6.086788 6.954806 4.179243 11.326957 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392793 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901006 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969525 2.522588 1.504339 2.481252 17 C 7.214480 4.789551 4.817744 3.915583 4.672559 18 C 6.680888 4.387783 4.270166 3.670775 4.346704 19 C 10.393958 8.972065 8.928116 8.919971 9.263378 20 C 7.399997 5.369003 5.282847 4.933550 5.478298 21 C 8.386604 6.411860 6.528363 6.146309 6.769078 22 C 9.268704 7.491990 7.594962 7.344610 7.885200 23 C 9.275070 7.683409 7.629076 7.543386 7.934271 24 C 8.392766 6.839711 6.597981 6.599052 6.872927 25 C 7.414310 5.641209 5.342760 5.237077 5.562497 26 C 3.319166 2.518453 1.525002 2.538019 2.997950 27 C 3.751913 3.587976 2.534604 3.622778 3.664329 28 C 4.416141 4.729767 3.809702 4.770121 4.655325 29 C 4.715273 5.090069 4.354538 5.125933 5.093481 30 C 4.372316 4.400175 3.851719 4.424445 4.634198 31 C 3.676386 3.114031 2.564716 3.127938 3.614974 32 H 3.132196 4.460723 5.220261 6.637592 7.643311 33 H 1.081055 2.858750 3.601249 4.874324 5.925287 34 H 4.413566 2.665745 1.923670 2.470585 3.066009 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131653 5.747474 5.877037 4.951741 5.671682 37 H 8.625487 6.564870 6.820688 6.312890 7.046802 38 H 10.103810 8.352742 8.556513 8.275329 8.863587 39 H 8.645628 7.296893 6.939127 7.074754 7.214804 40 H 6.868890 5.155159 4.627125 4.613647 4.791221 41 H 4.046726 3.828658 2.726203 3.862673 3.817611 42 H 5.547968 6.138368 5.438428 6.176509 6.056796 43 H 5.013801 5.081043 4.701132 5.099703 5.346588 44 H 2.717326 1.091099 2.189647 2.811381 4.223506 45 H 3.299563 1.091280 2.177376 2.732849 4.178949 46 H 6.091059 4.227280 2.788535 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882900 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433011 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610929 5.699280 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722663 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452351 2.424894 23 C 6.327708 5.206821 4.270278 1.429010 2.800917 24 C 5.545464 4.944572 3.764667 2.452432 2.425318 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290606 6.763102 27 C 4.872064 7.236187 6.550398 10.519819 7.365669 28 C 6.126853 8.529532 7.903411 11.853929 8.745430 29 C 6.579275 8.992558 8.553449 12.907457 9.546682 30 C 5.875429 8.224399 7.967951 12.731053 9.097489 31 C 4.534314 6.862763 6.616149 11.491818 7.770046 32 H 6.777149 7.955815 7.073294 8.927425 7.172801 33 H 5.731590 7.623501 7.225559 11.306810 8.092719 34 H 2.423631 4.173432 3.158320 7.100101 3.772272 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607622 2.940727 37 H 4.829012 2.741461 2.729869 4.583061 2.163391 38 H 6.866423 5.069181 4.648109 2.675454 3.408064 39 H 6.187453 5.883538 4.634031 2.675956 3.408612 40 H 3.784444 4.035252 2.687818 4.592466 2.152602 41 H 4.888080 7.130899 6.269365 9.753098 6.897773 42 H 7.643365 10.059190 9.629702 13.924451 10.616716 43 H 6.521784 8.787389 8.671918 13.627369 9.876297 44 H 3.380021 5.139815 5.009007 9.885454 6.130858 45 H 2.556540 3.927147 3.540184 8.132908 4.485793 46 H 2.766994 4.796208 4.187642 8.573812 5.083990 47 H 2.690437 4.482120 4.395358 9.435807 5.582031 48 H 3.436360 5.706864 5.403215 10.241546 6.526201 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036465 9.077442 9.031275 7.922579 6.712405 27 C 8.698268 9.605493 9.359305 8.137021 7.052990 28 C 10.081519 10.988720 10.717733 9.473269 8.413862 29 C 10.846817 11.853696 11.708774 10.518619 9.377779 30 C 10.332340 11.439370 11.457457 10.361855 9.131788 31 C 8.978973 10.110001 10.189890 9.146962 7.885064 32 H 7.948443 8.400361 8.132954 7.369608 6.859118 33 H 9.105659 10.072773 10.137537 9.239098 8.180551 34 H 5.103329 5.998932 5.846434 4.729986 3.535841 35 H 6.804412 8.074362 8.403206 7.546285 6.171292 36 H 2.932197 4.252800 5.275701 5.288968 4.291934 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084641 2.159739 3.410987 3.874948 39 H 3.875421 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247781 9.040377 8.663092 7.389042 6.406336 42 H 11.923887 12.919664 12.745670 11.534809 10.415962 43 H 11.065103 12.224331 12.325169 11.275121 10.012337 44 H 7.095332 8.254071 8.567407 7.791214 6.554844 45 H 5.426120 6.526790 6.825768 6.107372 4.917511 46 H 6.440753 7.428329 7.307554 6.150623 4.920055 47 H 6.779497 7.936267 8.091756 7.127037 5.814690 48 H 7.831981 8.935013 8.935030 7.822222 6.540007 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627970 5.616668 6.436676 7.198431 7.207978 33 H 3.174177 3.707463 4.121337 4.109452 3.623712 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766228 4.043985 5.002089 5.059844 4.106759 36 H 7.302186 8.312495 9.600774 10.033370 9.220644 37 H 8.340731 9.143952 10.514571 11.166441 10.527475 38 H 10.055758 10.629473 12.015065 12.850775 12.390339 39 H 8.144763 8.174181 9.455720 10.593251 10.578485 40 H 5.893526 6.117458 7.455330 8.467931 8.313867 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745626 3.996891 4.937645 4.995529 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324189 3.653438 4.731993 5.436517 5.219841 47 H 4.007345 4.726430 5.637063 5.957006 5.402466 48 H 2.666408 3.192195 3.926364 4.232196 3.842986 31 32 33 34 35 31 C 0.000000 32 H 6.472039 0.000000 33 H 3.117171 4.163172 0.000000 34 H 4.434974 5.040327 4.990459 0.000000 35 H 2.835356 7.123708 4.775676 3.474752 0.000000 36 H 7.860919 8.760489 8.544675 5.216188 5.207827 37 H 9.150387 8.403775 9.278436 5.631666 6.818139 38 H 11.044738 9.155391 10.910881 7.022410 8.942666 39 H 9.441247 7.423623 9.517876 5.019233 8.084091 40 H 7.126878 6.494854 7.597439 2.752272 5.630493 41 H 3.369651 5.280825 4.269649 3.172575 4.523807 42 H 3.390748 7.979685 4.876536 6.933496 6.066635 43 H 2.136503 7.996101 4.120421 6.556914 4.579106 44 H 2.813042 5.156232 2.674039 3.644859 2.556623 45 H 4.109389 4.602900 3.785350 2.558479 3.022908 46 H 4.246925 7.426671 6.270262 2.646012 3.063027 47 H 4.426128 8.601578 6.839903 3.874278 2.512200 48 H 3.062289 7.887488 5.749389 3.741836 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312239 0.000000 38 H 4.712225 2.456521 0.000000 39 H 6.302902 4.960175 4.306913 0.000000 40 H 4.764135 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804185 10.086083 7.324595 5.426044 42 H 11.096122 12.249492 13.922124 11.567831 9.485773 43 H 9.734633 11.177278 13.144210 11.543765 9.235821 44 H 6.030723 7.107263 9.061349 8.306345 6.113547 45 H 4.832530 5.528660 7.345064 6.678611 4.606706 46 H 5.807129 6.876377 8.453260 6.377310 4.041492 47 H 5.372230 6.965046 8.864996 7.545701 5.158355 48 H 6.703009 8.111959 9.924058 8.087228 5.702660 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482150 5.995944 4.538487 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494524 6.390640 6.054391 4.766712 4.410452 47 H 4.896114 6.870053 5.981434 4.905118 4.824664 48 H 3.557312 5.128277 4.538820 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722071 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1691567887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 1127. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3643 726. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000040 0.000000672 0.000000402 2 9 0.000000355 0.000001081 0.000000638 3 9 -0.000000394 0.000000332 -0.000000141 4 8 -0.000000079 -0.000000057 -0.000000193 5 7 0.000000710 -0.000000265 0.000000496 6 7 0.000000588 -0.000000446 0.000000105 7 7 0.000001296 -0.000000456 0.000000380 8 7 -0.000000174 0.000000089 -0.000000186 9 7 -0.000000451 -0.000002035 -0.000001180 10 6 0.000000901 -0.000000801 0.000000222 11 6 0.000000724 -0.000000273 0.000000564 12 6 0.000000628 0.000000237 0.000000318 13 6 -0.000000021 0.000000415 0.000000174 14 6 -0.000000186 0.000000557 0.000000150 15 6 -0.000000678 0.000000857 -0.000000009 16 6 -0.000000167 0.000000418 0.000000194 17 6 -0.000000084 0.000000325 0.000000043 18 6 -0.000000138 -0.000000061 -0.000000092 19 6 -0.000000277 -0.000001742 -0.000000881 20 6 -0.000000185 -0.000000466 -0.000000419 21 6 -0.000000073 -0.000000665 -0.000000257 22 6 -0.000000153 -0.000001040 -0.000000508 23 6 -0.000000283 -0.000001321 -0.000000740 24 6 -0.000000458 -0.000001110 -0.000000797 25 6 -0.000000381 -0.000000696 -0.000000595 26 6 -0.000000000 0.000000507 0.000000206 27 6 -0.000000209 0.000000322 0.000000059 28 6 -0.000000336 0.000000584 0.000000065 29 6 -0.000000073 0.000000890 0.000000323 30 6 0.000000071 0.000001079 0.000000606 31 6 0.000000068 0.000000946 0.000000421 32 1 0.000001026 -0.000001119 0.000000118 33 1 0.000000900 0.000000248 0.000000588 34 1 -0.000000178 -0.000000169 -0.000000061 35 1 -0.000000018 0.000000956 0.000000394 36 1 -0.000000008 0.000000270 0.000000120 37 1 0.000000119 -0.000000504 -0.000000120 38 1 -0.000000004 -0.000001193 -0.000000500 39 1 -0.000000598 -0.000001307 -0.000000955 40 1 -0.000000491 -0.000000602 -0.000000551 41 1 -0.000000337 0.000000052 -0.000000155 42 1 -0.000000148 0.000001047 0.000000369 43 1 0.000000206 0.000001389 0.000000718 44 1 0.000000646 0.000000454 0.000000628 45 1 0.000000525 0.000000058 0.000000299 46 1 -0.000000772 0.000000542 -0.000000234 47 1 -0.000000771 0.000001022 -0.000000034 48 1 -0.000000678 0.000000979 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002035 RMS 0.000000606 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 0.000000044 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= 1.18D-11 DEPred=-1.76D-11 R=-6.73D-01 Trust test=-6.73D-01 RLast= 9.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00195 0.00256 0.00307 0.00404 0.00508 Eigenvalues --- 0.00803 0.00950 0.01207 0.01450 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02166 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02303 0.02401 Eigenvalues --- 0.02485 0.02516 0.03092 0.04613 0.04649 Eigenvalues --- 0.04855 0.05116 0.05465 0.05544 0.05581 Eigenvalues --- 0.05754 0.06038 0.06574 0.06699 0.07153 Eigenvalues --- 0.07413 0.08488 0.08568 0.09880 0.12628 Eigenvalues --- 0.15096 0.15537 0.15823 0.15906 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16202 0.16923 0.18495 Eigenvalues --- 0.18942 0.19235 0.20782 0.22009 0.22079 Eigenvalues --- 0.22351 0.22977 0.23026 0.23370 0.23862 Eigenvalues --- 0.23970 0.24573 0.24785 0.24847 0.24980 Eigenvalues --- 0.25078 0.25127 0.25813 0.26194 0.26599 Eigenvalues --- 0.27451 0.29323 0.29428 0.29482 0.31111 Eigenvalues --- 0.32545 0.33544 0.34381 0.34468 0.34519 Eigenvalues --- 0.34574 0.34693 0.34797 0.35315 0.35362 Eigenvalues --- 0.35415 0.35444 0.35479 0.35491 0.35612 Eigenvalues --- 0.35692 0.35966 0.36067 0.36329 0.37199 Eigenvalues --- 0.39621 0.40426 0.41020 0.41852 0.42342 Eigenvalues --- 0.42868 0.44325 0.45361 0.45717 0.46537 Eigenvalues --- 0.46768 0.46833 0.47522 0.47526 0.47857 Eigenvalues --- 0.48003 0.48605 0.49117 0.50841 0.51356 Eigenvalues --- 0.52290 0.53735 0.54109 0.56104 0.59226 Eigenvalues --- 0.63777 0.67431 1.26069 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-4.17533798D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95221177D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 -0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000032 0.000004 NO Predicted change in Energy=-1.880730D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979386 6.699119 2 9 0 -1.993587 10.817064 2.790058 3 9 0 2.391071 9.345636 -0.041704 4 8 0 1.083792 8.428313 4.480284 5 7 0 1.110961 11.214344 5.090830 6 7 0 2.125211 10.941048 5.939625 7 7 0 2.681804 12.650501 4.565856 8 7 0 -0.489285 7.380114 6.492279 9 7 0 3.766242 4.199942 11.972469 10 6 0 3.039720 11.827056 5.584924 11 6 0 1.460337 12.231164 4.281556 12 6 0 -0.109731 10.439021 5.114064 13 6 0 -0.053230 9.196322 4.182438 14 6 0 -1.352503 8.344424 4.379586 15 6 0 -1.369615 7.119280 3.455854 16 6 0 -1.475251 7.895616 5.810159 17 6 0 -2.183639 7.277651 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981169 4.681996 11.262304 20 6 0 0.123672 6.433772 8.681939 21 6 0 -0.110554 6.363026 10.063670 22 6 0 0.820045 5.787201 10.912886 23 6 0 2.016357 5.273850 10.389998 24 6 0 2.265954 5.345829 9.012366 25 6 0 1.325540 5.921060 8.171990 26 6 0 0.071670 9.646019 2.730611 27 6 0 1.188202 9.284992 1.974452 28 6 0 1.302792 9.709720 0.659448 29 6 0 0.338849 10.493379 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883993 6.085720 33 1 0 0.802750 12.631560 3.522647 34 1 0 0.898805 7.980886 5.329979 35 1 0 -2.210903 8.979288 4.143889 36 1 0 -2.733835 7.069992 8.960795 37 1 0 -1.020653 6.776434 10.485648 38 1 0 0.630868 5.739946 11.979857 39 1 0 3.190935 4.948826 8.607960 40 1 0 1.514060 5.969926 7.105434 41 1 0 1.960915 8.672302 2.421527 42 1 0 0.461928 10.806424 -0.986573 43 1 0 -1.566286 11.471870 0.357104 44 1 0 -0.941647 11.087926 4.835971 45 1 0 -0.251925 10.115143 6.146428 46 1 0 -0.489831 6.497034 3.635493 47 1 0 -2.264920 6.519246 3.637495 48 1 0 -1.371372 7.427253 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927244 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795710 0.000000 5 N 5.446913 3.884533 5.610138 2.852275 0.000000 6 N 5.938295 5.186487 6.196153 3.086757 1.350499 7 N 7.632947 5.326747 5.677699 4.515289 2.192189 8 N 2.556056 5.270862 7.406258 2.760691 4.384765 9 N 9.349247 12.699552 13.141903 9.011520 10.178866 10 C 7.218611 5.845130 6.183618 4.073983 2.083185 11 C 6.596213 4.019184 5.280447 3.826612 1.345701 12 C 4.088700 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500585 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715550 3.808705 5.597529 2.963482 5.059244 16 C 1.737248 4.233739 7.162074 2.932752 4.268475 17 C 1.714648 6.346263 9.526208 4.977269 5.927366 18 C 2.543235 6.358898 8.775635 4.072377 5.347423 19 C 8.188895 11.583014 12.242481 7.976886 9.179125 20 C 3.982879 7.642663 9.472169 4.749097 6.060088 21 C 4.699297 8.734397 10.829251 6.071743 7.053830 22 C 6.073851 9.959738 11.624699 6.958692 7.964600 23 C 6.764699 10.225750 11.204475 6.763507 8.011891 24 C 6.297188 9.316395 9.899005 5.607047 7.152058 25 C 4.981853 7.997040 8.962581 4.469167 6.128495 26 C 5.267919 2.374904 3.627062 2.359779 3.018344 27 C 6.424960 3.624395 2.348501 2.650282 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156115 30 C 6.931677 2.343710 3.610208 4.799895 4.715293 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006217 6.920111 6.824066 4.796505 3.125377 33 H 6.777331 3.413003 5.101437 4.320109 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249223 35 H 2.845766 2.292925 6.231497 3.357343 4.114238 36 H 2.448639 7.257169 10.606046 6.041050 6.850893 37 H 4.423486 8.746165 11.360713 6.574328 7.303621 38 H 6.770152 10.822074 12.673486 7.979727 8.812390 39 H 7.122453 9.755176 9.735934 5.795221 7.480188 40 H 4.926383 7.377046 7.952744 3.622182 5.632498 41 H 6.561039 4.513746 2.589579 2.251079 3.782800 42 H 8.877449 4.504732 2.597744 5.994052 6.125559 43 H 7.374030 2.555509 4.510054 5.769469 5.444458 44 H 4.150929 2.316399 6.159083 3.361913 2.072229 45 H 3.497181 3.845946 6.772779 2.721318 2.044502 46 H 4.208560 4.651741 5.471371 2.630551 5.189754 47 H 3.463571 4.388965 6.572917 3.945720 5.962608 48 H 4.611336 3.467616 4.882062 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452108 6.445455 0.000000 9 N 9.194058 11.289193 7.632529 0.000000 10 C 1.321798 1.358184 5.749127 9.975041 0.000000 11 C 2.203554 1.322366 5.676355 11.356402 2.087228 12 C 2.434861 3.603310 3.376455 10.049229 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295820 14 C 4.612014 5.903611 2.477602 10.051376 5.733514 15 C 5.743591 6.945538 3.172206 10.364955 6.792520 16 C 4.717493 6.437261 1.305051 8.894117 5.990986 17 C 6.038064 8.044178 2.306734 7.760541 7.353777 18 C 5.252271 7.378215 1.378668 6.862484 6.559761 19 C 8.260708 10.412929 6.486681 1.163207 9.126223 20 C 5.642869 7.882505 2.462903 5.393135 6.868940 21 C 6.554745 8.806564 3.732658 4.832390 7.735568 22 C 7.280036 9.531832 4.877857 3.510297 8.354280 23 C 7.206581 9.422231 5.089873 2.592217 8.190270 24 C 6.384984 8.561695 4.252117 3.510859 7.372407 25 C 5.551865 7.754291 2.871212 4.833520 6.671740 26 C 4.023916 4.382674 4.427092 11.345553 4.659758 27 C 4.398079 4.502540 5.182015 11.509316 4.788080 28 C 5.483868 5.080343 6.531502 12.822273 5.635631 29 C 6.176473 5.530730 7.208145 13.915480 6.306681 30 C 5.916763 5.429110 6.690577 13.790394 6.209234 31 C 4.909449 4.874155 5.366030 12.572103 5.435024 32 H 2.101052 2.151162 6.370069 9.682549 1.081941 33 H 3.232416 2.149299 6.169745 12.299348 3.147101 34 H 3.261640 5.056507 1.907528 8.163358 4.409255 35 H 5.086753 6.131431 3.322087 10.947835 6.144543 36 H 6.908174 8.932341 3.350784 7.717407 8.207320 37 H 6.921473 9.124515 4.073546 5.635895 8.124808 38 H 8.109804 10.340673 5.835958 3.493170 9.151538 39 H 6.645487 8.712842 4.891961 3.494529 7.514763 40 H 5.142438 7.241765 2.525466 5.647407 6.240638 41 H 4.189417 4.576450 4.923845 10.699612 4.596017 42 H 7.124385 6.257631 8.281162 14.916464 7.132410 43 H 6.713677 6.095001 7.452702 14.704880 6.976500 44 H 3.262705 3.955250 4.086056 10.978987 4.118073 45 H 2.525007 4.187244 2.767008 9.223775 3.752447 46 H 5.647719 6.984983 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470413 10.546368 7.752711 48 H 6.086797 6.954801 4.179248 11.326966 6.993735 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392783 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214493 4.789564 4.817748 3.915583 4.672554 18 C 6.680886 4.387789 4.270168 3.670775 4.346705 19 C 10.393926 8.972060 8.928113 8.919972 9.263386 20 C 7.399986 5.369006 5.282848 4.933551 5.478302 21 C 8.386631 6.411890 6.528379 6.146315 6.769075 22 C 9.268720 7.492013 7.594975 7.344615 7.885199 23 C 9.275044 7.683406 7.629074 7.543388 7.934278 24 C 8.392701 6.839682 6.597963 6.599050 6.872941 25 C 7.414247 5.641178 5.342740 5.237074 5.562511 26 C 3.319157 2.518453 1.525002 2.538018 2.997948 27 C 3.751895 3.587976 2.534604 3.622778 3.664326 28 C 4.416126 4.729767 3.809702 4.770120 4.655322 29 C 4.715267 5.090069 4.354538 5.125933 5.093478 30 C 4.372319 4.400175 3.851719 4.424446 4.634195 31 C 3.676390 3.114031 2.564716 3.127938 3.614971 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601234 4.874320 5.925273 34 H 4.413544 2.665744 1.923669 2.470586 3.066014 35 H 4.906288 2.736235 2.168904 1.093369 2.154248 36 H 8.131670 5.747488 5.877041 4.951741 5.671675 37 H 8.625552 6.564925 6.820720 6.312901 7.046795 38 H 10.103849 8.352778 8.556533 8.275336 8.863583 39 H 8.645530 7.296845 6.939097 7.074748 7.214823 40 H 6.868790 5.155100 4.627086 4.613640 4.791245 41 H 4.046701 3.828658 2.726203 3.862672 3.817609 42 H 5.547963 6.138367 5.438428 6.176510 6.056793 43 H 5.013811 5.081043 4.701132 5.099704 5.346585 44 H 2.717333 1.091099 2.189648 2.811386 4.223509 45 H 3.299566 1.091280 2.177376 2.732846 4.178949 46 H 6.091043 4.227281 2.788534 2.170420 1.092464 47 H 6.849698 4.710597 3.515007 2.171285 1.092981 48 H 5.882891 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028544 2.502848 3.717706 1.403228 22 C 5.979266 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764113 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756190 10.290602 6.763102 27 C 4.872063 7.236187 6.550397 10.519814 7.365667 28 C 6.126852 8.529533 7.903410 11.853923 8.745428 29 C 6.579276 8.992561 8.553449 12.907452 9.546681 30 C 5.875431 8.224404 7.967954 12.731050 9.097490 31 C 4.534316 6.862769 6.616152 11.491816 7.770047 32 H 6.777138 7.955805 7.073274 8.927367 7.172769 33 H 5.731594 7.623522 7.225563 11.306784 8.092713 34 H 2.423631 4.173432 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216019 6.607627 2.940729 37 H 4.829019 2.741452 2.729871 4.583060 2.163392 38 H 6.866427 5.069176 4.648109 2.675454 3.408065 39 H 6.187450 5.883544 4.634032 2.675957 3.408612 40 H 3.784441 4.035261 2.687820 4.592466 2.152603 41 H 4.888078 7.130897 6.269362 9.753091 6.897770 42 H 7.643366 10.059193 9.629702 13.924446 10.616715 43 H 6.521786 8.787395 8.671921 13.627367 9.876298 44 H 3.380032 5.139836 5.009020 9.885452 6.130866 45 H 2.556541 3.927160 3.540191 8.132906 4.485797 46 H 2.766994 4.796203 4.187644 8.573824 5.083995 47 H 2.690435 4.482110 4.395357 9.435817 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036480 9.077454 9.031273 7.922561 6.712386 27 C 8.698281 9.605503 9.359301 8.137001 7.052970 28 C 10.081532 10.988730 10.717729 9.473250 8.413843 29 C 10.846831 11.853707 11.708771 10.518601 9.377761 30 C 10.332355 11.439382 11.457455 10.361839 9.131771 31 C 8.978989 10.110014 10.189889 9.146946 7.885048 32 H 7.948453 8.400358 8.132903 7.369511 6.859029 33 H 9.105692 10.072794 10.137517 9.239040 8.180496 34 H 5.103343 5.998942 5.846432 4.729968 3.535819 35 H 6.804418 8.074366 8.403206 7.546280 6.171287 36 H 2.932190 4.252796 5.275706 5.288978 4.291944 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084641 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247793 9.040385 8.663087 7.389021 6.406314 42 H 11.923901 12.919675 12.745666 11.534791 10.415945 43 H 11.065119 12.224344 12.325167 11.275106 10.012322 44 H 7.095367 8.254098 8.567408 7.791191 6.554820 45 H 5.426154 6.526816 6.825768 6.107346 4.917482 46 H 6.440750 7.428330 7.307564 6.150642 4.920074 47 H 6.779485 7.936260 8.091764 7.127059 5.814712 48 H 7.831980 8.935015 8.935038 7.822235 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627985 5.616687 6.436702 7.198459 7.208003 33 H 3.174154 3.707424 4.121298 4.109425 3.623701 34 H 3.195862 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302190 8.312496 9.600775 10.033373 9.220648 37 H 8.340761 9.143979 10.514597 11.166469 10.527505 38 H 10.055778 10.629492 12.015084 12.850794 12.390359 39 H 8.144732 8.174148 9.455687 10.593220 10.578456 40 H 5.893490 6.117419 7.455295 8.467899 8.313836 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745624 3.996888 4.937641 4.995525 4.059895 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324184 3.653432 4.731986 5.436511 5.219835 47 H 4.007344 4.726428 5.637061 5.957004 5.402465 48 H 2.666407 3.192194 3.926363 4.232193 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472058 0.000000 33 H 3.117165 4.163173 0.000000 34 H 4.434974 5.040313 4.990435 0.000000 35 H 2.835358 7.123707 4.775682 3.474752 0.000000 36 H 7.860925 8.760480 8.544702 5.216189 5.207826 37 H 9.150418 8.403825 9.278506 5.631691 6.818150 38 H 11.044760 9.155415 10.910925 7.022427 8.942673 39 H 9.441219 7.423485 9.517785 5.019203 8.084083 40 H 7.126847 6.494724 7.597347 2.752224 5.630484 41 H 3.369651 5.280841 4.269606 3.172574 4.523807 42 H 3.390748 7.979716 4.876510 6.933496 6.066638 43 H 2.136503 7.996127 4.120422 6.556915 4.579109 44 H 2.813040 5.156231 2.674051 3.644860 2.556627 45 H 4.109387 4.602895 3.785356 2.558480 3.022900 46 H 4.246920 7.426668 6.270240 2.646018 3.063027 47 H 4.426127 8.601575 6.839896 3.874281 2.512202 48 H 3.062285 7.887495 5.749372 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312217 0.000000 38 H 4.712216 2.456519 0.000000 39 H 6.302915 4.960174 4.306913 0.000000 40 H 4.764150 4.301287 4.959125 2.472274 0.000000 41 H 8.207929 8.804209 10.086099 7.324559 5.426002 42 H 11.096124 12.249520 13.922143 11.567800 9.485741 43 H 9.734639 11.177309 13.144232 11.543737 9.235793 44 H 6.030746 7.107324 9.061390 8.306303 6.113500 45 H 4.832544 5.528720 7.345105 6.678566 4.606649 46 H 5.807123 6.876369 8.453257 6.377336 4.041524 47 H 5.372218 6.965023 8.864981 7.545733 5.158395 48 H 6.703003 8.111955 9.924057 8.087245 5.702679 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995940 4.538484 0.000000 45 H 4.566545 7.201886 6.089707 1.771813 0.000000 46 H 3.494518 6.390633 6.054385 4.766715 4.410453 47 H 4.896112 6.870052 5.981433 4.905123 4.824662 48 H 3.557314 5.128274 4.538815 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293475 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695500244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000022 -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 3.22D-15 for 1149. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2034 1027. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1149. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2875 885. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000083 0.000000717 0.000000281 2 9 0.000000317 0.000001086 0.000000667 3 9 -0.000000438 0.000000357 -0.000000130 4 8 -0.000000145 -0.000000044 -0.000000225 5 7 0.000000732 0.000000038 0.000000217 6 7 0.000000889 -0.000000663 0.000000306 7 7 0.000000825 -0.000000477 0.000000258 8 7 -0.000000324 0.000000076 -0.000000072 9 7 -0.000000439 -0.000002043 -0.000001161 10 6 0.000000881 -0.000000917 0.000000324 11 6 0.000000944 -0.000000061 0.000000519 12 6 0.000000472 0.000000023 0.000000357 13 6 0.000000116 0.000000442 0.000000128 14 6 -0.000000207 0.000000587 0.000000193 15 6 -0.000000586 0.000000804 -0.000000017 16 6 0.000000017 0.000000471 0.000000066 17 6 0.000000016 0.000000300 0.000000054 18 6 -0.000000100 -0.000000123 0.000000003 19 6 -0.000000331 -0.000001732 -0.000000948 20 6 -0.000000203 -0.000000472 -0.000000278 21 6 -0.000000021 -0.000000628 -0.000000411 22 6 0.000000009 -0.000001080 -0.000000570 23 6 -0.000000409 -0.000001248 -0.000000744 24 6 -0.000000507 -0.000001127 -0.000000769 25 6 -0.000000394 -0.000000767 -0.000000497 26 6 -0.000000006 0.000000519 0.000000249 27 6 -0.000000189 0.000000353 -0.000000007 28 6 -0.000000271 0.000000506 0.000000171 29 6 -0.000000097 0.000000926 0.000000294 30 6 0.000000096 0.000001099 0.000000486 31 6 0.000000096 0.000000922 0.000000524 32 1 0.000001032 -0.000001110 0.000000116 33 1 0.000000945 0.000000172 0.000000684 34 1 -0.000000203 -0.000000166 -0.000000058 35 1 -0.000000048 0.000000950 0.000000376 36 1 0.000000051 0.000000245 0.000000158 37 1 0.000000114 -0.000000438 -0.000000128 38 1 0.000000028 -0.000001173 -0.000000504 39 1 -0.000000624 -0.000001338 -0.000000932 40 1 -0.000000531 -0.000000610 -0.000000592 41 1 -0.000000335 0.000000068 -0.000000188 42 1 -0.000000147 0.000001042 0.000000371 43 1 0.000000192 0.000001388 0.000000730 44 1 0.000000633 0.000000479 0.000000534 45 1 0.000000519 0.000000074 0.000000392 46 1 -0.000000806 0.000000548 -0.000000248 47 1 -0.000000800 0.000001024 -0.000000018 48 1 -0.000000679 0.000001000 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 RMS 0.000000607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000039 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 119 DE= -3.32D-11 DEPred=-1.88D-11 R= 1.77D+00 Trust test= 1.77D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00196 0.00263 0.00304 0.00401 0.00481 Eigenvalues --- 0.00810 0.00953 0.01223 0.01448 0.01626 Eigenvalues --- 0.01799 0.01927 0.02044 0.02068 0.02074 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02303 0.02402 Eigenvalues --- 0.02486 0.02515 0.03096 0.04621 0.04649 Eigenvalues --- 0.04883 0.05114 0.05460 0.05544 0.05582 Eigenvalues --- 0.05715 0.06044 0.06589 0.06699 0.07153 Eigenvalues --- 0.07413 0.08489 0.08576 0.09895 0.12629 Eigenvalues --- 0.15098 0.15562 0.15829 0.15904 0.15958 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16204 0.16917 0.18520 Eigenvalues --- 0.18981 0.19236 0.20769 0.22016 0.22128 Eigenvalues --- 0.22388 0.22977 0.23042 0.23359 0.23863 Eigenvalues --- 0.23969 0.24577 0.24784 0.24847 0.24979 Eigenvalues --- 0.25080 0.25125 0.25813 0.26204 0.26587 Eigenvalues --- 0.27460 0.29322 0.29434 0.29481 0.31110 Eigenvalues --- 0.32548 0.33533 0.34407 0.34470 0.34520 Eigenvalues --- 0.34583 0.34693 0.34800 0.35317 0.35371 Eigenvalues --- 0.35416 0.35444 0.35479 0.35492 0.35621 Eigenvalues --- 0.35696 0.35965 0.36069 0.36333 0.37199 Eigenvalues --- 0.39621 0.40416 0.41029 0.41852 0.42346 Eigenvalues --- 0.42878 0.44332 0.45360 0.45809 0.46539 Eigenvalues --- 0.46765 0.46831 0.47511 0.47541 0.47870 Eigenvalues --- 0.48010 0.48586 0.49150 0.50820 0.51415 Eigenvalues --- 0.52336 0.53758 0.54124 0.56104 0.59245 Eigenvalues --- 0.63774 0.67503 1.26085 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.34094461D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96240819D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 -0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 -0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -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=-9.395791D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965469 7.979391 6.699118 2 9 0 -1.993586 10.817058 2.790058 3 9 0 2.391080 9.345646 -0.041700 4 8 0 1.083797 8.428312 4.480285 5 7 0 1.110953 11.214350 5.090828 6 7 0 2.125215 10.941053 5.939609 7 7 0 2.681776 12.650530 4.565857 8 7 0 -0.489283 7.380109 6.492278 9 7 0 3.766231 4.199922 11.972469 10 6 0 3.039712 11.827075 5.584910 11 6 0 1.460311 12.231185 4.281564 12 6 0 -0.109732 10.439017 5.114066 13 6 0 -0.053226 9.196320 4.182439 14 6 0 -1.352497 8.344418 4.379584 15 6 0 -1.369603 7.119274 3.455853 16 6 0 -1.475247 7.895612 5.810158 17 6 0 -2.183635 7.277657 8.054229 18 6 0 -0.864001 7.030442 7.772138 19 6 0 2.981160 4.681980 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110538 6.363058 10.063675 22 6 0 0.820058 5.787229 10.912891 23 6 0 2.016351 5.273839 10.389999 24 6 0 2.265933 5.345784 9.012362 25 6 0 1.325522 5.921020 8.171986 26 6 0 0.071675 9.646019 2.730612 27 6 0 1.188209 9.284997 1.974455 28 6 0 1.302799 9.709726 0.659451 29 6 0 0.338854 10.493382 0.044094 30 6 0 -0.779690 10.860658 0.785680 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997086 11.884016 6.085697 33 1 0 0.802712 12.631584 3.522668 34 1 0 0.898810 7.980884 5.329979 35 1 0 -2.210899 8.979279 4.143884 36 1 0 -2.733830 7.070001 8.960798 37 1 0 -1.020621 6.776498 10.485655 38 1 0 0.630894 5.740000 11.979865 39 1 0 3.190900 4.948752 8.607953 40 1 0 1.514030 5.969861 7.105426 41 1 0 1.960923 8.672308 2.421530 42 1 0 0.461933 10.806429 -0.986571 43 1 0 -1.566284 11.471867 0.357105 44 1 0 -0.941654 11.087916 4.835975 45 1 0 -0.251921 10.115138 6.146430 46 1 0 -0.489819 6.497030 3.635496 47 1 0 -2.264908 6.519238 3.637492 48 1 0 -1.371358 7.427246 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927237 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795711 0.000000 5 N 5.446906 3.884527 5.610136 2.852281 0.000000 6 N 5.938297 5.186480 6.196134 3.086753 1.350499 7 N 7.632937 5.326734 5.677705 4.515305 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384772 9 N 9.349246 12.699553 13.141909 9.011524 10.178885 10 C 7.218610 5.845119 6.183603 4.073989 2.083184 11 C 6.596200 4.019173 5.280462 3.826630 1.345701 12 C 4.088690 3.015432 5.833647 2.422627 1.446290 13 C 4.036800 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715556 3.808707 5.597531 2.963480 5.059244 16 C 1.737249 4.233736 7.162075 2.932752 4.268476 17 C 1.714649 6.346257 9.526209 4.977268 5.927362 18 C 2.543235 6.358895 8.775636 4.072377 5.347425 19 C 8.188894 11.583015 12.242487 7.976890 9.179142 20 C 3.982879 7.642661 9.472172 4.749098 6.060095 21 C 4.699298 8.734385 10.829244 6.071733 7.053813 22 C 6.073852 9.959728 11.624694 6.958685 7.964589 23 C 6.764698 10.225750 11.204480 6.763510 8.011905 24 C 6.297186 9.316405 9.899020 5.607062 7.152096 25 C 4.981851 7.997050 8.962595 4.469183 6.128533 26 C 5.267916 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666082 28 C 7.595377 4.078214 1.344813 4.035933 4.683780 29 C 7.843982 3.617370 2.352932 4.949672 5.156109 30 C 6.931673 2.343710 3.610207 4.799895 4.715286 31 C 5.611303 1.354449 4.068829 3.688062 3.682867 32 H 8.006220 6.920100 6.824043 4.796508 3.125377 33 H 6.777310 3.412990 5.101472 4.320131 2.136046 34 H 4.099658 4.781322 5.739720 0.977953 3.249231 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257163 10.606047 6.041049 6.850887 37 H 4.423488 8.746141 11.360696 6.574308 7.303581 38 H 6.770154 10.822059 12.673475 7.979714 8.812366 39 H 7.122451 9.755194 9.735958 5.795245 7.480245 40 H 4.926379 7.377065 7.952770 3.622216 5.632561 41 H 6.561040 4.513747 2.589579 2.251080 3.782801 42 H 8.877446 4.504732 2.597744 5.994053 6.125553 43 H 7.374025 2.555508 4.510054 5.769469 5.444451 44 H 4.150911 2.316399 6.159085 3.361913 2.072228 45 H 3.497174 3.845949 6.772778 2.721316 2.044502 46 H 4.208565 4.651744 5.471376 2.630549 5.189757 47 H 3.463580 4.388965 6.572919 3.945718 5.962609 48 H 4.611341 3.467619 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452119 6.445467 0.000000 9 N 9.194084 11.289231 7.632528 0.000000 10 C 1.321798 1.358184 5.749141 9.975079 0.000000 11 C 2.203554 1.322365 5.676364 11.356429 2.087228 12 C 2.434862 3.603310 3.376455 10.049234 3.473816 13 C 3.298083 4.422535 2.970543 10.011834 4.295819 14 C 4.612015 5.903614 2.477601 10.051375 5.733516 15 C 5.743588 6.945544 3.172203 10.364948 6.792520 16 C 4.717499 6.437264 1.305051 8.894116 5.990992 17 C 6.038070 8.044174 2.306734 7.760539 7.353781 18 C 5.252281 7.378222 1.378668 6.862484 6.559773 19 C 8.260733 10.412964 6.486680 1.163207 9.126259 20 C 5.642885 7.882521 2.462903 5.393134 6.868960 21 C 6.554735 8.806550 3.732655 4.832391 7.735560 22 C 7.280032 9.531828 4.877854 3.510297 8.354279 23 C 7.206603 9.422260 5.089872 2.592218 8.190302 24 C 6.385033 8.561755 4.252119 3.510859 7.372468 25 C 5.551914 7.754347 2.871215 4.833519 6.671798 26 C 4.023904 4.382675 4.427093 11.345556 4.659749 27 C 4.398062 4.502546 5.182017 11.509321 4.788069 28 C 5.483849 5.080345 6.531503 12.822278 5.635616 29 C 6.176456 5.530724 7.208145 13.915484 6.306664 30 C 5.916749 5.429099 6.690577 13.790397 6.209218 31 C 4.909437 4.874147 5.366030 12.572106 5.435011 32 H 2.101052 2.151162 6.370086 9.682597 1.081941 33 H 3.232416 2.149299 6.169751 12.299371 3.147101 34 H 3.261644 5.056525 1.907530 8.163360 4.409267 35 H 5.086755 6.131428 3.322087 10.947835 6.144543 36 H 6.908180 8.932335 3.350784 7.717404 8.207323 37 H 6.921440 9.124473 4.073540 5.635896 8.124773 38 H 8.109787 10.340651 5.835955 3.493170 9.151521 39 H 6.645556 8.712929 4.891965 3.494528 7.514850 40 H 5.142512 7.241849 2.525472 5.647407 6.240723 41 H 4.189401 4.576463 4.923848 10.699618 4.596010 42 H 7.124367 6.257624 8.281163 14.916469 7.132392 43 H 6.713664 6.094986 7.452702 14.704883 6.976483 44 H 3.262708 3.955246 4.086051 10.978989 4.118073 45 H 2.525013 4.187243 2.767008 9.223777 3.752450 46 H 5.647715 6.984994 2.990156 9.638247 6.683351 47 H 6.642694 7.932483 3.470410 10.546360 7.752713 48 H 6.086790 6.954805 4.179245 11.326960 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901004 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969526 2.522588 1.504339 2.481252 17 C 7.214484 4.789555 4.817746 3.915583 4.672557 18 C 6.680888 4.387785 4.270167 3.670775 4.346704 19 C 10.393950 8.972064 8.928116 8.919971 9.263380 20 C 7.399995 5.369004 5.282848 4.933551 5.478299 21 C 8.386613 6.411869 6.528368 6.146311 6.769077 22 C 9.268710 7.491997 7.594966 7.344612 7.885199 23 C 9.275064 7.683408 7.629076 7.543387 7.934273 24 C 8.392748 6.839702 6.597975 6.599052 6.872931 25 C 7.414292 5.641199 5.342754 5.237076 5.562501 26 C 3.319163 2.518453 1.525002 2.538019 2.997949 27 C 3.751909 3.587976 2.534604 3.622778 3.664328 28 C 4.416137 4.729767 3.809702 4.770120 4.655324 29 C 4.715271 5.090069 4.354538 5.125933 5.093480 30 C 4.372316 4.400175 3.851719 4.424445 4.634197 31 C 3.676386 3.114031 2.564716 3.127938 3.614973 32 H 3.132196 4.460723 5.220261 6.637591 7.643311 33 H 1.081055 2.858750 3.601246 4.874323 5.925283 34 H 4.413560 2.665744 1.923670 2.470586 3.066010 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131658 5.747478 5.877039 4.951741 5.671680 37 H 8.625507 6.564886 6.820698 6.312893 7.046800 38 H 10.103823 8.352753 8.556519 8.275331 8.863586 39 H 8.645601 7.296878 6.939118 7.074752 7.214810 40 H 6.868861 5.155141 4.627113 4.613645 4.791228 41 H 4.046720 3.828658 2.726203 3.862673 3.817610 42 H 5.547967 6.138368 5.438428 6.176509 6.056795 43 H 5.013803 5.081043 4.701132 5.099703 5.346587 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177376 2.732849 4.178949 46 H 6.091054 4.227280 2.788534 2.170420 1.092464 47 H 6.849703 4.710597 3.515007 2.171285 1.092981 48 H 5.882897 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424894 23 C 6.327708 5.206822 4.270279 1.429010 2.800917 24 C 5.545463 4.944574 3.764667 2.452432 2.425319 25 C 4.161917 3.764109 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756190 10.290605 6.763102 27 C 4.872063 7.236187 6.550398 10.519818 7.365669 28 C 6.126853 8.529532 7.903411 11.853928 8.745430 29 C 6.579275 8.992559 8.553449 12.907456 9.546682 30 C 5.875429 8.224401 7.967952 12.731053 9.097489 31 C 4.534315 6.862765 6.616149 11.491818 7.770046 32 H 6.777146 7.955814 7.073290 8.927412 7.172795 33 H 5.731591 7.623507 7.225560 11.306804 8.092717 34 H 2.423631 4.173432 3.158320 7.100101 3.772272 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829014 2.741458 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187452 5.883539 4.634031 2.675956 3.408612 40 H 3.784443 4.035255 2.687819 4.592466 2.152602 41 H 4.888079 7.130899 6.269365 9.753097 6.897773 42 H 7.643365 10.059191 9.629702 13.924450 10.616716 43 H 6.521784 8.787391 8.671919 13.627369 9.876297 44 H 3.380024 5.139821 5.009010 9.885453 6.130860 45 H 2.556540 3.927151 3.540186 8.132907 4.485794 46 H 2.766994 4.796206 4.187643 8.573816 5.083992 47 H 2.690436 4.482117 4.395358 9.435810 5.582032 48 H 3.436360 5.706862 5.403215 10.241549 6.526202 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036469 9.077446 9.031275 7.922574 6.712399 27 C 8.698272 9.605496 9.359304 8.137016 7.052984 28 C 10.081524 10.988724 10.717733 9.473264 8.413857 29 C 10.846821 11.853700 11.708774 10.518614 9.377774 30 C 10.332345 11.439374 11.457457 10.361851 9.131783 31 C 8.978978 10.110005 10.189890 9.146958 7.885059 32 H 7.948450 8.400364 8.132943 7.369581 6.859094 33 H 9.105669 10.072780 10.137532 9.239082 8.180535 34 H 5.103334 5.998936 5.846434 4.729981 3.535835 35 H 6.804414 8.074364 8.403206 7.546283 6.171291 36 H 2.932195 4.252799 5.275702 5.288971 4.291937 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084641 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247785 9.040380 8.663092 7.389037 6.406330 42 H 11.923891 12.919668 12.745670 11.534804 10.415957 43 H 11.065108 12.224335 12.325168 11.275117 10.012333 44 H 7.095342 8.254079 8.567407 7.791207 6.554836 45 H 5.426131 6.526797 6.825768 6.107363 4.917502 46 H 6.440752 7.428330 7.307557 6.150628 4.920061 47 H 6.779493 7.936264 8.091758 7.127043 5.814696 48 H 7.831981 8.935014 8.935032 7.822226 6.540011 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627973 5.616671 6.436681 7.198437 7.207983 33 H 3.174172 3.707454 4.121329 4.109446 3.623710 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766228 4.043985 5.002089 5.059844 4.106760 36 H 7.302187 8.312495 9.600775 10.033371 9.220645 37 H 8.340740 9.143961 10.514579 11.166450 10.527484 38 H 10.055764 10.629479 12.015071 12.850781 12.390345 39 H 8.144754 8.174172 9.455711 10.593242 10.578476 40 H 5.893515 6.117446 7.455320 8.467922 8.313858 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995528 4.059897 45 H 3.463033 4.490934 5.717381 6.142523 5.438012 46 H 3.324187 3.653436 4.731990 5.436515 5.219839 47 H 4.007345 4.726429 5.637063 5.957005 5.402466 48 H 2.666408 3.192195 3.926364 4.232195 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472043 0.000000 33 H 3.117170 4.163172 0.000000 34 H 4.434974 5.040323 4.990453 0.000000 35 H 2.835356 7.123707 4.775677 3.474752 0.000000 36 H 7.860921 8.760490 8.544682 5.216189 5.207827 37 H 9.150397 8.403794 9.278457 5.631674 6.818142 38 H 11.044745 9.155403 10.910895 7.022415 8.942668 39 H 9.441239 7.423584 9.517851 5.019224 8.084089 40 H 7.126869 6.494816 7.597413 2.752257 5.630490 41 H 3.369651 5.280828 4.269640 3.172575 4.523807 42 H 3.390748 7.979691 4.876531 6.933496 6.066636 43 H 2.136503 7.996106 4.120421 6.556914 4.579106 44 H 2.813041 5.156232 2.674041 3.644859 2.556624 45 H 4.109388 4.602899 3.785351 2.558478 3.022906 46 H 4.246923 7.426669 6.270257 2.646014 3.063027 47 H 4.426128 8.601577 6.839902 3.874279 2.512201 48 H 3.062288 7.887489 5.749385 3.741838 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312232 0.000000 38 H 4.712222 2.456521 0.000000 39 H 6.302906 4.960175 4.306913 0.000000 40 H 4.764139 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804193 10.086088 7.324585 5.426032 42 H 11.096122 12.249501 13.922130 11.567823 9.485763 43 H 9.734635 11.177287 13.144217 11.543757 9.235813 44 H 6.030730 7.107281 9.061362 8.306332 6.113532 45 H 4.832535 5.528679 7.345077 6.678597 4.606688 46 H 5.807127 6.876375 8.453259 6.377318 4.041502 47 H 5.372226 6.965039 8.864991 7.545710 5.158367 48 H 6.703007 8.111958 9.924058 8.087234 5.702666 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995943 4.538486 0.000000 45 H 4.566543 7.201887 6.089708 1.771813 0.000000 46 H 3.494522 6.390637 6.054389 4.766712 4.410452 47 H 4.896113 6.870053 5.981434 4.905119 4.824664 48 H 3.557313 5.128276 4.538819 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692521122 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000015 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 1644. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3152 1521. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000050 0.000000680 0.000000374 2 9 0.000000322 0.000001098 0.000000657 3 9 -0.000000426 0.000000344 -0.000000117 4 8 -0.000000097 -0.000000056 -0.000000137 5 7 0.000000597 -0.000000310 0.000000477 6 7 0.000000681 -0.000000499 0.000000124 7 7 0.000001256 -0.000000537 0.000000508 8 7 -0.000000145 0.000000075 -0.000000177 9 7 -0.000000437 -0.000002035 -0.000001168 10 6 0.000000932 -0.000000674 0.000000138 11 6 0.000000883 -0.000000176 0.000000511 12 6 0.000000546 0.000000237 0.000000356 13 6 -0.000000018 0.000000344 0.000000176 14 6 -0.000000179 0.000000629 0.000000168 15 6 -0.000000669 0.000000837 -0.000000015 16 6 -0.000000182 0.000000420 0.000000149 17 6 -0.000000097 0.000000293 0.000000086 18 6 -0.000000165 -0.000000043 -0.000000097 19 6 -0.000000313 -0.000001739 -0.000000909 20 6 -0.000000174 -0.000000486 -0.000000361 21 6 -0.000000077 -0.000000657 -0.000000281 22 6 -0.000000166 -0.000001037 -0.000000497 23 6 -0.000000269 -0.000001322 -0.000000740 24 6 -0.000000437 -0.000001125 -0.000000799 25 6 -0.000000404 -0.000000693 -0.000000595 26 6 -0.000000014 0.000000526 0.000000209 27 6 -0.000000204 0.000000330 0.000000034 28 6 -0.000000293 0.000000567 0.000000048 29 6 -0.000000090 0.000000893 0.000000343 30 6 0.000000086 0.000001084 0.000000564 31 6 0.000000100 0.000000927 0.000000424 32 1 0.000000982 -0.000001134 0.000000104 33 1 0.000000870 0.000000231 0.000000574 34 1 -0.000000164 -0.000000153 -0.000000118 35 1 -0.000000021 0.000000941 0.000000392 36 1 0.000000011 0.000000279 0.000000108 37 1 0.000000133 -0.000000490 -0.000000124 38 1 0.000000008 -0.000001186 -0.000000494 39 1 -0.000000598 -0.000001317 -0.000000952 40 1 -0.000000498 -0.000000603 -0.000000558 41 1 -0.000000327 0.000000050 -0.000000157 42 1 -0.000000148 0.000001046 0.000000372 43 1 0.000000205 0.000001388 0.000000724 44 1 0.000000643 0.000000460 0.000000612 45 1 0.000000529 0.000000046 0.000000318 46 1 -0.000000773 0.000000535 -0.000000234 47 1 -0.000000772 0.000001030 -0.000000027 48 1 -0.000000677 0.000000984 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002035 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000033 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= 4.41D-11 DEPred=-9.40D-12 R=-4.69D+00 Trust test=-4.69D+00 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.90106274D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235425D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.01324 D103 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 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=-8.062836D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979385 6.699118 2 9 0 -1.993587 10.817063 2.790058 3 9 0 2.391072 9.345638 -0.041703 4 8 0 1.083792 8.428311 4.480284 5 7 0 1.110960 11.214343 5.090830 6 7 0 2.125212 10.941046 5.939623 7 7 0 2.681802 12.650502 4.565856 8 7 0 -0.489285 7.380114 6.492279 9 7 0 3.766242 4.199943 11.972470 10 6 0 3.039720 11.827055 5.584922 11 6 0 1.460335 12.231166 4.281558 12 6 0 -0.109731 10.439019 5.114064 13 6 0 -0.053230 9.196321 4.182438 14 6 0 -1.352503 8.344423 4.379585 15 6 0 -1.369615 7.119280 3.455853 16 6 0 -1.475251 7.895615 5.810159 17 6 0 -2.183640 7.277650 8.054227 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981169 4.681997 11.262305 20 6 0 0.123672 6.433772 8.681939 21 6 0 -0.110553 6.363030 10.063670 22 6 0 0.820046 5.787205 10.912887 23 6 0 2.016357 5.273851 10.389999 24 6 0 2.265952 5.345826 9.012366 25 6 0 1.325538 5.921057 8.171990 26 6 0 0.071670 9.646019 2.730611 27 6 0 1.188203 9.284993 1.974453 28 6 0 1.302793 9.709721 0.659449 29 6 0 0.338849 10.493380 0.044092 30 6 0 -0.779692 10.860660 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997091 11.883993 6.085717 33 1 0 0.802747 12.631562 3.522651 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210903 8.979287 4.143888 36 1 0 -2.733835 7.069991 8.960795 37 1 0 -1.020650 6.776440 10.485648 38 1 0 0.630870 5.739952 11.979858 39 1 0 3.190932 4.948821 8.607959 40 1 0 1.514057 5.969921 7.105433 41 1 0 1.960916 8.672302 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566286 11.471870 0.357105 44 1 0 -0.941647 11.087924 4.835972 45 1 0 -0.251924 10.115141 6.146428 46 1 0 -0.489831 6.497034 3.635492 47 1 0 -2.264920 6.519245 3.637494 48 1 0 -1.371372 7.427253 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927244 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639108 4.246559 4.795710 0.000000 5 N 5.446914 3.884533 5.610138 2.852276 0.000000 6 N 5.938297 5.186486 6.196150 3.086756 1.350499 7 N 7.632947 5.326746 5.677698 4.515291 2.192189 8 N 2.556056 5.270862 7.406258 2.760691 4.384765 9 N 9.349247 12.699551 13.141903 9.011520 10.178865 10 C 7.218613 5.845129 6.183615 4.073983 2.083185 11 C 6.596213 4.019183 5.280448 3.826614 1.345701 12 C 4.088700 3.015433 5.833647 2.422627 1.446290 13 C 4.036804 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879164 2.439818 3.848501 15 C 3.715550 3.808704 5.597529 2.963482 5.059244 16 C 1.737249 4.233738 7.162074 2.932752 4.268475 17 C 1.714648 6.346262 9.526209 4.977269 5.927366 18 C 2.543235 6.358898 8.775635 4.072377 5.347423 19 C 8.188895 11.583013 12.242482 7.976886 9.179124 20 C 3.982879 7.642662 9.472169 4.749097 6.060087 21 C 4.699297 8.734395 10.829250 6.071742 7.053827 22 C 6.073851 9.959736 11.624698 6.958691 7.964597 23 C 6.764699 10.225749 11.204475 6.763507 8.011890 24 C 6.297188 9.316396 9.899006 5.607048 7.152059 25 C 4.981853 7.997041 8.962582 4.469168 6.128497 26 C 5.267919 2.374904 3.627062 2.359779 3.018344 27 C 6.424960 3.624395 2.348501 2.650282 3.666083 28 C 7.595379 4.078214 1.344813 4.035933 4.683783 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931677 2.343710 3.610208 4.799895 4.715292 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006219 6.920110 6.824062 4.796505 3.125377 33 H 6.777329 3.413002 5.101441 4.320112 2.136046 34 H 4.099659 4.781322 5.739720 0.977953 3.249223 35 H 2.845766 2.292925 6.231497 3.357343 4.114237 36 H 2.448639 7.257169 10.606046 6.041050 6.850893 37 H 4.423486 8.746162 11.360711 6.574325 7.303616 38 H 6.770153 10.822072 12.673484 7.979725 8.812386 39 H 7.122453 9.755177 9.735936 5.795222 7.480191 40 H 4.926382 7.377047 7.952747 3.622185 5.632502 41 H 6.561039 4.513747 2.589579 2.251079 3.782800 42 H 8.877449 4.504732 2.597744 5.994052 6.125558 43 H 7.374030 2.555508 4.510054 5.769469 5.444458 44 H 4.150929 2.316399 6.159082 3.361913 2.072229 45 H 3.497181 3.845946 6.772779 2.721318 2.044502 46 H 4.208560 4.651741 5.471372 2.630550 5.189754 47 H 3.463571 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467615 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452108 6.445455 0.000000 9 N 9.194057 11.289193 7.632529 0.000000 10 C 1.321798 1.358184 5.749127 9.975041 0.000000 11 C 2.203554 1.322366 5.676355 11.356402 2.087228 12 C 2.434862 3.603310 3.376454 10.049227 3.473816 13 C 3.298087 4.422530 2.970541 10.011830 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733515 15 C 5.743590 6.945538 3.172206 10.364955 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990987 17 C 6.038065 8.044178 2.306734 7.760541 7.353778 18 C 5.252271 7.378215 1.378668 6.862484 6.559762 19 C 8.260708 10.412930 6.486681 1.163207 9.126224 20 C 5.642870 7.882505 2.462903 5.393135 6.868941 21 C 6.554742 8.806561 3.732658 4.832391 7.735566 22 C 7.280034 9.531830 4.877856 3.510297 8.354278 23 C 7.206580 9.422231 5.089873 2.592218 8.190270 24 C 6.384986 8.561698 4.252117 3.510859 7.372410 25 C 5.551868 7.754295 2.871213 4.833520 6.671743 26 C 4.023915 4.382674 4.427092 11.345552 4.659757 27 C 4.398076 4.502540 5.182015 11.509316 4.788077 28 C 5.483865 5.080342 6.531502 12.822273 5.635628 29 C 6.176470 5.530729 7.208145 13.915480 6.306678 30 C 5.916762 5.429108 6.690576 13.790393 6.209232 31 C 4.909447 4.874154 5.366030 12.572102 5.435022 32 H 2.101052 2.151162 6.370070 9.682550 1.081941 33 H 3.232416 2.149299 6.169745 12.299348 3.147101 34 H 3.261639 5.056508 1.907528 8.163357 4.409255 35 H 5.086753 6.131430 3.322087 10.947834 6.144543 36 H 6.908176 8.932341 3.350784 7.717407 8.207321 37 H 6.921469 9.124510 4.073545 5.635895 8.124804 38 H 8.109801 10.340669 5.835958 3.493170 9.151535 39 H 6.645491 8.712847 4.891962 3.494528 7.514768 40 H 5.142443 7.241771 2.525467 5.647407 6.240644 41 H 4.189414 4.576450 4.923845 10.699612 4.596015 42 H 7.124382 6.257629 8.281162 14.916464 7.132407 43 H 6.713676 6.094999 7.452702 14.704880 6.976498 44 H 3.262706 3.955250 4.086055 10.978985 4.118074 45 H 2.525008 4.187244 2.767007 9.223773 3.752448 46 H 5.647718 6.984984 2.990160 9.638256 6.683348 47 H 6.642694 7.932479 3.470413 10.546369 7.752711 48 H 6.086796 6.954801 4.179248 11.326967 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214493 4.789563 4.817748 3.915583 4.672554 18 C 6.680885 4.387788 4.270168 3.670775 4.346705 19 C 10.393926 8.972058 8.928113 8.919972 9.263387 20 C 7.399986 5.369005 5.282847 4.933551 5.478302 21 C 8.386628 6.411887 6.528378 6.146314 6.769076 22 C 9.268717 7.492010 7.594973 7.344615 7.885200 23 C 9.275044 7.683404 7.629074 7.543388 7.934279 24 C 8.392703 6.839682 6.597963 6.599050 6.872941 25 C 7.414250 5.641179 5.342741 5.237074 5.562511 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751896 3.587976 2.534604 3.622778 3.664327 28 C 4.416127 4.729767 3.809702 4.770120 4.655322 29 C 4.715267 5.090069 4.354538 5.125933 5.093478 30 C 4.372319 4.400175 3.851719 4.424446 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614971 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874321 5.925274 34 H 4.413545 2.665743 1.923669 2.470587 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131669 5.747487 5.877041 4.951741 5.671676 37 H 8.625546 6.564920 6.820717 6.312900 7.046796 38 H 10.103845 8.352775 8.556531 8.275336 8.863584 39 H 8.645534 7.296846 6.939098 7.074748 7.214823 40 H 6.868795 5.155103 4.627088 4.613640 4.791244 41 H 4.046702 3.828658 2.726203 3.862672 3.817609 42 H 5.547963 6.138367 5.438428 6.176510 6.056794 43 H 5.013810 5.081043 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732847 4.178949 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756190 10.290602 6.763101 27 C 4.872063 7.236187 6.550398 10.519814 7.365667 28 C 6.126853 8.529533 7.903410 11.853923 8.745428 29 C 6.579276 8.992561 8.553449 12.907452 9.546681 30 C 5.875431 8.224404 7.967953 12.731049 9.097489 31 C 4.534316 6.862768 6.616151 11.491815 7.770047 32 H 6.777139 7.955807 7.073275 8.927368 7.172771 33 H 5.731594 7.623521 7.225562 11.306783 8.092713 34 H 2.423631 4.173432 3.158319 7.100098 3.772270 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741453 2.729871 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784441 4.035260 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269363 9.753091 6.897770 42 H 7.643366 10.059193 9.629702 13.924446 10.616715 43 H 6.521786 8.787395 8.671921 13.627366 9.876298 44 H 3.380031 5.139835 5.009018 9.885451 6.130864 45 H 2.556541 3.927159 3.540190 8.132905 4.485796 46 H 2.766994 4.796203 4.187645 8.573824 5.083996 47 H 2.690435 4.482111 4.395357 9.435818 5.582034 48 H 3.436360 5.706859 5.403216 10.241556 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036478 9.077453 9.031272 7.922562 6.712387 27 C 8.698280 9.605502 9.359301 8.137002 7.052971 28 C 10.081531 10.988729 10.717729 9.473251 8.413844 29 C 10.846830 11.853706 11.708771 10.518602 9.377762 30 C 10.332354 11.439381 11.457455 10.361839 9.131772 31 C 8.978987 10.110013 10.189888 9.146947 7.885048 32 H 7.948452 8.400357 8.132904 7.369514 6.859033 33 H 9.105688 10.072791 10.137516 9.239042 8.180498 34 H 5.103341 5.998941 5.846431 4.729969 3.535820 35 H 6.804417 8.074366 8.403206 7.546280 6.171288 36 H 2.932190 4.252797 5.275705 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663087 7.389022 6.406315 42 H 11.923899 12.919674 12.745666 11.534792 10.415946 43 H 11.065118 12.224342 12.325167 11.275106 10.012323 44 H 7.095363 8.254095 8.567406 7.791191 6.554820 45 H 5.426151 6.526813 6.825766 6.107346 4.917483 46 H 6.440752 7.428331 7.307565 6.150642 4.920074 47 H 6.779487 7.936261 8.091765 7.127059 5.814712 48 H 7.831981 8.935016 8.935038 7.822235 6.540020 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627983 5.616684 6.436698 7.198456 7.208000 33 H 3.174156 3.707427 4.121302 4.109428 3.623702 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302190 8.312496 9.600775 10.033373 9.220648 37 H 8.340758 9.143977 10.514595 11.166467 10.527502 38 H 10.055776 10.629490 12.015082 12.850792 12.390357 39 H 8.144734 8.174150 9.455689 10.593222 10.578457 40 H 5.893492 6.117422 7.455297 8.467901 8.313838 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995525 4.059895 45 H 3.463033 4.490934 5.717382 6.142523 5.438011 46 H 3.324184 3.653432 4.731986 5.436511 5.219835 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163172 0.000000 34 H 4.434974 5.040313 4.990437 0.000000 35 H 2.835358 7.123707 4.775681 3.474752 0.000000 36 H 7.860925 8.760482 8.544700 5.216189 5.207826 37 H 9.150416 8.403821 9.278500 5.631689 6.818149 38 H 11.044757 9.155412 10.910920 7.022425 8.942672 39 H 9.441220 7.423490 9.517789 5.019205 8.084084 40 H 7.126849 6.494731 7.597353 2.752227 5.630485 41 H 3.369651 5.280838 4.269610 3.172574 4.523808 42 H 3.390748 7.979712 4.876512 6.933496 6.066638 43 H 2.136503 7.996124 4.120422 6.556915 4.579108 44 H 2.813039 5.156232 2.674050 3.644859 2.556627 45 H 4.109387 4.602896 3.785355 2.558479 3.022901 46 H 4.246920 7.426668 6.270241 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874282 2.512202 48 H 3.062285 7.887494 5.749374 3.741842 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312219 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207929 8.804208 10.086098 7.324561 5.426004 42 H 11.096124 12.249517 13.922141 11.567802 9.485743 43 H 9.734639 11.177306 13.144229 11.543739 9.235795 44 H 6.030745 7.107319 9.061386 8.306305 6.113502 45 H 4.832544 5.528715 7.345101 6.678568 4.606651 46 H 5.807123 6.876371 8.453258 6.377336 4.041523 47 H 5.372218 6.965025 8.864983 7.545733 5.158394 48 H 6.703003 8.111956 9.924058 8.087246 5.702679 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995940 4.538484 0.000000 45 H 4.566545 7.201886 6.089707 1.771813 0.000000 46 H 3.494519 6.390633 6.054385 4.766714 4.410454 47 H 4.896112 6.870052 5.981433 4.905122 4.824663 48 H 3.557314 5.128275 4.538815 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293475 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695664871 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000012 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 915. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 915. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1352 736. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000036 0.000000728 0.000000289 2 9 0.000000306 0.000001096 0.000000678 3 9 -0.000000450 0.000000357 -0.000000112 4 8 -0.000000162 -0.000000045 -0.000000136 5 7 0.000000735 -0.000000083 0.000000227 6 7 0.000000825 -0.000000647 0.000000327 7 7 0.000000889 -0.000000563 0.000000376 8 7 -0.000000234 0.000000044 -0.000000054 9 7 -0.000000464 -0.000002027 -0.000001184 10 6 0.000000932 -0.000000792 0.000000199 11 6 0.000000932 0.000000025 0.000000492 12 6 0.000000452 0.000000100 0.000000368 13 6 0.000000073 0.000000328 0.000000150 14 6 -0.000000178 0.000000645 0.000000191 15 6 -0.000000616 0.000000803 -0.000000031 16 6 -0.000000078 0.000000466 0.000000074 17 6 0.000000005 0.000000266 0.000000082 18 6 -0.000000121 -0.000000081 -0.000000042 19 6 -0.000000132 -0.000001853 -0.000000764 20 6 -0.000000194 -0.000000480 -0.000000282 21 6 -0.000000042 -0.000000618 -0.000000416 22 6 -0.000000191 -0.000000994 -0.000000494 23 6 -0.000000432 -0.000001231 -0.000000816 24 6 -0.000000461 -0.000001126 -0.000000928 25 6 -0.000000451 -0.000000730 -0.000000534 26 6 -0.000000016 0.000000536 0.000000227 27 6 -0.000000201 0.000000354 0.000000004 28 6 -0.000000243 0.000000516 0.000000117 29 6 -0.000000108 0.000000918 0.000000319 30 6 0.000000094 0.000001099 0.000000496 31 6 0.000000127 0.000000901 0.000000502 32 1 0.000001017 -0.000001133 0.000000123 33 1 0.000000926 0.000000173 0.000000672 34 1 -0.000000190 -0.000000131 -0.000000152 35 1 -0.000000039 0.000000938 0.000000377 36 1 0.000000040 0.000000261 0.000000139 37 1 0.000000139 -0.000000444 -0.000000125 38 1 0.000000044 -0.000001173 -0.000000474 39 1 -0.000000599 -0.000001363 -0.000000932 40 1 -0.000000523 -0.000000624 -0.000000572 41 1 -0.000000331 0.000000064 -0.000000181 42 1 -0.000000147 0.000001044 0.000000368 43 1 0.000000195 0.000001387 0.000000730 44 1 0.000000641 0.000000469 0.000000556 45 1 0.000000527 0.000000058 0.000000376 46 1 -0.000000793 0.000000538 -0.000000243 47 1 -0.000000788 0.000001031 -0.000000017 48 1 -0.000000677 0.000000993 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002027 RMS 0.000000607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000041 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= -1.27D-11 DEPred=-8.06D-12 R= 1.58D+00 Trust test= 1.58D+00 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-3.25904061D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 -0.00000 0.00000 0.00000 0.00000 2.14388 A41 2.15705 0.00000 0.00000 -0.00000 -0.00000 2.15705 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 0.00000 -0.00000 -0.00000 2.24930 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11524 -0.00000 0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07542 -0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 0.00000 0.00000 -0.00000 -0.00000 2.09545 A59 2.09359 -0.00000 0.00000 0.00000 0.00000 2.09359 A60 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10899 0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 A73 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A74 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A75 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 A76 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A77 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11911 0.00000 0.00000 0.00000 0.00000 2.11911 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08132 A81 2.08307 -0.00000 0.00000 0.00000 0.00000 2.08307 A82 2.05228 0.00000 0.00000 -0.00000 -0.00000 2.05228 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14198 0.00000 0.00000 0.00000 0.00000 3.14198 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11675 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11245 -0.00000 0.00000 0.00000 0.00000 -3.11245 D5 1.28153 -0.00000 0.00000 0.00000 0.00000 1.28153 D6 -0.82131 0.00000 0.00000 0.00000 0.00000 -0.82131 D7 -2.92051 -0.00000 0.00000 0.00000 0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11642 -0.00000 0.00000 0.00000 0.00000 3.11642 D10 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D11 -3.13235 0.00000 0.00000 0.00000 0.00000 -3.13235 D12 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D13 0.03879 -0.00000 0.00000 -0.00000 -0.00000 0.03879 D14 -1.55501 0.00000 0.00000 0.00001 0.00001 -1.55499 D15 2.58200 0.00000 0.00000 0.00001 0.00001 2.58201 D16 0.54350 0.00000 0.00000 0.00001 0.00001 0.54352 D17 1.55411 0.00000 0.00000 0.00002 0.00002 1.55413 D18 -0.59207 0.00000 0.00000 0.00002 0.00002 -0.59205 D19 -2.63056 0.00000 0.00000 0.00002 0.00002 -2.63054 D20 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00194 -0.00000 0.00000 -0.00000 -0.00000 0.00194 D25 3.13150 -0.00000 0.00000 0.00000 0.00000 3.13150 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12396 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01391 -0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14158 0.00000 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0.01324 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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=-1.367305D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965469 7.979391 6.699118 2 9 0 -1.993586 10.817056 2.790058 3 9 0 2.391083 9.345650 -0.041698 4 8 0 1.083797 8.428311 4.480285 5 7 0 1.110951 11.214351 5.090829 6 7 0 2.125215 10.941053 5.939607 7 7 0 2.681771 12.650535 4.565859 8 7 0 -0.489283 7.380106 6.492277 9 7 0 3.766231 4.199920 11.972469 10 6 0 3.039709 11.827077 5.584908 11 6 0 1.460305 12.231189 4.281568 12 6 0 -0.109733 10.439015 5.114066 13 6 0 -0.053225 9.196318 4.182439 14 6 0 -1.352497 8.344416 4.379583 15 6 0 -1.369601 7.119272 3.455852 16 6 0 -1.475247 7.895610 5.810157 17 6 0 -2.183635 7.277658 8.054229 18 6 0 -0.864001 7.030442 7.772138 19 6 0 2.981160 4.681979 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110533 6.363068 10.063675 22 6 0 0.820063 5.787239 10.912892 23 6 0 2.016351 5.273838 10.389998 24 6 0 2.265928 5.345773 9.012360 25 6 0 1.325517 5.921009 8.171984 26 6 0 0.071676 9.646019 2.730612 27 6 0 1.188211 9.284998 1.974456 28 6 0 1.302802 9.709728 0.659453 29 6 0 0.338856 10.493384 0.044095 30 6 0 -0.779688 10.860658 0.785681 31 6 0 -0.892153 10.436132 2.099933 32 1 0 3.997085 11.884018 6.085693 33 1 0 0.802703 12.631589 3.522674 34 1 0 0.898810 7.980883 5.329979 35 1 0 -2.210898 8.979277 4.143882 36 1 0 -2.733829 7.070003 8.960798 37 1 0 -1.020612 6.776517 10.485656 38 1 0 0.630903 5.740018 11.979867 39 1 0 3.190890 4.948732 8.607950 40 1 0 1.514021 5.969842 7.105423 41 1 0 1.960925 8.672310 2.421531 42 1 0 0.461936 10.806431 -0.986569 43 1 0 -1.566283 11.471866 0.357105 44 1 0 -0.941655 11.087914 4.835976 45 1 0 -0.251922 10.115135 6.146431 46 1 0 -0.489817 6.497029 3.635495 47 1 0 -2.264906 6.519235 3.637490 48 1 0 -1.371355 7.427244 2.407450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927235 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795711 0.000000 5 N 5.446903 3.884526 5.610135 2.852282 0.000000 6 N 5.938296 5.186479 6.196129 3.086753 1.350499 7 N 7.632934 5.326732 5.677706 4.515308 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384773 9 N 9.349247 12.699553 13.141909 9.011524 10.178886 10 C 7.218609 5.845117 6.183599 4.073990 2.083184 11 C 6.596196 4.019172 5.280465 3.826634 1.345701 12 C 4.088687 3.015432 5.833647 2.422628 1.446290 13 C 4.036799 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008576 5.879165 2.439817 3.848502 15 C 3.715558 3.808707 5.597532 2.963480 5.059245 16 C 1.737249 4.233736 7.162075 2.932752 4.268476 17 C 1.714649 6.346255 9.526210 4.977267 5.927359 18 C 2.543235 6.358894 8.775636 4.072376 5.347424 19 C 8.188894 11.583015 12.242487 7.976890 9.179143 20 C 3.982879 7.642660 9.472172 4.749097 6.060094 21 C 4.699298 8.734381 10.829241 6.071729 7.053805 22 C 6.073852 9.959725 11.624691 6.958681 7.964583 23 C 6.764698 10.225750 11.204480 6.763510 8.011906 24 C 6.297185 9.316407 9.899023 5.607065 7.152103 25 C 4.981850 7.997053 8.962598 4.469187 6.128541 26 C 5.267915 2.374904 3.627062 2.359779 3.018340 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035933 4.683779 29 C 7.843982 3.617370 2.352932 4.949672 5.156108 30 C 6.931672 2.343710 3.610207 4.799895 4.715285 31 C 5.611303 1.354449 4.068829 3.688062 3.682867 32 H 8.006220 6.920099 6.824037 4.796508 3.125377 33 H 6.777305 3.412989 5.101480 4.320137 2.136046 34 H 4.099658 4.781322 5.739720 0.977953 3.249232 35 H 2.845765 2.292923 6.231496 3.357343 4.114237 36 H 2.448641 7.257162 10.606047 6.041048 6.850884 37 H 4.423488 8.746135 11.360691 6.574302 7.303567 38 H 6.770154 10.822054 12.673470 7.979709 8.812355 39 H 7.122450 9.755198 9.735964 5.795250 7.480259 40 H 4.926378 7.377070 7.952777 3.622224 5.632577 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994053 6.125552 43 H 7.374024 2.555508 4.510054 5.769469 5.444450 44 H 4.150907 2.316399 6.159085 3.361913 2.072228 45 H 3.497171 3.845949 6.772778 2.721316 2.044503 46 H 4.208567 4.651744 5.471378 2.630548 5.189757 47 H 3.463583 4.388965 6.572920 3.945718 5.962609 48 H 4.611342 3.467619 4.882064 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452121 6.445469 0.000000 9 N 9.194087 11.289235 7.632528 0.000000 10 C 1.321798 1.358184 5.749143 9.975084 0.000000 11 C 2.203554 1.322365 5.676365 11.356431 2.087228 12 C 2.434862 3.603310 3.376454 10.049234 3.473816 13 C 3.298082 4.422536 2.970542 10.011834 4.295818 14 C 4.612015 5.903615 2.477601 10.051375 5.733516 15 C 5.743587 6.945545 3.172202 10.364948 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038069 8.044172 2.306734 7.760539 7.353780 18 C 5.252282 7.378222 1.378668 6.862484 6.559774 19 C 8.260736 10.412968 6.486681 1.163207 9.126263 20 C 5.642885 7.882521 2.462903 5.393134 6.868961 21 C 6.554727 8.806542 3.732654 4.832391 7.735553 22 C 7.280026 9.531821 4.877854 3.510297 8.354274 23 C 7.206605 9.422263 5.089872 2.592218 8.190305 24 C 6.385043 8.561766 4.252119 3.510859 7.372480 25 C 5.551924 7.754358 2.871216 4.833520 6.671810 26 C 4.023902 4.382675 4.427093 11.345556 4.659747 27 C 4.398059 4.502546 5.182017 11.509321 4.788066 28 C 5.483845 5.080345 6.531503 12.822278 5.635612 29 C 6.176452 5.530723 7.208145 13.915484 6.306660 30 C 5.916746 5.429098 6.690576 13.790397 6.209215 31 C 4.909435 4.874146 5.366030 12.572106 5.435009 32 H 2.101052 2.151162 6.370088 9.682602 1.081941 33 H 3.232417 2.149299 6.169752 12.299373 3.147101 34 H 3.261644 5.056528 1.907530 8.163360 4.409268 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908179 8.932331 3.350784 7.717403 8.207322 37 H 6.921427 9.124457 4.073538 5.635896 8.124758 38 H 8.109776 10.340639 5.835954 3.493171 9.151510 39 H 6.645572 8.712949 4.891966 3.494528 7.514870 40 H 5.142530 7.241870 2.525474 5.647407 6.240744 41 H 4.189397 4.576464 4.923848 10.699618 4.596007 42 H 7.124363 6.257623 8.281163 14.916468 7.132388 43 H 6.713662 6.094984 7.452701 14.704883 6.976480 44 H 3.262708 3.955245 4.086050 10.978988 4.118073 45 H 2.525014 4.187243 2.767008 9.223776 3.752451 46 H 5.647714 6.984996 2.990155 9.638246 6.683351 47 H 6.642693 7.932484 3.470410 10.546360 7.752713 48 H 6.086788 6.954805 4.179244 11.326959 6.993730 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392792 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901006 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969525 2.522588 1.504339 2.481252 17 C 7.214481 4.789552 4.817745 3.915583 4.672559 18 C 6.680887 4.387783 4.270166 3.670775 4.346705 19 C 10.393953 8.972063 8.928116 8.919971 9.263380 20 C 7.399994 5.369002 5.282847 4.933550 5.478299 21 C 8.386605 6.411862 6.528364 6.146310 6.769078 22 C 9.268703 7.491991 7.594963 7.344611 7.885200 23 C 9.275065 7.683407 7.629075 7.543387 7.934272 24 C 8.392757 6.839706 6.597978 6.599052 6.872929 25 C 7.414302 5.641204 5.342757 5.237077 5.562499 26 C 3.319165 2.518453 1.525002 2.538019 2.997950 27 C 3.751912 3.587975 2.534604 3.622779 3.664329 28 C 4.416140 4.729767 3.809702 4.770121 4.655325 29 C 4.715273 5.090069 4.354538 5.125933 5.093481 30 C 4.372317 4.400176 3.851719 4.424445 4.634197 31 C 3.676387 3.114031 2.564716 3.127938 3.614974 32 H 3.132195 4.460723 5.220260 6.637591 7.643310 33 H 1.081055 2.858750 3.601248 4.874324 5.925286 34 H 4.413564 2.665745 1.923670 2.470586 3.066010 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131654 5.747475 5.877038 4.951741 5.671682 37 H 8.625492 6.564874 6.820691 6.312891 7.046802 38 H 10.103812 8.352744 8.556514 8.275330 8.863588 39 H 8.645617 7.296887 6.939123 7.074753 7.214807 40 H 6.868879 5.155151 4.627121 4.613646 4.791224 41 H 4.046724 3.828658 2.726203 3.862673 3.817611 42 H 5.547968 6.138367 5.438428 6.176509 6.056796 43 H 5.013803 5.081043 4.701132 5.099703 5.346587 44 H 2.717326 1.091099 2.189646 2.811381 4.223505 45 H 3.299563 1.091280 2.177377 2.732849 4.178949 46 H 6.091057 4.227280 2.788534 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882899 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433011 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597312 2.535712 1.469441 4.229928 0.000000 21 C 4.722663 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452352 2.424894 23 C 6.327708 5.206821 4.270278 1.429011 2.800917 24 C 5.545463 4.944573 3.764667 2.452433 2.425319 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290605 6.763101 27 C 4.872064 7.236187 6.550398 10.519818 7.365669 28 C 6.126853 8.529532 7.903411 11.853928 8.745429 29 C 6.579276 8.992558 8.553449 12.907456 9.546681 30 C 5.875429 8.224400 7.967951 12.731053 9.097489 31 C 4.534314 6.862764 6.616149 11.491818 7.770046 32 H 6.777148 7.955814 7.073292 8.927417 7.172797 33 H 5.731591 7.623502 7.225559 11.306806 8.092717 34 H 2.423631 4.173431 3.158319 7.100101 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829012 2.741460 2.729869 4.583061 2.163391 38 H 6.866423 5.069180 4.648109 2.675454 3.408064 39 H 6.187453 5.883538 4.634031 2.675956 3.408612 40 H 3.784444 4.035253 2.687818 4.592467 2.152602 41 H 4.888080 7.130899 6.269365 9.753096 6.897773 42 H 7.643366 10.059191 9.629702 13.924450 10.616715 43 H 6.521784 8.787390 8.671918 13.627369 9.876296 44 H 3.380022 5.139817 5.009007 9.885453 6.130857 45 H 2.556540 3.927148 3.540184 8.132907 4.485792 46 H 2.766994 4.796208 4.187643 8.573815 5.083991 47 H 2.690437 4.482119 4.395359 9.435810 5.582032 48 H 3.436360 5.706863 5.403215 10.241548 6.526202 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036465 9.077443 9.031274 7.922576 6.712402 27 C 8.698269 9.605493 9.359304 8.137018 7.052987 28 C 10.081520 10.988720 10.717732 9.473267 8.413860 29 C 10.846818 11.853697 11.708773 10.518617 9.377777 30 C 10.332341 11.439371 11.457457 10.361853 9.131785 31 C 8.978974 10.110002 10.189890 9.146960 7.885062 32 H 7.948443 8.400359 8.132947 7.369595 6.859107 33 H 9.105661 10.072773 10.137533 9.239091 8.180544 34 H 5.103330 5.998933 5.846433 4.729984 3.535838 35 H 6.804413 8.074362 8.403206 7.546284 6.171292 36 H 2.932196 4.252800 5.275702 5.288969 4.291935 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875421 3.411257 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247782 9.040377 8.663091 7.389040 6.406334 42 H 11.923888 12.919664 12.745669 11.534807 10.415960 43 H 11.065104 12.224331 12.325168 11.275119 10.012335 44 H 7.095334 8.254073 8.567406 7.791210 6.554840 45 H 5.426122 6.526791 6.825766 6.107367 4.917507 46 H 6.440753 7.428331 7.307557 6.150626 4.920058 47 H 6.779496 7.936267 8.091758 7.127040 5.814693 48 H 7.831981 8.935014 8.935031 7.822224 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627970 5.616667 6.436675 7.198431 7.207979 33 H 3.174176 3.707461 4.121336 4.109452 3.623713 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766228 4.043985 5.002089 5.059844 4.106760 36 H 7.302187 8.312495 9.600774 10.033371 9.220644 37 H 8.340734 9.143955 10.514573 11.166444 10.527477 38 H 10.055759 10.629475 12.015067 12.850776 12.390340 39 H 8.144759 8.174177 9.455716 10.593247 10.578481 40 H 5.893522 6.117453 7.455326 8.467928 8.313864 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995528 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324188 3.653437 4.731992 5.436516 5.219840 47 H 4.007345 4.726430 5.637064 5.957006 5.402466 48 H 2.666408 3.192196 3.926365 4.232196 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472040 0.000000 33 H 3.117172 4.163172 0.000000 34 H 4.434974 5.040325 4.990457 0.000000 35 H 2.835356 7.123707 4.775676 3.474752 0.000000 36 H 7.860920 8.760489 8.544677 5.216188 5.207827 37 H 9.150390 8.403780 9.278441 5.631668 6.818140 38 H 11.044740 9.155392 10.910884 7.022411 8.942667 39 H 9.441244 7.423606 9.517866 5.019229 8.084090 40 H 7.126875 6.494838 7.597430 2.752266 5.630492 41 H 3.369651 5.280823 4.269647 3.172575 4.523807 42 H 3.390748 7.979685 4.876536 6.933496 6.066636 43 H 2.136503 7.996103 4.120423 6.556915 4.579106 44 H 2.813041 5.156232 2.674039 3.644859 2.556623 45 H 4.109389 4.602900 3.785350 2.558478 3.022906 46 H 4.246923 7.426669 6.270261 2.646013 3.063027 47 H 4.426128 8.601576 6.839904 3.874278 2.512201 48 H 3.062288 7.887487 5.749388 3.741837 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312237 0.000000 38 H 4.712224 2.456521 0.000000 39 H 6.302904 4.960175 4.306913 0.000000 40 H 4.764136 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804187 10.086084 7.324590 5.426039 42 H 11.096122 12.249495 13.922125 11.567827 9.485769 43 H 9.734634 11.177281 13.144212 11.543761 9.235818 44 H 6.030726 7.107268 9.061352 8.306340 6.113541 45 H 4.832531 5.528665 7.345067 6.678605 4.606699 46 H 5.807129 6.876377 8.453261 6.377314 4.041496 47 H 5.372229 6.965044 8.864995 7.545705 5.158360 48 H 6.703009 8.111959 9.924059 8.087231 5.702663 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995943 4.538487 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494523 6.390638 6.054389 4.766711 4.410452 47 H 4.896114 6.870054 5.981434 4.905118 4.824664 48 H 3.557314 5.128277 4.538819 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692396693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000019 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 3.55D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2379 2270. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2213 1157. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000031 0.000000704 0.000000336 2 9 0.000000335 0.000001096 0.000000654 3 9 -0.000000423 0.000000338 -0.000000113 4 8 -0.000000130 -0.000000044 -0.000000059 5 7 0.000000728 -0.000000194 0.000000522 6 7 0.000000601 -0.000000538 0.000000021 7 7 0.000001201 -0.000000432 0.000000436 8 7 -0.000000128 0.000000050 -0.000000081 9 7 -0.000000372 -0.000002071 -0.000001109 10 6 0.000000947 -0.000000758 0.000000263 11 6 0.000000794 -0.000000296 0.000000438 12 6 0.000000551 0.000000303 0.000000382 13 6 -0.000000015 0.000000300 0.000000175 14 6 -0.000000180 0.000000651 0.000000142 15 6 -0.000000671 0.000000828 -0.000000031 16 6 -0.000000230 0.000000441 0.000000163 17 6 -0.000000039 0.000000269 0.000000100 18 6 -0.000000133 -0.000000030 -0.000000180 19 6 -0.000000530 -0.000001615 -0.000001103 20 6 -0.000000192 -0.000000479 -0.000000390 21 6 -0.000000032 -0.000000680 -0.000000231 22 6 -0.000000071 -0.000001080 -0.000000511 23 6 -0.000000227 -0.000001335 -0.000000743 24 6 -0.000000434 -0.000001143 -0.000000660 25 6 -0.000000381 -0.000000715 -0.000000563 26 6 -0.000000018 0.000000528 0.000000202 27 6 -0.000000224 0.000000336 0.000000052 28 6 -0.000000267 0.000000564 0.000000034 29 6 -0.000000107 0.000000892 0.000000344 30 6 0.000000066 0.000001093 0.000000575 31 6 0.000000115 0.000000915 0.000000431 32 1 0.000001031 -0.000001125 0.000000127 33 1 0.000000909 0.000000218 0.000000605 34 1 -0.000000145 -0.000000134 -0.000000179 35 1 -0.000000023 0.000000927 0.000000398 36 1 -0.000000014 0.000000281 0.000000117 37 1 0.000000114 -0.000000493 -0.000000122 38 1 -0.000000001 -0.000001186 -0.000000525 39 1 -0.000000623 -0.000001297 -0.000000954 40 1 -0.000000492 -0.000000597 -0.000000561 41 1 -0.000000330 0.000000048 -0.000000162 42 1 -0.000000148 0.000001050 0.000000364 43 1 0.000000211 0.000001388 0.000000720 44 1 0.000000641 0.000000443 0.000000630 45 1 0.000000527 0.000000037 0.000000291 46 1 -0.000000776 0.000000533 -0.000000234 47 1 -0.000000770 0.000001032 -0.000000025 48 1 -0.000000678 0.000000980 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000606 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 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= -1.64D-11 DEPred=-1.37D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-3.08107838D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 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D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.327791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979385 6.699118 2 9 0 -1.993588 10.817063 2.790058 3 9 0 2.391072 9.345638 -0.041704 4 8 0 1.083792 8.428312 4.480284 5 7 0 1.110960 11.214343 5.090830 6 7 0 2.125212 10.941047 5.939623 7 7 0 2.681802 12.650502 4.565857 8 7 0 -0.489285 7.380114 6.492279 9 7 0 3.766242 4.199943 11.972470 10 6 0 3.039720 11.827056 5.584923 11 6 0 1.460335 12.231165 4.281558 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053230 9.196321 4.182438 14 6 0 -1.352503 8.344423 4.379585 15 6 0 -1.369614 7.119279 3.455853 16 6 0 -1.475251 7.895615 5.810159 17 6 0 -2.183639 7.277650 8.054227 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981169 4.681997 11.262305 20 6 0 0.123672 6.433772 8.681939 21 6 0 -0.110552 6.363030 10.063670 22 6 0 0.820047 5.787206 10.912887 23 6 0 2.016357 5.273850 10.389999 24 6 0 2.265952 5.345825 9.012366 25 6 0 1.325538 5.921056 8.171990 26 6 0 0.071670 9.646019 2.730611 27 6 0 1.188203 9.284993 1.974453 28 6 0 1.302793 9.709721 0.659449 29 6 0 0.338849 10.493380 0.044092 30 6 0 -0.779693 10.860660 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883993 6.085718 33 1 0 0.802747 12.631562 3.522650 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210903 8.979287 4.143888 36 1 0 -2.733835 7.069992 8.960795 37 1 0 -1.020649 6.776442 10.485648 38 1 0 0.630871 5.739953 11.979858 39 1 0 3.190931 4.948819 8.607959 40 1 0 1.514056 5.969919 7.105433 41 1 0 1.960916 8.672303 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566286 11.471870 0.357105 44 1 0 -0.941648 11.087924 4.835972 45 1 0 -0.251925 10.115141 6.146428 46 1 0 -0.489831 6.497034 3.635492 47 1 0 -2.264920 6.519245 3.637494 48 1 0 -1.371371 7.427253 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927244 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639108 4.246559 4.795710 0.000000 5 N 5.446913 3.884533 5.610138 2.852276 0.000000 6 N 5.938296 5.186486 6.196151 3.086756 1.350499 7 N 7.632946 5.326746 5.677699 4.515291 2.192189 8 N 2.556056 5.270862 7.406258 2.760691 4.384765 9 N 9.349248 12.699551 13.141904 9.011520 10.178866 10 C 7.218612 5.845129 6.183615 4.073983 2.083185 11 C 6.596213 4.019183 5.280448 3.826614 1.345701 12 C 4.088700 3.015433 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879164 2.439818 3.848501 15 C 3.715551 3.808704 5.597529 2.963482 5.059244 16 C 1.737249 4.233738 7.162074 2.932752 4.268475 17 C 1.714648 6.346262 9.526209 4.977269 5.927366 18 C 2.543235 6.358897 8.775635 4.072377 5.347423 19 C 8.188895 11.583013 12.242482 7.976886 9.179125 20 C 3.982879 7.642662 9.472170 4.749097 6.060087 21 C 4.699297 8.734395 10.829250 6.071742 7.053827 22 C 6.073851 9.959736 11.624698 6.958691 7.964597 23 C 6.764699 10.225749 11.204476 6.763507 8.011890 24 C 6.297188 9.316396 9.899007 5.607049 7.152060 25 C 4.981853 7.997041 8.962583 4.469168 6.128498 26 C 5.267919 2.374904 3.627062 2.359779 3.018344 27 C 6.424960 3.624395 2.348501 2.650282 3.666083 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931677 2.343710 3.610208 4.799895 4.715292 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920111 6.824063 4.796505 3.125377 33 H 6.777329 3.413002 5.101440 4.320111 2.136046 34 H 4.099659 4.781322 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257169 10.606046 6.041050 6.850892 37 H 4.423486 8.746161 11.360711 6.574325 7.303615 38 H 6.770153 10.822072 12.673484 7.979725 8.812385 39 H 7.122453 9.755178 9.735937 5.795223 7.480192 40 H 4.926382 7.377048 7.952748 3.622186 5.632504 41 H 6.561039 4.513746 2.589579 2.251079 3.782800 42 H 8.877449 4.504732 2.597744 5.994053 6.125558 43 H 7.374030 2.555508 4.510054 5.769469 5.444458 44 H 4.150928 2.316399 6.159082 3.361913 2.072229 45 H 3.497181 3.845946 6.772779 2.721318 2.044502 46 H 4.208560 4.651741 5.471372 2.630550 5.189754 47 H 3.463571 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467615 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452108 6.445455 0.000000 9 N 9.194058 11.289193 7.632529 0.000000 10 C 1.321798 1.358184 5.749127 9.975041 0.000000 11 C 2.203554 1.322366 5.676355 11.356402 2.087228 12 C 2.434862 3.603310 3.376454 10.049228 3.473816 13 C 3.298086 4.422530 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733514 15 C 5.743590 6.945538 3.172206 10.364955 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038064 8.044177 2.306733 7.760541 7.353777 18 C 5.252271 7.378215 1.378668 6.862484 6.559762 19 C 8.260708 10.412930 6.486681 1.163207 9.126224 20 C 5.642869 7.882505 2.462903 5.393135 6.868941 21 C 6.554742 8.806560 3.732658 4.832391 7.735565 22 C 7.280033 9.531829 4.877856 3.510297 8.354277 23 C 7.206580 9.422231 5.089873 2.592218 8.190270 24 C 6.384987 8.561699 4.252117 3.510859 7.372411 25 C 5.551869 7.754295 2.871213 4.833520 6.671744 26 C 4.023915 4.382674 4.427092 11.345553 4.659757 27 C 4.398077 4.502540 5.182015 11.509317 4.788078 28 C 5.483865 5.080343 6.531502 12.822273 5.635629 29 C 6.176471 5.530729 7.208145 13.915480 6.306679 30 C 5.916762 5.429109 6.690576 13.790393 6.209232 31 C 4.909447 4.874155 5.366030 12.572103 5.435022 32 H 2.101052 2.151162 6.370069 9.682550 1.081941 33 H 3.232416 2.149299 6.169745 12.299348 3.147101 34 H 3.261639 5.056508 1.907528 8.163357 4.409255 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908175 8.932340 3.350784 7.717407 8.207320 37 H 6.921468 9.124509 4.073545 5.635895 8.124802 38 H 8.109800 10.340668 5.835957 3.493170 9.151533 39 H 6.645492 8.712849 4.891962 3.494528 7.514769 40 H 5.142444 7.241773 2.525467 5.647407 6.240645 41 H 4.189414 4.576450 4.923845 10.699613 4.596015 42 H 7.124383 6.257630 8.281162 14.916464 7.132408 43 H 6.713676 6.094999 7.452702 14.704880 6.976498 44 H 3.262706 3.955250 4.086055 10.978985 4.118074 45 H 2.525008 4.187244 2.767007 9.223774 3.752447 46 H 5.647718 6.984984 2.990160 9.638256 6.683348 47 H 6.642694 7.932479 3.470413 10.546369 7.752711 48 H 6.086796 6.954802 4.179248 11.326967 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789563 4.817748 3.915583 4.672554 18 C 6.680885 4.387788 4.270168 3.670775 4.346705 19 C 10.393926 8.972059 8.928113 8.919972 9.263387 20 C 7.399985 5.369005 5.282847 4.933551 5.478302 21 C 8.386627 6.411887 6.528378 6.146314 6.769076 22 C 9.268717 7.492009 7.594973 7.344615 7.885200 23 C 9.275044 7.683405 7.629074 7.543388 7.934278 24 C 8.392704 6.839683 6.597964 6.599050 6.872941 25 C 7.414251 5.641179 5.342741 5.237074 5.562511 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751896 3.587976 2.534604 3.622778 3.664327 28 C 4.416127 4.729767 3.809702 4.770120 4.655323 29 C 4.715267 5.090069 4.354538 5.125933 5.093478 30 C 4.372319 4.400175 3.851719 4.424446 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874321 5.925274 34 H 4.413545 2.665743 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131669 5.747487 5.877041 4.951741 5.671676 37 H 8.625545 6.564919 6.820717 6.312899 7.046796 38 H 10.103844 8.352774 8.556531 8.275335 8.863585 39 H 8.645536 7.296847 6.939099 7.074748 7.214823 40 H 6.868797 5.155104 4.627089 4.613640 4.791244 41 H 4.046702 3.828658 2.726203 3.862672 3.817609 42 H 5.547963 6.138367 5.438428 6.176510 6.056794 43 H 5.013811 5.081043 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732847 4.178949 46 H 6.091043 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699282 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764668 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756190 10.290602 6.763101 27 C 4.872063 7.236187 6.550398 10.519814 7.365667 28 C 6.126853 8.529533 7.903410 11.853924 8.745428 29 C 6.579276 8.992560 8.553449 12.907453 9.546681 30 C 5.875431 8.224404 7.967953 12.731050 9.097489 31 C 4.534316 6.862768 6.616151 11.491815 7.770047 32 H 6.777139 7.955806 7.073274 8.927368 7.172770 33 H 5.731594 7.623521 7.225562 11.306784 8.092713 34 H 2.423631 4.173432 3.158319 7.100098 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269363 9.753092 6.897770 42 H 7.643366 10.059193 9.629702 13.924446 10.616715 43 H 6.521786 8.787395 8.671921 13.627366 9.876298 44 H 3.380031 5.139835 5.009018 9.885451 6.130864 45 H 2.556541 3.927159 3.540190 8.132905 4.485796 46 H 2.766994 4.796204 4.187644 8.573824 5.083995 47 H 2.690435 4.482111 4.395357 9.435818 5.582034 48 H 3.436360 5.706859 5.403216 10.241556 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036478 9.077453 9.031273 7.922562 6.712387 27 C 8.698280 9.605502 9.359301 8.137003 7.052971 28 C 10.081531 10.988729 10.717729 9.473252 8.413844 29 C 10.846829 11.853706 11.708771 10.518602 9.377763 30 C 10.332354 11.439381 11.457455 10.361840 9.131772 31 C 8.978987 10.110012 10.189889 9.146947 7.885049 32 H 7.948450 8.400356 8.132904 7.369515 6.859034 33 H 9.105688 10.072791 10.137516 9.239043 8.180499 34 H 5.103341 5.998941 5.846431 4.729969 3.535820 35 H 6.804417 8.074366 8.403206 7.546280 6.171288 36 H 2.932190 4.252797 5.275705 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663087 7.389023 6.406316 42 H 11.923899 12.919673 12.745667 11.534793 10.415946 43 H 11.065117 12.224342 12.325167 11.275107 10.012323 44 H 7.095363 8.254095 8.567407 7.791192 6.554821 45 H 5.426150 6.526812 6.825766 6.107346 4.917483 46 H 6.440751 7.428331 7.307565 6.150641 4.920074 47 H 6.779487 7.936261 8.091764 7.127058 5.814711 48 H 7.831981 8.935015 8.935038 7.822235 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627983 5.616685 6.436699 7.198457 7.208001 33 H 3.174156 3.707427 4.121301 4.109427 3.623702 34 H 3.195863 3.611648 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302189 8.312496 9.600775 10.033373 9.220648 37 H 8.340758 9.143977 10.514595 11.166467 10.527502 38 H 10.055776 10.629490 12.015082 12.850792 12.390357 39 H 8.144735 8.174151 9.455690 10.593222 10.578458 40 H 5.893493 6.117422 7.455298 8.467902 8.313839 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745624 3.996888 4.937641 4.995525 4.059895 45 H 3.463033 4.490934 5.717382 6.142523 5.438011 46 H 3.324184 3.653432 4.731986 5.436511 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163172 0.000000 34 H 4.434974 5.040313 4.990436 0.000000 35 H 2.835358 7.123707 4.775682 3.474752 0.000000 36 H 7.860925 8.760481 8.544700 5.216189 5.207826 37 H 9.150415 8.403819 9.278499 5.631689 6.818149 38 H 11.044757 9.155410 10.910920 7.022425 8.942672 39 H 9.441221 7.423492 9.517790 5.019205 8.084084 40 H 7.126850 6.494732 7.597354 2.752228 5.630485 41 H 3.369651 5.280838 4.269609 3.172574 4.523807 42 H 3.390748 7.979713 4.876512 6.933496 6.066638 43 H 2.136503 7.996125 4.120422 6.556915 4.579108 44 H 2.813039 5.156232 2.674050 3.644859 2.556627 45 H 4.109387 4.602896 3.785355 2.558479 3.022901 46 H 4.246920 7.426668 6.270241 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749374 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312219 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207929 8.804207 10.086098 7.324562 5.426005 42 H 11.096124 12.249517 13.922141 11.567803 9.485744 43 H 9.734639 11.177306 13.144229 11.543739 9.235795 44 H 6.030745 7.107318 9.061386 8.306306 6.113503 45 H 4.832543 5.528715 7.345100 6.678569 4.606653 46 H 5.807123 6.876371 8.453258 6.377335 4.041522 47 H 5.372219 6.965025 8.864983 7.545732 5.158393 48 H 6.703003 8.111956 9.924058 8.087245 5.702679 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995940 4.538484 0.000000 45 H 4.566545 7.201886 6.089707 1.771813 0.000000 46 H 3.494519 6.390633 6.054385 4.766714 4.410453 47 H 4.896112 6.870052 5.981433 4.905123 4.824663 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695681916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.11D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1398 613. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 3386. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2820 2699. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000034 0.000000707 0.000000293 2 9 0.000000291 0.000001100 0.000000682 3 9 -0.000000463 0.000000362 -0.000000104 4 8 -0.000000149 -0.000000047 -0.000000164 5 7 0.000000589 -0.000000106 0.000000147 6 7 0.000000948 -0.000000677 0.000000453 7 7 0.000000825 -0.000000664 0.000000430 8 7 -0.000000203 0.000000064 -0.000000152 9 7 -0.000000401 -0.000002066 -0.000001125 10 6 0.000000935 -0.000000693 0.000000090 11 6 0.000001121 0.000000159 0.000000506 12 6 0.000000397 0.000000019 0.000000358 13 6 0.000000075 0.000000325 0.000000155 14 6 -0.000000179 0.000000641 0.000000221 15 6 -0.000000606 0.000000802 -0.000000021 16 6 -0.000000135 0.000000492 0.000000021 17 6 -0.000000057 0.000000284 0.000000079 18 6 -0.000000192 -0.000000088 0.000000053 19 6 -0.000000480 -0.000001640 -0.000001080 20 6 -0.000000178 -0.000000485 -0.000000270 21 6 -0.000000033 -0.000000634 -0.000000319 22 6 0.000000026 -0.000001088 -0.000000575 23 6 -0.000000304 -0.000001311 -0.000000684 24 6 -0.000000485 -0.000001152 -0.000000690 25 6 -0.000000358 -0.000000777 -0.000000541 26 6 -0.000000011 0.000000535 0.000000245 27 6 -0.000000179 0.000000351 -0.000000020 28 6 -0.000000246 0.000000516 0.000000115 29 6 -0.000000104 0.000000915 0.000000326 30 6 0.000000109 0.000001096 0.000000476 31 6 0.000000113 0.000000919 0.000000493 32 1 0.000000974 -0.000001146 0.000000108 33 1 0.000000907 0.000000160 0.000000674 34 1 -0.000000190 -0.000000139 -0.000000135 35 1 -0.000000037 0.000000937 0.000000378 36 1 0.000000057 0.000000258 0.000000139 37 1 0.000000123 -0.000000425 -0.000000137 38 1 0.000000022 -0.000001152 -0.000000517 39 1 -0.000000643 -0.000001342 -0.000000951 40 1 -0.000000538 -0.000000615 -0.000000607 41 1 -0.000000327 0.000000062 -0.000000177 42 1 -0.000000147 0.000001042 0.000000375 43 1 0.000000194 0.000001385 0.000000733 44 1 0.000000638 0.000000488 0.000000543 45 1 0.000000528 0.000000058 0.000000406 46 1 -0.000000796 0.000000538 -0.000000245 47 1 -0.000000788 0.000001033 -0.000000016 48 1 -0.000000677 0.000000997 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002066 RMS 0.000000608 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 0.000000049 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= 6.18D-11 DEPred=-1.33D-11 R=-4.66D+00 Trust test=-4.66D+00 RLast= 8.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-4.57778858D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 0.00000 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0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000032 0.000004 NO Predicted change in Energy=-1.909753D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965468 7.979393 6.699118 2 9 0 -1.993586 10.817054 2.790057 3 9 0 2.391086 9.345652 -0.041696 4 8 0 1.083798 8.428311 4.480286 5 7 0 1.110949 11.214352 5.090828 6 7 0 2.125216 10.941055 5.939604 7 7 0 2.681764 12.650541 4.565858 8 7 0 -0.489282 7.380105 6.492276 9 7 0 3.766229 4.199916 11.972468 10 6 0 3.039707 11.827082 5.584905 11 6 0 1.460299 12.231193 4.281570 12 6 0 -0.109734 10.439014 5.114067 13 6 0 -0.053225 9.196318 4.182439 14 6 0 -1.352496 8.344415 4.379582 15 6 0 -1.369599 7.119270 3.455852 16 6 0 -1.475246 7.895609 5.810156 17 6 0 -2.183634 7.277660 8.054230 18 6 0 -0.864001 7.030442 7.772138 19 6 0 2.981158 4.681976 11.262303 20 6 0 0.123673 6.433769 8.681939 21 6 0 -0.110529 6.363076 10.063676 22 6 0 0.820067 5.787245 10.912893 23 6 0 2.016350 5.273836 10.389998 24 6 0 2.265923 5.345762 9.012359 25 6 0 1.325513 5.921000 8.171983 26 6 0 0.071677 9.646019 2.730613 27 6 0 1.188213 9.284999 1.974457 28 6 0 1.302804 9.709730 0.659454 29 6 0 0.338858 10.493385 0.044095 30 6 0 -0.779687 10.860658 0.785681 31 6 0 -0.892152 10.436131 2.099933 32 1 0 3.997084 11.884023 6.085688 33 1 0 0.802694 12.631594 3.522678 34 1 0 0.898811 7.980882 5.329979 35 1 0 -2.210898 8.979275 4.143881 36 1 0 -2.733828 7.070006 8.960799 37 1 0 -1.020604 6.776532 10.485658 38 1 0 0.630909 5.740031 11.979869 39 1 0 3.190882 4.948714 8.607947 40 1 0 1.514013 5.969827 7.105421 41 1 0 1.960927 8.672312 2.421532 42 1 0 0.461938 10.806432 -0.986568 43 1 0 -1.566282 11.471866 0.357105 44 1 0 -0.941657 11.087911 4.835977 45 1 0 -0.251921 10.115134 6.146431 46 1 0 -0.489814 6.497028 3.635496 47 1 0 -2.264903 6.519233 3.637489 48 1 0 -1.371352 7.427243 2.407450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927234 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639105 4.246559 4.795711 0.000000 5 N 5.446901 3.884525 5.610134 2.852284 0.000000 6 N 5.938296 5.186478 6.196124 3.086752 1.350499 7 N 7.632932 5.326729 5.677706 4.515312 2.192189 8 N 2.556056 5.270861 7.406261 2.760693 4.384774 9 N 9.349246 12.699553 13.141909 9.011523 10.178889 10 C 7.218608 5.845115 6.183595 4.073991 2.083184 11 C 6.596192 4.019169 5.280468 3.826637 1.345701 12 C 4.088684 3.015433 5.833647 2.422628 1.446290 13 C 4.036798 2.886263 4.882650 1.404054 2.500587 14 C 2.848713 3.008576 5.879165 2.439817 3.848502 15 C 3.715560 3.808707 5.597533 2.963479 5.059245 16 C 1.737249 4.233735 7.162076 2.932752 4.268476 17 C 1.714649 6.346254 9.526210 4.977267 5.927357 18 C 2.543234 6.358893 8.775636 4.072376 5.347425 19 C 8.188894 11.583014 12.242486 7.976889 9.179146 20 C 3.982879 7.642660 9.472172 4.749097 6.060096 21 C 4.699298 8.734378 10.829238 6.071727 7.053801 22 C 6.073852 9.959723 11.624689 6.958679 7.964580 23 C 6.764698 10.225750 11.204479 6.763509 8.011908 24 C 6.297185 9.316410 9.899025 5.607068 7.152112 25 C 4.981850 7.997055 8.962601 4.469190 6.128550 26 C 5.267914 2.374904 3.627062 2.359779 3.018339 27 C 6.424959 3.624395 2.348501 2.650282 3.666080 28 C 7.595377 4.078214 1.344813 4.035933 4.683778 29 C 7.843982 3.617370 2.352932 4.949672 5.156106 30 C 6.931671 2.343710 3.610207 4.799895 4.715284 31 C 5.611302 1.354449 4.068829 3.688062 3.682865 32 H 8.006220 6.920096 6.824030 4.796509 3.125377 33 H 6.777300 3.412986 5.101487 4.320141 2.136046 34 H 4.099658 4.781322 5.739720 0.977953 3.249234 35 H 2.845765 2.292923 6.231496 3.357343 4.114236 36 H 2.448641 7.257161 10.606047 6.041048 6.850882 37 H 4.423489 8.746130 11.360687 6.574297 7.303558 38 H 6.770155 10.822050 12.673467 7.979705 8.812349 39 H 7.122449 9.755202 9.735968 5.795255 7.480272 40 H 4.926377 7.377075 7.952782 3.622232 5.632591 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994053 6.125550 43 H 7.374023 2.555508 4.510054 5.769469 5.444448 44 H 4.150902 2.316400 6.159086 3.361913 2.072228 45 H 3.497169 3.845951 6.772777 2.721315 2.044503 46 H 4.208569 4.651744 5.471379 2.630548 5.189758 47 H 3.463586 4.388965 6.572921 3.945717 5.962609 48 H 4.611344 3.467620 4.882064 3.365494 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452124 6.445473 0.000000 9 N 9.194092 11.289242 7.632528 0.000000 10 C 1.321798 1.358184 5.749147 9.975092 0.000000 11 C 2.203554 1.322365 5.676368 11.356436 2.087228 12 C 2.434863 3.603310 3.376455 10.049234 3.473816 13 C 3.298081 4.422537 2.970543 10.011833 4.295819 14 C 4.612015 5.903615 2.477601 10.051374 5.733517 15 C 5.743587 6.945546 3.172202 10.364946 6.792520 16 C 4.717502 6.437265 1.305051 8.894116 5.990995 17 C 6.038070 8.044171 2.306734 7.760539 7.353781 18 C 5.252284 7.378224 1.378668 6.862483 6.559777 19 C 8.260741 10.412975 6.486680 1.163207 9.126271 20 C 5.642889 7.882525 2.462903 5.393134 6.868966 21 C 6.554725 8.806539 3.732654 4.832391 7.735551 22 C 7.280025 9.531820 4.877853 3.510297 8.354273 23 C 7.206610 9.422269 5.089872 2.592218 8.190312 24 C 6.385054 8.561780 4.252120 3.510859 7.372495 25 C 5.551936 7.754371 2.871217 4.833519 6.671824 26 C 4.023899 4.382674 4.427093 11.345556 4.659745 27 C 4.398055 4.502547 5.182017 11.509321 4.788063 28 C 5.483840 5.080344 6.531504 12.822277 5.635608 29 C 6.176447 5.530721 7.208146 13.915484 6.306655 30 C 5.916743 5.429094 6.690577 13.790397 6.209211 31 C 4.909432 4.874143 5.366030 12.572105 5.435006 32 H 2.101052 2.151162 6.370092 9.682612 1.081941 33 H 3.232417 2.149299 6.169753 12.299377 3.147101 34 H 3.261646 5.056532 1.907530 8.163360 4.409272 35 H 5.086755 6.131427 3.322087 10.947835 6.144542 36 H 6.908179 8.932330 3.350784 7.717403 8.207322 37 H 6.921419 9.124448 4.073537 5.635896 8.124750 38 H 8.109772 10.340633 5.835953 3.493170 9.151505 39 H 6.645588 8.712969 4.891966 3.494527 7.514890 40 H 5.142548 7.241889 2.525475 5.647407 6.240765 41 H 4.189393 4.576467 4.923848 10.699617 4.596005 42 H 7.124358 6.257620 8.281163 14.916468 7.132382 43 H 6.713658 6.094980 7.452701 14.704883 6.976475 44 H 3.262709 3.955244 4.086049 10.978988 4.118073 45 H 2.525015 4.187243 2.767008 9.223776 3.752451 46 H 5.647714 6.984999 2.990154 9.638243 6.683352 47 H 6.642694 7.932485 3.470409 10.546358 7.752714 48 H 6.086787 6.954806 4.179243 11.326957 6.993729 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392794 1.554162 0.000000 14 C 4.798798 2.543869 1.566113 0.000000 15 C 5.901007 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969524 2.522588 1.504339 2.481252 17 C 7.214479 4.789549 4.817744 3.915583 4.672560 18 C 6.680887 4.387781 4.270166 3.670775 4.346705 19 C 10.393957 8.972063 8.928115 8.919970 9.263378 20 C 7.399996 5.369002 5.282847 4.933550 5.478299 21 C 8.386600 6.411857 6.528361 6.146309 6.769079 22 C 9.268701 7.491987 7.594960 7.344610 7.885200 23 C 9.275069 7.683407 7.629075 7.543386 7.934271 24 C 8.392768 6.839710 6.597981 6.599052 6.872926 25 C 7.414312 5.641209 5.342760 5.237077 5.562497 26 C 3.319166 2.518453 1.525002 2.538019 2.997950 27 C 3.751914 3.587975 2.534604 3.622779 3.664330 28 C 4.416142 4.729767 3.809702 4.770121 4.655326 29 C 4.715273 5.090069 4.354538 5.125933 5.093482 30 C 4.372315 4.400176 3.851719 4.424445 4.634198 31 C 3.676385 3.114031 2.564716 3.127938 3.614974 32 H 3.132195 4.460723 5.220260 6.637592 7.643310 33 H 1.081055 2.858750 3.601251 4.874324 5.925288 34 H 4.413568 2.665745 1.923670 2.470586 3.066009 35 H 4.906283 2.736236 2.168904 1.093369 2.154248 36 H 8.131651 5.747472 5.877037 4.951742 5.671683 37 H 8.625481 6.564865 6.820686 6.312889 7.046804 38 H 10.103805 8.352738 8.556510 8.275329 8.863588 39 H 8.645633 7.296894 6.939127 7.074754 7.214803 40 H 6.868896 5.155161 4.627127 4.613647 4.791220 41 H 4.046728 3.828657 2.726203 3.862674 3.817612 42 H 5.547968 6.138367 5.438428 6.176510 6.056797 43 H 5.013800 5.081043 4.701132 5.099703 5.346588 44 H 2.717325 1.091099 2.189646 2.811380 4.223505 45 H 3.299562 1.091280 2.177377 2.732850 4.178950 46 H 6.091060 4.227279 2.788534 2.170420 1.092464 47 H 6.849705 4.710596 3.515007 2.171285 1.092981 48 H 5.882900 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433011 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699280 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722663 3.028548 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452351 2.424894 23 C 6.327708 5.206821 4.270278 1.429010 2.800917 24 C 5.545464 4.944572 3.764667 2.452432 2.425318 25 C 4.161918 3.764107 2.486908 3.718390 1.402643 26 C 3.865293 6.247915 5.756189 10.290605 6.763101 27 C 4.872064 7.236187 6.550398 10.519818 7.365668 28 C 6.126853 8.529532 7.903410 11.853927 8.745429 29 C 6.579276 8.992558 8.553449 12.907456 9.546681 30 C 5.875429 8.224399 7.967951 12.731052 9.097488 31 C 4.534314 6.862763 6.616148 11.491817 7.770045 32 H 6.777150 7.955816 7.073296 8.927426 7.172803 33 H 5.731590 7.623498 7.225558 11.306809 8.092718 34 H 2.423631 4.173431 3.158319 7.100100 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216017 6.607623 2.940727 37 H 4.829012 2.741461 2.729869 4.583061 2.163391 38 H 6.866423 5.069181 4.648109 2.675454 3.408064 39 H 6.187453 5.883537 4.634031 2.675956 3.408612 40 H 3.784445 4.035252 2.687818 4.592466 2.152602 41 H 4.888080 7.130899 6.269365 9.753096 6.897772 42 H 7.643366 10.059191 9.629702 13.924450 10.616715 43 H 6.521784 8.787389 8.671917 13.627368 9.876296 44 H 3.380020 5.139812 5.009005 9.885452 6.130856 45 H 2.556540 3.927145 3.540182 8.132906 4.485791 46 H 2.766994 4.796209 4.187643 8.573812 5.083991 47 H 2.690437 4.482121 4.395359 9.435808 5.582032 48 H 3.436360 5.706864 5.403215 10.241546 6.526202 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036463 9.077441 9.031274 7.922579 6.712405 27 C 8.698266 9.605491 9.359304 8.137021 7.052990 28 C 10.081518 10.988718 10.717732 9.473269 8.413862 29 C 10.846815 11.853694 11.708773 10.518619 9.377779 30 C 10.332338 11.439368 11.457456 10.361855 9.131788 31 C 8.978971 10.110000 10.189890 9.146962 7.885064 32 H 7.948443 8.400360 8.132956 7.369612 6.859123 33 H 9.105655 10.072770 10.137536 9.239100 8.180553 34 H 5.103328 5.998930 5.846433 4.729986 3.535841 35 H 6.804412 8.074362 8.403206 7.546285 6.171293 36 H 2.932198 4.252801 5.275701 5.288968 4.291934 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875421 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247780 9.040375 8.663091 7.389042 6.406336 42 H 11.923886 12.919662 12.745669 11.534809 10.415962 43 H 11.065102 12.224329 12.325168 11.275121 10.012338 44 H 7.095328 8.254068 8.567405 7.791213 6.554843 45 H 5.426117 6.526786 6.825766 6.107371 4.917511 46 H 6.440754 7.428330 7.307555 6.150623 4.920055 47 H 6.779498 7.936268 8.091756 7.127036 5.814689 48 H 7.831982 8.935014 8.935030 7.822222 6.540007 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627967 5.616663 6.436669 7.198425 7.207974 33 H 3.174180 3.707467 4.121342 4.109455 3.623714 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766228 4.043985 5.002089 5.059844 4.106759 36 H 7.302186 8.312495 9.600774 10.033370 9.220643 37 H 8.340729 9.143950 10.514569 11.166439 10.527473 38 H 10.055755 10.629471 12.015063 12.850772 12.390337 39 H 8.144764 8.174182 9.455721 10.593251 10.578485 40 H 5.893528 6.117459 7.455332 8.467933 8.313868 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996891 4.937645 4.995529 4.059899 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324188 3.653438 4.731993 5.436517 5.219841 47 H 4.007345 4.726431 5.637064 5.957007 5.402467 48 H 2.666409 3.192196 3.926365 4.232197 3.842986 31 32 33 34 35 31 C 0.000000 32 H 6.472036 0.000000 33 H 3.117173 4.163172 0.000000 34 H 4.434974 5.040328 4.990461 0.000000 35 H 2.835356 7.123707 4.775674 3.474752 0.000000 36 H 7.860919 8.760491 8.544672 5.216187 5.207827 37 H 9.150385 8.403773 9.278430 5.631664 6.818138 38 H 11.044736 9.155388 10.910876 7.022408 8.942666 39 H 9.441248 7.423629 9.517880 5.019234 8.084091 40 H 7.126880 6.494860 7.597444 2.752273 5.630493 41 H 3.369651 5.280820 4.269654 3.172575 4.523807 42 H 3.390748 7.979678 4.876539 6.933496 6.066635 43 H 2.136503 7.996097 4.120422 6.556915 4.579106 44 H 2.813042 5.156232 2.674037 3.644859 2.556622 45 H 4.109390 4.602901 3.785349 2.558478 3.022908 46 H 4.246924 7.426669 6.270264 2.646012 3.063027 47 H 4.426128 8.601577 6.839904 3.874278 2.512201 48 H 3.062288 7.887486 5.749391 3.741836 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312241 0.000000 38 H 4.712226 2.456521 0.000000 39 H 6.302902 4.960175 4.306913 0.000000 40 H 4.764134 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804183 10.086080 7.324595 5.426045 42 H 11.096122 12.249490 13.922121 11.567832 9.485774 43 H 9.734633 11.177276 13.144208 11.543765 9.235822 44 H 6.030721 7.107258 9.061345 8.306346 6.113549 45 H 4.832529 5.528655 7.345060 6.678611 4.606708 46 H 5.807130 6.876379 8.453262 6.377309 4.041491 47 H 5.372231 6.965049 8.864998 7.545699 5.158353 48 H 6.703010 8.111960 9.924059 8.087228 5.702660 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538488 0.000000 45 H 4.566542 7.201887 6.089710 1.771813 0.000000 46 H 3.494524 6.390640 6.054390 4.766711 4.410452 47 H 4.896115 6.870054 5.981434 4.905117 4.824665 48 H 3.557314 5.128278 4.538820 4.413942 4.738974 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722071 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692195606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.66D-15 for 593. Iteration 1 A*A^-1 deviation from orthogonality is 3.86D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3302. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3149 762. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000000 0.000000716 0.000000333 2 9 0.000000352 0.000001091 0.000000650 3 9 -0.000000413 0.000000333 -0.000000121 4 8 -0.000000134 -0.000000044 -0.000000039 5 7 0.000000795 -0.000000172 0.000000559 6 7 0.000000545 -0.000000512 -0.000000047 7 7 0.000001239 -0.000000371 0.000000400 8 7 -0.000000122 0.000000037 -0.000000038 9 7 -0.000000382 -0.000002066 -0.000001118 10 6 0.000000944 -0.000000832 0.000000341 11 6 0.000000680 -0.000000387 0.000000429 12 6 0.000000586 0.000000346 0.000000384 13 6 -0.000000012 0.000000313 0.000000173 14 6 -0.000000176 0.000000649 0.000000134 15 6 -0.000000679 0.000000828 -0.000000039 16 6 -0.000000228 0.000000426 0.000000217 17 6 -0.000000011 0.000000264 0.000000087 18 6 -0.000000096 -0.000000030 -0.000000227 19 6 -0.000000425 -0.000001677 -0.000001007 20 6 -0.000000205 -0.000000468 -0.000000419 21 6 -0.000000060 -0.000000668 -0.000000242 22 6 -0.000000156 -0.000001043 -0.000000484 23 6 -0.000000217 -0.000001339 -0.000000747 24 6 -0.000000434 -0.000001127 -0.000000752 25 6 -0.000000398 -0.000000699 -0.000000590 26 6 -0.000000021 0.000000527 0.000000181 27 6 -0.000000241 0.000000338 0.000000070 28 6 -0.000000268 0.000000564 0.000000038 29 6 -0.000000109 0.000000893 0.000000336 30 6 0.000000056 0.000001094 0.000000592 31 6 0.000000122 0.000000904 0.000000439 32 1 0.000001058 -0.000001117 0.000000138 33 1 0.000000917 0.000000228 0.000000599 34 1 -0.000000148 -0.000000129 -0.000000187 35 1 -0.000000021 0.000000927 0.000000396 36 1 -0.000000025 0.000000281 0.000000123 37 1 0.000000117 -0.000000503 -0.000000125 38 1 -0.000000008 -0.000001191 -0.000000507 39 1 -0.000000608 -0.000001298 -0.000000960 40 1 -0.000000491 -0.000000595 -0.000000540 41 1 -0.000000336 0.000000051 -0.000000165 42 1 -0.000000148 0.000001052 0.000000358 43 1 0.000000211 0.000001390 0.000000717 44 1 0.000000645 0.000000433 0.000000640 45 1 0.000000532 0.000000039 0.000000267 46 1 -0.000000776 0.000000534 -0.000000233 47 1 -0.000000770 0.000001030 -0.000000027 48 1 -0.000000678 0.000000976 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002066 RMS 0.000000607 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 0.000000048 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= -5.05D-11 DEPred=-1.91D-11 R= 2.64D+00 Trust test= 2.64D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-4.75473355D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 -0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 -0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11911 -0.00000 0.00000 -0.00000 -0.00000 2.11911 A80 2.08132 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08307 -0.00000 0.00000 -0.00000 -0.00000 2.08307 A82 2.05228 -0.00000 0.00000 0.00000 0.00000 2.05228 A83 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14198 -0.00000 0.00000 -0.00000 -0.00000 3.14198 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11675 -0.00000 0.00000 -0.00001 -0.00001 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11245 0.00000 0.00000 -0.00000 -0.00000 -3.11245 D5 1.28153 0.00000 0.00000 -0.00000 -0.00000 1.28153 D6 -0.82131 -0.00000 0.00000 -0.00000 -0.00000 -0.82131 D7 -2.92051 0.00000 0.00000 -0.00000 -0.00000 -2.92051 D8 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11642 0.00000 0.00000 -0.00000 -0.00000 3.11642 D10 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D11 -3.13235 -0.00000 0.00000 -0.00000 -0.00000 -3.13235 D12 -3.11433 0.00000 0.00000 0.00000 0.00000 -3.11433 D13 0.03879 0.00000 0.00000 0.00000 0.00000 0.03879 D14 -1.55499 -0.00000 0.00000 -0.00002 -0.00002 -1.55501 D15 2.58201 -0.00000 0.00000 -0.00002 -0.00002 2.58200 D16 0.54352 -0.00000 0.00000 -0.00002 -0.00002 0.54350 D17 1.55413 -0.00000 0.00000 -0.00002 -0.00002 1.55411 D18 -0.59205 -0.00000 0.00000 -0.00002 -0.00002 -0.59207 D19 -2.63054 -0.00000 0.00000 -0.00002 -0.00002 -2.63056 D20 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D25 3.13150 0.00000 0.00000 -0.00000 -0.00000 3.13150 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00001 0.00001 -3.12396 D28 0.01391 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14158 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0.00000 0.00000 0.00000 0.01324 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000204 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.055552D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979386 6.699118 2 9 0 -1.993588 10.817063 2.790058 3 9 0 2.391071 9.345638 -0.041704 4 8 0 1.083792 8.428312 4.480284 5 7 0 1.110960 11.214343 5.090830 6 7 0 2.125211 10.941047 5.939624 7 7 0 2.681803 12.650501 4.565857 8 7 0 -0.489285 7.380114 6.492279 9 7 0 3.766242 4.199943 11.972469 10 6 0 3.039720 11.827055 5.584923 11 6 0 1.460336 12.231164 4.281557 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053230 9.196321 4.182438 14 6 0 -1.352503 8.344423 4.379585 15 6 0 -1.369614 7.119280 3.455854 16 6 0 -1.475251 7.895615 5.810159 17 6 0 -2.183639 7.277650 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981169 4.681997 11.262304 20 6 0 0.123672 6.433772 8.681939 21 6 0 -0.110553 6.363028 10.063670 22 6 0 0.820046 5.787204 10.912886 23 6 0 2.016357 5.273851 10.389998 24 6 0 2.265952 5.345827 9.012366 25 6 0 1.325539 5.921058 8.171990 26 6 0 0.071670 9.646019 2.730611 27 6 0 1.188202 9.284993 1.974453 28 6 0 1.302792 9.709721 0.659449 29 6 0 0.338849 10.493380 0.044091 30 6 0 -0.779693 10.860660 0.785679 31 6 0 -0.892157 10.436135 2.099932 32 1 0 3.997090 11.883993 6.085719 33 1 0 0.802749 12.631561 3.522649 34 1 0 0.898805 7.980886 5.329979 35 1 0 -2.210903 8.979287 4.143888 36 1 0 -2.733835 7.069992 8.960795 37 1 0 -1.020651 6.776438 10.485648 38 1 0 0.630870 5.739950 11.979857 39 1 0 3.190933 4.948822 8.607960 40 1 0 1.514058 5.969922 7.105433 41 1 0 1.960915 8.672303 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566286 11.471870 0.357104 44 1 0 -0.941648 11.087925 4.835971 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489831 6.497034 3.635493 47 1 0 -2.264920 6.519245 3.637495 48 1 0 -1.371372 7.427253 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927243 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639108 4.246559 4.795711 0.000000 5 N 5.446913 3.884533 5.610138 2.852275 0.000000 6 N 5.938295 5.186487 6.196152 3.086756 1.350499 7 N 7.632946 5.326747 5.677698 4.515290 2.192189 8 N 2.556056 5.270862 7.406258 2.760691 4.384764 9 N 9.349247 12.699551 13.141904 9.011520 10.178865 10 C 7.218611 5.845130 6.183616 4.073983 2.083185 11 C 6.596213 4.019184 5.280446 3.826613 1.345701 12 C 4.088700 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848501 15 C 3.715551 3.808704 5.597529 2.963482 5.059244 16 C 1.737248 4.233738 7.162074 2.932752 4.268475 17 C 1.714648 6.346262 9.526209 4.977268 5.927366 18 C 2.543235 6.358898 8.775635 4.072377 5.347423 19 C 8.188895 11.583013 12.242482 7.976886 9.179124 20 C 3.982879 7.642662 9.472170 4.749097 6.060087 21 C 4.699297 8.734396 10.829250 6.071742 7.053828 22 C 6.073851 9.959737 11.624699 6.958692 7.964598 23 C 6.764699 10.225749 11.204476 6.763507 8.011890 24 C 6.297188 9.316396 9.899006 5.607048 7.152058 25 C 4.981853 7.997041 8.962582 4.469168 6.128496 26 C 5.267919 2.374904 3.627062 2.359779 3.018344 27 C 6.424960 3.624395 2.348501 2.650282 3.666083 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931677 2.343710 3.610208 4.799895 4.715293 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006217 6.920111 6.824065 4.796505 3.125377 33 H 6.777330 3.413003 5.101438 4.320110 2.136046 34 H 4.099659 4.781322 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257169 10.606046 6.041050 6.850892 37 H 4.423486 8.746162 11.360712 6.574326 7.303618 38 H 6.770152 10.822073 12.673485 7.979726 8.812387 39 H 7.122453 9.755177 9.735935 5.795222 7.480190 40 H 4.926383 7.377047 7.952747 3.622184 5.632501 41 H 6.561039 4.513746 2.589579 2.251079 3.782800 42 H 8.877449 4.504732 2.597744 5.994053 6.125559 43 H 7.374030 2.555509 4.510054 5.769469 5.444458 44 H 4.150928 2.316399 6.159082 3.361913 2.072229 45 H 3.497181 3.845946 6.772779 2.721318 2.044502 46 H 4.208560 4.651741 5.471372 2.630550 5.189754 47 H 3.463572 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467615 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452107 6.445454 0.000000 9 N 9.194057 11.289192 7.632528 0.000000 10 C 1.321798 1.358184 5.749127 9.975040 0.000000 11 C 2.203554 1.322366 5.676355 11.356401 2.087228 12 C 2.434861 3.603310 3.376454 10.049228 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295819 14 C 4.612014 5.903611 2.477602 10.051376 5.733514 15 C 5.743590 6.945538 3.172206 10.364955 6.792519 16 C 4.717493 6.437261 1.305051 8.894117 5.990986 17 C 6.038064 8.044177 2.306733 7.760541 7.353776 18 C 5.252270 7.378215 1.378668 6.862484 6.559761 19 C 8.260707 10.412929 6.486681 1.163207 9.126222 20 C 5.642869 7.882505 2.462903 5.393135 6.868940 21 C 6.554742 8.806561 3.732658 4.832390 7.735566 22 C 7.280034 9.531830 4.877856 3.510297 8.354277 23 C 7.206580 9.422230 5.089873 2.592217 8.190269 24 C 6.384985 8.561696 4.252117 3.510859 7.372408 25 C 5.551867 7.754293 2.871212 4.833520 6.671742 26 C 4.023916 4.382674 4.427092 11.345553 4.659758 27 C 4.398078 4.502539 5.182015 11.509316 4.788079 28 C 5.483867 5.080342 6.531502 12.822273 5.635630 29 C 6.176472 5.530729 7.208145 13.915480 6.306680 30 C 5.916763 5.429109 6.690576 13.790393 6.209233 31 C 4.909448 4.874155 5.366030 12.572103 5.435023 32 H 2.101052 2.151162 6.370069 9.682548 1.081941 33 H 3.232416 2.149299 6.169745 12.299347 3.147101 34 H 3.261639 5.056507 1.907528 8.163357 4.409255 35 H 5.086753 6.131431 3.322087 10.947834 6.144543 36 H 6.908174 8.932340 3.350784 7.717407 8.207319 37 H 6.921470 9.124511 4.073545 5.635895 8.124804 38 H 8.109801 10.340669 5.835958 3.493170 9.151535 39 H 6.645489 8.712845 4.891961 3.494528 7.514765 40 H 5.142441 7.241769 2.525467 5.647406 6.240641 41 H 4.189415 4.576449 4.923845 10.699612 4.596016 42 H 7.124384 6.257630 8.281162 14.916464 7.132409 43 H 6.713677 6.095000 7.452702 14.704880 6.976499 44 H 3.262705 3.955250 4.086055 10.978986 4.118074 45 H 2.525007 4.187244 2.767008 9.223774 3.752447 46 H 5.647718 6.984983 2.990160 9.638256 6.683347 47 H 6.642694 7.932479 3.470413 10.546368 7.752711 48 H 6.086796 6.954801 4.179248 11.326967 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392783 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789563 4.817748 3.915583 4.672554 18 C 6.680885 4.387789 4.270168 3.670775 4.346705 19 C 10.393926 8.972059 8.928113 8.919972 9.263387 20 C 7.399985 5.369005 5.282847 4.933551 5.478302 21 C 8.386629 6.411888 6.528378 6.146315 6.769076 22 C 9.268718 7.492011 7.594974 7.344615 7.885200 23 C 9.275043 7.683405 7.629074 7.543388 7.934278 24 C 8.392702 6.839682 6.597963 6.599050 6.872941 25 C 7.414249 5.641179 5.342741 5.237074 5.562511 26 C 3.319157 2.518453 1.525002 2.538019 2.997948 27 C 3.751895 3.587976 2.534604 3.622778 3.664327 28 C 4.416126 4.729767 3.809702 4.770120 4.655322 29 C 4.715267 5.090069 4.354538 5.125933 5.093478 30 C 4.372319 4.400175 3.851719 4.424446 4.634195 31 C 3.676390 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601235 4.874320 5.925273 34 H 4.413544 2.665743 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131669 5.747487 5.877041 4.951741 5.671676 37 H 8.625548 6.564922 6.820718 6.312900 7.046795 38 H 10.103846 8.352776 8.556532 8.275336 8.863584 39 H 8.645532 7.296846 6.939098 7.074748 7.214823 40 H 6.868793 5.155102 4.627088 4.613640 4.791244 41 H 4.046701 3.828658 2.726203 3.862672 3.817609 42 H 5.547963 6.138367 5.438428 6.176510 6.056794 43 H 5.013811 5.081043 4.701132 5.099704 5.346585 44 H 2.717333 1.091099 2.189648 2.811386 4.223509 45 H 3.299566 1.091280 2.177376 2.732846 4.178948 46 H 6.091043 4.227280 2.788534 2.170420 1.092464 47 H 6.849698 4.710597 3.515007 2.171285 1.092981 48 H 5.882891 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764113 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756190 10.290602 6.763101 27 C 4.872063 7.236187 6.550398 10.519814 7.365667 28 C 6.126853 8.529533 7.903410 11.853924 8.745428 29 C 6.579276 8.992560 8.553450 12.907452 9.546681 30 C 5.875431 8.224404 7.967953 12.731050 9.097489 31 C 4.534316 6.862768 6.616151 11.491815 7.770047 32 H 6.777138 7.955805 7.073273 8.927366 7.172769 33 H 5.731594 7.623521 7.225563 11.306783 8.092713 34 H 2.423631 4.173432 3.158319 7.100098 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741452 2.729871 4.583060 2.163391 38 H 6.866426 5.069176 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035261 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269363 9.753092 6.897770 42 H 7.643366 10.059193 9.629702 13.924446 10.616715 43 H 6.521786 8.787395 8.671921 13.627366 9.876298 44 H 3.380032 5.139835 5.009019 9.885451 6.130865 45 H 2.556541 3.927159 3.540190 8.132905 4.485796 46 H 2.766994 4.796203 4.187644 8.573824 5.083995 47 H 2.690435 4.482111 4.395357 9.435818 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036479 9.077453 9.031273 7.922562 6.712387 27 C 8.698280 9.605502 9.359301 8.137002 7.052971 28 C 10.081532 10.988729 10.717729 9.473251 8.413844 29 C 10.846830 11.853706 11.708771 10.518602 9.377762 30 C 10.332354 11.439381 11.457455 10.361839 9.131772 31 C 8.978988 10.110013 10.189889 9.146947 7.885048 32 H 7.948451 8.400356 8.132902 7.369512 6.859031 33 H 9.105689 10.072792 10.137516 9.239041 8.180497 34 H 5.103342 5.998941 5.846431 4.729969 3.535820 35 H 6.804417 8.074366 8.403206 7.546280 6.171288 36 H 2.932190 4.252797 5.275706 5.288977 4.291944 37 H 1.085012 2.132905 3.389739 3.875431 3.404305 38 H 2.147023 1.084641 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663087 7.389022 6.406315 42 H 11.923900 12.919674 12.745667 11.534792 10.415946 43 H 11.065118 12.224343 12.325167 11.275106 10.012323 44 H 7.095364 8.254096 8.567407 7.791191 6.554820 45 H 5.426152 6.526814 6.825767 6.107346 4.917483 46 H 6.440751 7.428331 7.307565 6.150641 4.920074 47 H 6.779486 7.936260 8.091764 7.127058 5.814712 48 H 7.831980 8.935015 8.935038 7.822235 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627984 5.616686 6.436700 7.198458 7.208002 33 H 3.174155 3.707425 4.121299 4.109426 3.623702 34 H 3.195863 3.611648 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302189 8.312496 9.600775 10.033373 9.220648 37 H 8.340759 9.143978 10.514596 11.166468 10.527503 38 H 10.055777 10.629491 12.015083 12.850793 12.390358 39 H 8.144734 8.174149 9.455689 10.593221 10.578457 40 H 5.893492 6.117421 7.455297 8.467901 8.313838 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745624 3.996888 4.937641 4.995525 4.059895 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324184 3.653432 4.731986 5.436511 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472057 0.000000 33 H 3.117165 4.163173 0.000000 34 H 4.434974 5.040313 4.990435 0.000000 35 H 2.835358 7.123707 4.775682 3.474752 0.000000 36 H 7.860925 8.760480 8.544700 5.216189 5.207826 37 H 9.150417 8.403821 9.278502 5.631690 6.818149 38 H 11.044758 9.155411 10.910922 7.022426 8.942672 39 H 9.441220 7.423488 9.517787 5.019204 8.084083 40 H 7.126848 6.494728 7.597351 2.752226 5.630485 41 H 3.369651 5.280839 4.269607 3.172574 4.523807 42 H 3.390748 7.979714 4.876511 6.933496 6.066638 43 H 2.136503 7.996126 4.120422 6.556915 4.579108 44 H 2.813039 5.156231 2.674051 3.644859 2.556627 45 H 4.109387 4.602895 3.785356 2.558479 3.022900 46 H 4.246920 7.426668 6.270240 2.646018 3.063027 47 H 4.426127 8.601575 6.839896 3.874281 2.512202 48 H 3.062285 7.887494 5.749373 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312218 0.000000 38 H 4.712217 2.456519 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764149 4.301287 4.959124 2.472274 0.000000 41 H 8.207929 8.804208 10.086099 7.324561 5.426004 42 H 11.096124 12.249518 13.922142 11.567802 9.485743 43 H 9.734639 11.177307 13.144230 11.543738 9.235794 44 H 6.030745 7.107320 9.061388 8.306304 6.113501 45 H 4.832543 5.528717 7.345102 6.678567 4.606651 46 H 5.807123 6.876370 8.453258 6.377335 4.041523 47 H 5.372218 6.965024 8.864982 7.545732 5.158394 48 H 6.703003 8.111956 9.924057 8.087245 5.702679 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390633 6.054385 4.766714 4.410453 47 H 4.896112 6.870052 5.981433 4.905123 4.824663 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695933771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000024 -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 3.33D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2424 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2411 569. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000041 0.000000722 0.000000272 2 9 0.000000290 0.000001104 0.000000677 3 9 -0.000000460 0.000000361 -0.000000111 4 8 -0.000000185 -0.000000037 -0.000000171 5 7 0.000000735 -0.000000073 0.000000161 6 7 0.000000845 -0.000000608 0.000000353 7 7 0.000000835 -0.000000515 0.000000266 8 7 -0.000000300 0.000000068 -0.000000087 9 7 -0.000000446 -0.000002040 -0.000001166 10 6 0.000000910 -0.000000886 0.000000262 11 6 0.000000990 0.000000041 0.000000581 12 6 0.000000445 0.000000040 0.000000372 13 6 0.000000097 0.000000363 0.000000144 14 6 -0.000000186 0.000000649 0.000000201 15 6 -0.000000588 0.000000793 -0.000000021 16 6 -0.000000013 0.000000452 0.000000044 17 6 -0.000000008 0.000000261 0.000000112 18 6 -0.000000129 -0.000000072 -0.000000043 19 6 -0.000000292 -0.000001755 -0.000000913 20 6 -0.000000201 -0.000000481 -0.000000260 21 6 -0.000000017 -0.000000635 -0.000000372 22 6 -0.000000052 -0.000001055 -0.000000555 23 6 -0.000000402 -0.000001250 -0.000000755 24 6 -0.000000492 -0.000001130 -0.000000799 25 6 -0.000000393 -0.000000767 -0.000000517 26 6 -0.000000007 0.000000524 0.000000257 27 6 -0.000000205 0.000000358 0.000000001 28 6 -0.000000233 0.000000499 0.000000130 29 6 -0.000000110 0.000000926 0.000000311 30 6 0.000000095 0.000001102 0.000000480 31 6 0.000000136 0.000000900 0.000000512 32 1 0.000001016 -0.000001117 0.000000107 33 1 0.000000941 0.000000161 0.000000680 34 1 -0.000000179 -0.000000142 -0.000000139 35 1 -0.000000049 0.000000936 0.000000377 36 1 0.000000051 0.000000253 0.000000149 37 1 0.000000118 -0.000000437 -0.000000132 38 1 0.000000030 -0.000001173 -0.000000501 39 1 -0.000000616 -0.000001340 -0.000000935 40 1 -0.000000530 -0.000000605 -0.000000595 41 1 -0.000000324 0.000000062 -0.000000184 42 1 -0.000000145 0.000001041 0.000000372 43 1 0.000000194 0.000001386 0.000000732 44 1 0.000000636 0.000000481 0.000000540 45 1 0.000000521 0.000000064 0.000000390 46 1 -0.000000805 0.000000543 -0.000000247 47 1 -0.000000797 0.000001029 -0.000000013 48 1 -0.000000678 0.000001000 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002040 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000035 Search for a local minimum. Step number 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= 2.23D-11 DEPred=-2.06D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-2.10424598D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235419D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 -0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 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 0.000022 0.000004 NO Predicted change in Energy=-8.772985D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979391 6.699119 2 9 0 -1.993586 10.817058 2.790058 3 9 0 2.391080 9.345646 -0.041699 4 8 0 1.083797 8.428311 4.480285 5 7 0 1.110953 11.214350 5.090828 6 7 0 2.125216 10.941053 5.939608 7 7 0 2.681776 12.650530 4.565855 8 7 0 -0.489283 7.380108 6.492278 9 7 0 3.766232 4.199922 11.972469 10 6 0 3.039712 11.827075 5.584908 11 6 0 1.460310 12.231185 4.281565 12 6 0 -0.109732 10.439016 5.114066 13 6 0 -0.053226 9.196319 4.182439 14 6 0 -1.352498 8.344418 4.379584 15 6 0 -1.369604 7.119274 3.455853 16 6 0 -1.475247 7.895612 5.810158 17 6 0 -2.183636 7.277657 8.054229 18 6 0 -0.864002 7.030442 7.772138 19 6 0 2.981161 4.681981 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110539 6.363058 10.063674 22 6 0 0.820058 5.787228 10.912891 23 6 0 2.016351 5.273840 10.389999 24 6 0 2.265933 5.345785 9.012362 25 6 0 1.325523 5.921021 8.171986 26 6 0 0.071675 9.646019 2.730612 27 6 0 1.188209 9.284997 1.974455 28 6 0 1.302800 9.709726 0.659452 29 6 0 0.338855 10.493382 0.044094 30 6 0 -0.779689 10.860658 0.785681 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997087 11.884015 6.085693 33 1 0 0.802710 12.631585 3.522669 34 1 0 0.898810 7.980884 5.329979 35 1 0 -2.210899 8.979279 4.143884 36 1 0 -2.733830 7.070001 8.960798 37 1 0 -1.020622 6.776496 10.485655 38 1 0 0.630893 5.739999 11.979865 39 1 0 3.190900 4.948753 8.607953 40 1 0 1.514030 5.969862 7.105426 41 1 0 1.960923 8.672308 2.421531 42 1 0 0.461934 10.806429 -0.986570 43 1 0 -1.566284 11.471867 0.357105 44 1 0 -0.941654 11.087916 4.835976 45 1 0 -0.251920 10.115137 6.146431 46 1 0 -0.489819 6.497030 3.635495 47 1 0 -2.264909 6.519238 3.637492 48 1 0 -1.371358 7.427246 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927237 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795711 0.000000 5 N 5.446906 3.884526 5.610135 2.852282 0.000000 6 N 5.938298 5.186480 6.196131 3.086754 1.350499 7 N 7.632937 5.326733 5.677704 4.515306 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384772 9 N 9.349246 12.699553 13.141908 9.011523 10.178884 10 C 7.218611 5.845118 6.183600 4.073989 2.083184 11 C 6.596199 4.019172 5.280462 3.826631 1.345701 12 C 4.088690 3.015433 5.833647 2.422627 1.446290 13 C 4.036800 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715556 3.808706 5.597531 2.963480 5.059245 16 C 1.737249 4.233736 7.162075 2.932752 4.268476 17 C 1.714649 6.346257 9.526209 4.977268 5.927362 18 C 2.543235 6.358895 8.775636 4.072377 5.347425 19 C 8.188894 11.583014 12.242486 7.976889 9.179142 20 C 3.982879 7.642661 9.472171 4.749098 6.060095 21 C 4.699298 8.734385 10.829243 6.071733 7.053813 22 C 6.073852 9.959728 11.624693 6.958685 7.964590 23 C 6.764698 10.225750 11.204479 6.763509 8.011905 24 C 6.297186 9.316405 9.899019 5.607061 7.152095 25 C 4.981851 7.997050 8.962595 4.469182 6.128532 26 C 5.267916 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035933 4.683780 29 C 7.843983 3.617370 2.352932 4.949672 5.156108 30 C 6.931673 2.343710 3.610207 4.799895 4.715286 31 C 5.611304 1.354449 4.068829 3.688062 3.682867 32 H 8.006222 6.920099 6.824039 4.796508 3.125377 33 H 6.777309 3.412989 5.101474 4.320133 2.136046 34 H 4.099658 4.781322 5.739720 0.977953 3.249231 35 H 2.845765 2.292923 6.231496 3.357343 4.114237 36 H 2.448640 7.257163 10.606047 6.041049 6.850887 37 H 4.423488 8.746142 11.360697 6.574308 7.303582 38 H 6.770154 10.822059 12.673474 7.979714 8.812367 39 H 7.122451 9.755193 9.735957 5.795243 7.480244 40 H 4.926379 7.377064 7.952769 3.622214 5.632560 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994053 6.125552 43 H 7.374025 2.555508 4.510054 5.769469 5.444451 44 H 4.150911 2.316399 6.159086 3.361913 2.072228 45 H 3.497174 3.845950 6.772778 2.721316 2.044502 46 H 4.208566 4.651743 5.471376 2.630548 5.189757 47 H 3.463581 4.388965 6.572919 3.945718 5.962609 48 H 4.611341 3.467619 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452120 6.445468 0.000000 9 N 9.194084 11.289231 7.632528 0.000000 10 C 1.321798 1.358184 5.749142 9.975080 0.000000 11 C 2.203554 1.322365 5.676364 11.356429 2.087228 12 C 2.434862 3.603310 3.376454 10.049233 3.473816 13 C 3.298083 4.422535 2.970542 10.011833 4.295819 14 C 4.612015 5.903614 2.477601 10.051375 5.733516 15 C 5.743588 6.945543 3.172203 10.364949 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038071 8.044175 2.306734 7.760539 7.353782 18 C 5.252282 7.378223 1.378668 6.862484 6.559775 19 C 8.260734 10.412965 6.486680 1.163207 9.126260 20 C 5.642885 7.882521 2.462903 5.393134 6.868961 21 C 6.554736 8.806551 3.732655 4.832391 7.735562 22 C 7.280034 9.531829 4.877854 3.510297 8.354281 23 C 7.206604 9.422261 5.089872 2.592218 8.190303 24 C 6.385033 8.561755 4.252119 3.510859 7.372468 25 C 5.551914 7.754347 2.871215 4.833519 6.671798 26 C 4.023903 4.382674 4.427093 11.345556 4.659748 27 C 4.398061 4.502544 5.182017 11.509320 4.788067 28 C 5.483848 5.080343 6.531503 12.822277 5.635614 29 C 6.176454 5.530722 7.208145 13.915484 6.306662 30 C 5.916748 5.429097 6.690577 13.790396 6.209216 31 C 4.909436 4.874145 5.366030 12.572105 5.435010 32 H 2.101052 2.151162 6.370087 9.682598 1.081941 33 H 3.232416 2.149299 6.169751 12.299371 3.147101 34 H 3.261644 5.056526 1.907530 8.163360 4.409267 35 H 5.086755 6.131427 3.322087 10.947835 6.144542 36 H 6.908181 8.932335 3.350784 7.717404 8.207325 37 H 6.921443 9.124475 4.073540 5.635896 8.124776 38 H 8.109788 10.340652 5.835955 3.493170 9.151523 39 H 6.645555 8.712929 4.891965 3.494528 7.514850 40 H 5.142511 7.241849 2.525472 5.647407 6.240723 41 H 4.189399 4.576462 4.923847 10.699617 4.596008 42 H 7.124365 6.257622 8.281162 14.916468 7.132389 43 H 6.713663 6.094984 7.452701 14.704883 6.976481 44 H 3.262708 3.955246 4.086051 10.978987 4.118073 45 H 2.525013 4.187244 2.767008 9.223775 3.752450 46 H 5.647715 6.984994 2.990156 9.638247 6.683351 47 H 6.642694 7.932483 3.470410 10.546360 7.752713 48 H 6.086790 6.954804 4.179245 11.326960 6.993730 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392791 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901004 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969526 2.522588 1.504339 2.481252 17 C 7.214484 4.789554 4.817745 3.915583 4.672558 18 C 6.680888 4.387784 4.270167 3.670775 4.346705 19 C 10.393950 8.972063 8.928115 8.919971 9.263381 20 C 7.399995 5.369003 5.282847 4.933550 5.478300 21 C 8.386613 6.411869 6.528368 6.146311 6.769077 22 C 9.268710 7.491996 7.594966 7.344612 7.885200 23 C 9.275064 7.683407 7.629075 7.543387 7.934273 24 C 8.392748 6.839700 6.597975 6.599051 6.872931 25 C 7.414292 5.641198 5.342753 5.237076 5.562502 26 C 3.319163 2.518453 1.525002 2.538019 2.997949 27 C 3.751909 3.587976 2.534604 3.622778 3.664328 28 C 4.416137 4.729767 3.809702 4.770121 4.655324 29 C 4.715271 5.090069 4.354538 5.125933 5.093480 30 C 4.372316 4.400176 3.851719 4.424445 4.634197 31 C 3.676386 3.114031 2.564716 3.127938 3.614973 32 H 3.132196 4.460723 5.220261 6.637591 7.643310 33 H 1.081055 2.858750 3.601246 4.874323 5.925284 34 H 4.413561 2.665744 1.923670 2.470586 3.066010 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131658 5.747478 5.877039 4.951741 5.671680 37 H 8.625508 6.564887 6.820698 6.312893 7.046800 38 H 10.103824 8.352753 8.556519 8.275331 8.863586 39 H 8.645600 7.296877 6.939117 7.074751 7.214810 40 H 6.868861 5.155139 4.627112 4.613644 4.791229 41 H 4.046721 3.828658 2.726203 3.862673 3.817610 42 H 5.547966 6.138368 5.438428 6.176509 6.056796 43 H 5.013802 5.081043 4.701132 5.099703 5.346587 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178950 46 H 6.091055 4.227280 2.788534 2.170420 1.092464 47 H 6.849703 4.710597 3.515007 2.171285 1.092981 48 H 5.882897 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424894 23 C 6.327708 5.206822 4.270279 1.429010 2.800917 24 C 5.545463 4.944574 3.764667 2.452432 2.425319 25 C 4.161917 3.764109 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756190 10.290605 6.763101 27 C 4.872063 7.236187 6.550398 10.519818 7.365668 28 C 6.126853 8.529532 7.903411 11.853927 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546682 30 C 5.875429 8.224401 7.967952 12.731052 9.097489 31 C 4.534315 6.862765 6.616149 11.491817 7.770046 32 H 6.777148 7.955816 7.073292 8.927413 7.172796 33 H 5.731591 7.623506 7.225560 11.306804 8.092717 34 H 2.423631 4.173432 3.158320 7.100100 3.772272 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829014 2.741458 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187452 5.883540 4.634031 2.675956 3.408612 40 H 3.784443 4.035255 2.687819 4.592466 2.152602 41 H 4.888079 7.130899 6.269364 9.753096 6.897772 42 H 7.643366 10.059191 9.629702 13.924449 10.616715 43 H 6.521784 8.787391 8.671919 13.627368 9.876297 44 H 3.380023 5.139820 5.009009 9.885452 6.130858 45 H 2.556541 3.927151 3.540185 8.132906 4.485793 46 H 2.766994 4.796207 4.187643 8.573816 5.083992 47 H 2.690436 4.482117 4.395358 9.435810 5.582032 48 H 3.436360 5.706862 5.403215 10.241549 6.526202 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036469 9.077446 9.031274 7.922573 6.712398 27 C 8.698272 9.605496 9.359304 8.137015 7.052983 28 C 10.081523 10.988723 10.717732 9.473263 8.413856 29 C 10.846821 11.853699 11.708773 10.518613 9.377773 30 C 10.332345 11.439374 11.457456 10.361850 9.131782 31 C 8.978978 10.110005 10.189890 9.146957 7.885058 32 H 7.948453 8.400367 8.132944 7.369582 6.859095 33 H 9.105669 10.072780 10.137532 9.239082 8.180535 34 H 5.103334 5.998935 5.846433 4.729980 3.535834 35 H 6.804414 8.074364 8.403206 7.546283 6.171291 36 H 2.932195 4.252799 5.275703 5.288971 4.291937 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247785 9.040379 8.663091 7.389036 6.406329 42 H 11.923891 12.919667 12.745669 11.534804 10.415957 43 H 11.065108 12.224334 12.325168 11.275116 10.012332 44 H 7.095341 8.254078 8.567406 7.791205 6.554834 45 H 5.426130 6.526797 6.825766 6.107362 4.917500 46 H 6.440752 7.428330 7.307558 6.150629 4.920061 47 H 6.779493 7.936264 8.091758 7.127044 5.814697 48 H 7.831981 8.935014 8.935032 7.822226 6.540011 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627971 5.616669 6.436677 7.198434 7.207981 33 H 3.174172 3.707456 4.121330 4.109447 3.623710 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766228 4.043985 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600775 10.033371 9.220645 37 H 8.340741 9.143961 10.514580 11.166450 10.527484 38 H 10.055764 10.629479 12.015071 12.850781 12.390345 39 H 8.144753 8.174170 9.455710 10.593241 10.578475 40 H 5.893514 6.117445 7.455319 8.467921 8.313857 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995528 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324187 3.653436 4.731990 5.436515 5.219839 47 H 4.007345 4.726430 5.637063 5.957006 5.402466 48 H 2.666408 3.192195 3.926364 4.232195 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472041 0.000000 33 H 3.117170 4.163172 0.000000 34 H 4.434974 5.040324 4.990454 0.000000 35 H 2.835356 7.123707 4.775676 3.474752 0.000000 36 H 7.860921 8.760492 8.544681 5.216188 5.207827 37 H 9.150397 8.403798 9.278457 5.631674 6.818143 38 H 11.044745 9.155406 10.910895 7.022415 8.942668 39 H 9.441238 7.423583 9.517850 5.019223 8.084088 40 H 7.126868 6.494816 7.597412 2.752256 5.630490 41 H 3.369651 5.280825 4.269642 3.172574 4.523807 42 H 3.390748 7.979687 4.876531 6.933496 6.066636 43 H 2.136503 7.996104 4.120421 6.556915 4.579106 44 H 2.813042 5.156232 2.674041 3.644858 2.556623 45 H 4.109389 4.602900 3.785351 2.558478 3.022906 46 H 4.246923 7.426669 6.270257 2.646014 3.063027 47 H 4.426128 8.601577 6.839902 3.874279 2.512201 48 H 3.062287 7.887488 5.749385 3.741838 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312232 0.000000 38 H 4.712222 2.456521 0.000000 39 H 6.302906 4.960175 4.306913 0.000000 40 H 4.764140 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804193 10.086088 7.324583 5.426030 42 H 11.096122 12.249501 13.922130 11.567821 9.485762 43 H 9.734635 11.177288 13.144217 11.543756 9.235812 44 H 6.030729 7.107281 9.061361 8.306330 6.113531 45 H 4.832535 5.528679 7.345076 6.678595 4.606686 46 H 5.807127 6.876375 8.453259 6.377318 4.041502 47 H 5.372226 6.965039 8.864991 7.545711 5.158368 48 H 6.703007 8.111958 9.924058 8.087234 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995943 4.538487 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494522 6.390637 6.054388 4.766711 4.410452 47 H 4.896114 6.870053 5.981434 4.905118 4.824664 48 H 3.557314 5.128277 4.538818 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692797969 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000014 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 4.66D-15 for 3508. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3508. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2783 384. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000017 0.000000704 0.000000339 2 9 0.000000329 0.000001098 0.000000667 3 9 -0.000000428 0.000000342 -0.000000113 4 8 -0.000000114 -0.000000056 -0.000000063 5 7 0.000000644 -0.000000277 0.000000517 6 7 0.000000653 -0.000000512 0.000000037 7 7 0.000001254 -0.000000491 0.000000529 8 7 -0.000000147 0.000000065 -0.000000123 9 7 -0.000000416 -0.000002042 -0.000001149 10 6 0.000000955 -0.000000700 0.000000199 11 6 0.000000841 -0.000000242 0.000000454 12 6 0.000000528 0.000000279 0.000000385 13 6 -0.000000017 0.000000310 0.000000167 14 6 -0.000000183 0.000000670 0.000000163 15 6 -0.000000661 0.000000821 -0.000000030 16 6 -0.000000160 0.000000419 0.000000171 17 6 -0.000000076 0.000000265 0.000000111 18 6 -0.000000144 -0.000000026 -0.000000175 19 6 -0.000000365 -0.000001719 -0.000000955 20 6 -0.000000181 -0.000000492 -0.000000344 21 6 -0.000000073 -0.000000656 -0.000000268 22 6 -0.000000149 -0.000001046 -0.000000491 23 6 -0.000000257 -0.000001320 -0.000000753 24 6 -0.000000425 -0.000001135 -0.000000767 25 6 -0.000000399 -0.000000703 -0.000000594 26 6 -0.000000037 0.000000539 0.000000197 27 6 -0.000000216 0.000000341 0.000000035 28 6 -0.000000264 0.000000555 0.000000052 29 6 -0.000000113 0.000000899 0.000000343 30 6 0.000000081 0.000001090 0.000000554 31 6 0.000000127 0.000000905 0.000000445 32 1 0.000000995 -0.000001130 0.000000110 33 1 0.000000869 0.000000228 0.000000568 34 1 -0.000000158 -0.000000134 -0.000000169 35 1 -0.000000024 0.000000927 0.000000390 36 1 0.000000008 0.000000282 0.000000112 37 1 0.000000130 -0.000000487 -0.000000128 38 1 0.000000007 -0.000001185 -0.000000497 39 1 -0.000000605 -0.000001313 -0.000000953 40 1 -0.000000501 -0.000000599 -0.000000556 41 1 -0.000000326 0.000000051 -0.000000167 42 1 -0.000000147 0.000001049 0.000000366 43 1 0.000000208 0.000001387 0.000000724 44 1 0.000000640 0.000000453 0.000000608 45 1 0.000000533 0.000000037 0.000000301 46 1 -0.000000779 0.000000532 -0.000000235 47 1 -0.000000774 0.000001034 -0.000000023 48 1 -0.000000678 0.000000983 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000605 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 0.000000032 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -1.91D-11 DEPred=-8.77D-12 R= 2.18D+00 Trust test= 2.18D+00 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.82192842D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235426D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-7.843663D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979385 6.699118 2 9 0 -1.993587 10.817063 2.790058 3 9 0 2.391071 9.345638 -0.041704 4 8 0 1.083792 8.428312 4.480284 5 7 0 1.110960 11.214344 5.090830 6 7 0 2.125212 10.941047 5.939624 7 7 0 2.681802 12.650502 4.565857 8 7 0 -0.489285 7.380114 6.492279 9 7 0 3.766242 4.199942 11.972470 10 6 0 3.039720 11.827056 5.584923 11 6 0 1.460335 12.231165 4.281558 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352503 8.344423 4.379585 15 6 0 -1.369614 7.119279 3.455854 16 6 0 -1.475251 7.895615 5.810159 17 6 0 -2.183639 7.277650 8.054227 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981169 4.681997 11.262304 20 6 0 0.123672 6.433772 8.681939 21 6 0 -0.110553 6.363030 10.063670 22 6 0 0.820047 5.787205 10.912887 23 6 0 2.016357 5.273850 10.389999 24 6 0 2.265952 5.345825 9.012366 25 6 0 1.325538 5.921056 8.171990 26 6 0 0.071670 9.646019 2.730611 27 6 0 1.188203 9.284993 1.974453 28 6 0 1.302793 9.709721 0.659449 29 6 0 0.338849 10.493380 0.044092 30 6 0 -0.779693 10.860660 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883993 6.085718 33 1 0 0.802747 12.631562 3.522650 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210903 8.979287 4.143888 36 1 0 -2.733835 7.069992 8.960795 37 1 0 -1.020649 6.776441 10.485648 38 1 0 0.630871 5.739953 11.979858 39 1 0 3.190931 4.948820 8.607959 40 1 0 1.514057 5.969920 7.105433 41 1 0 1.960916 8.672303 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566286 11.471870 0.357105 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489831 6.497034 3.635492 47 1 0 -2.264920 6.519245 3.637494 48 1 0 -1.371371 7.427253 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927243 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639108 4.246559 4.795711 0.000000 5 N 5.446913 3.884533 5.610138 2.852276 0.000000 6 N 5.938296 5.186486 6.196151 3.086756 1.350499 7 N 7.632946 5.326746 5.677699 4.515291 2.192189 8 N 2.556056 5.270862 7.406259 2.760691 4.384765 9 N 9.349247 12.699551 13.141904 9.011520 10.178866 10 C 7.218612 5.845129 6.183616 4.073983 2.083185 11 C 6.596213 4.019184 5.280448 3.826614 1.345701 12 C 4.088700 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879164 2.439818 3.848501 15 C 3.715551 3.808704 5.597529 2.963482 5.059244 16 C 1.737249 4.233738 7.162074 2.932752 4.268475 17 C 1.714648 6.346262 9.526209 4.977269 5.927366 18 C 2.543235 6.358897 8.775635 4.072377 5.347423 19 C 8.188895 11.583013 12.242482 7.976886 9.179125 20 C 3.982879 7.642662 9.472170 4.749097 6.060087 21 C 4.699297 8.734395 10.829250 6.071742 7.053827 22 C 6.073851 9.959736 11.624699 6.958691 7.964597 23 C 6.764699 10.225749 11.204476 6.763507 8.011890 24 C 6.297188 9.316396 9.899007 5.607048 7.152060 25 C 4.981853 7.997041 8.962583 4.469168 6.128497 26 C 5.267919 2.374904 3.627062 2.359779 3.018344 27 C 6.424960 3.624395 2.348501 2.650282 3.666083 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931677 2.343710 3.610208 4.799895 4.715292 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920111 6.824063 4.796505 3.125377 33 H 6.777329 3.413002 5.101440 4.320111 2.136046 34 H 4.099659 4.781322 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257169 10.606046 6.041050 6.850893 37 H 4.423486 8.746161 11.360711 6.574325 7.303616 38 H 6.770153 10.822072 12.673485 7.979725 8.812386 39 H 7.122453 9.755178 9.735937 5.795223 7.480192 40 H 4.926382 7.377047 7.952748 3.622185 5.632503 41 H 6.561039 4.513746 2.589579 2.251079 3.782800 42 H 8.877449 4.504732 2.597744 5.994053 6.125558 43 H 7.374030 2.555508 4.510054 5.769469 5.444458 44 H 4.150928 2.316399 6.159082 3.361913 2.072229 45 H 3.497181 3.845946 6.772779 2.721318 2.044502 46 H 4.208560 4.651741 5.471372 2.630550 5.189754 47 H 3.463571 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467615 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452108 6.445455 0.000000 9 N 9.194058 11.289193 7.632528 0.000000 10 C 1.321798 1.358184 5.749127 9.975041 0.000000 11 C 2.203554 1.322366 5.676355 11.356402 2.087228 12 C 2.434862 3.603310 3.376454 10.049228 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733514 15 C 5.743590 6.945538 3.172206 10.364955 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038065 8.044177 2.306733 7.760541 7.353777 18 C 5.252271 7.378215 1.378668 6.862484 6.559762 19 C 8.260708 10.412930 6.486681 1.163207 9.126224 20 C 5.642869 7.882505 2.462903 5.393135 6.868941 21 C 6.554742 8.806560 3.732658 4.832391 7.735565 22 C 7.280033 9.531829 4.877856 3.510297 8.354277 23 C 7.206580 9.422231 5.089873 2.592217 8.190270 24 C 6.384987 8.561699 4.252117 3.510859 7.372410 25 C 5.551868 7.754295 2.871213 4.833520 6.671744 26 C 4.023915 4.382674 4.427092 11.345553 4.659757 27 C 4.398077 4.502540 5.182015 11.509317 4.788078 28 C 5.483866 5.080343 6.531502 12.822273 5.635629 29 C 6.176471 5.530729 7.208145 13.915480 6.306679 30 C 5.916762 5.429109 6.690576 13.790393 6.209233 31 C 4.909448 4.874155 5.366030 12.572103 5.435022 32 H 2.101052 2.151162 6.370069 9.682550 1.081941 33 H 3.232416 2.149299 6.169745 12.299348 3.147101 34 H 3.261639 5.056508 1.907528 8.163357 4.409255 35 H 5.086753 6.131430 3.322087 10.947834 6.144543 36 H 6.908175 8.932340 3.350784 7.717407 8.207320 37 H 6.921468 9.124509 4.073545 5.635895 8.124803 38 H 8.109800 10.340668 5.835957 3.493170 9.151534 39 H 6.645492 8.712848 4.891962 3.494528 7.514769 40 H 5.142444 7.241772 2.525467 5.647407 6.240644 41 H 4.189415 4.576450 4.923845 10.699613 4.596015 42 H 7.124383 6.257630 8.281162 14.916464 7.132408 43 H 6.713676 6.095000 7.452702 14.704880 6.976498 44 H 3.262706 3.955250 4.086055 10.978986 4.118073 45 H 2.525008 4.187244 2.767007 9.223774 3.752448 46 H 5.647718 6.984984 2.990160 9.638256 6.683348 47 H 6.642694 7.932479 3.470413 10.546369 7.752711 48 H 6.086796 6.954802 4.179248 11.326967 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789563 4.817748 3.915583 4.672554 18 C 6.680885 4.387788 4.270168 3.670775 4.346705 19 C 10.393926 8.972059 8.928113 8.919972 9.263387 20 C 7.399986 5.369005 5.282847 4.933551 5.478302 21 C 8.386628 6.411887 6.528378 6.146314 6.769076 22 C 9.268717 7.492010 7.594973 7.344615 7.885200 23 C 9.275044 7.683405 7.629074 7.543388 7.934278 24 C 8.392704 6.839683 6.597964 6.599050 6.872941 25 C 7.414250 5.641179 5.342741 5.237074 5.562511 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751896 3.587976 2.534604 3.622778 3.664327 28 C 4.416127 4.729767 3.809702 4.770120 4.655322 29 C 4.715268 5.090069 4.354538 5.125933 5.093478 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676390 3.114031 2.564716 3.127938 3.614971 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601235 4.874321 5.925274 34 H 4.413545 2.665743 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131669 5.747487 5.877041 4.951741 5.671676 37 H 8.625546 6.564920 6.820717 6.312900 7.046796 38 H 10.103845 8.352775 8.556531 8.275335 8.863584 39 H 8.645535 7.296847 6.939098 7.074748 7.214823 40 H 6.868796 5.155104 4.627089 4.613640 4.791244 41 H 4.046702 3.828658 2.726203 3.862672 3.817609 42 H 5.547964 6.138367 5.438428 6.176510 6.056794 43 H 5.013811 5.081043 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732847 4.178949 46 H 6.091043 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756190 10.290602 6.763101 27 C 4.872063 7.236187 6.550398 10.519814 7.365667 28 C 6.126853 8.529533 7.903410 11.853924 8.745428 29 C 6.579276 8.992560 8.553450 12.907453 9.546681 30 C 5.875431 8.224404 7.967953 12.731050 9.097489 31 C 4.534316 6.862768 6.616151 11.491815 7.770047 32 H 6.777139 7.955806 7.073274 8.927368 7.172770 33 H 5.731594 7.623521 7.225563 11.306784 8.092713 34 H 2.423631 4.173432 3.158319 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269363 9.753092 6.897770 42 H 7.643366 10.059193 9.629702 13.924446 10.616715 43 H 6.521786 8.787395 8.671921 13.627366 9.876298 44 H 3.380032 5.139835 5.009019 9.885452 6.130865 45 H 2.556541 3.927159 3.540190 8.132905 4.485796 46 H 2.766994 4.796204 4.187644 8.573824 5.083995 47 H 2.690435 4.482111 4.395357 9.435818 5.582034 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036478 9.077453 9.031273 7.922562 6.712387 27 C 8.698280 9.605502 9.359301 8.137003 7.052971 28 C 10.081531 10.988729 10.717730 9.473252 8.413844 29 C 10.846830 11.853706 11.708771 10.518602 9.377763 30 C 10.332354 11.439381 11.457455 10.361840 9.131772 31 C 8.978987 10.110013 10.189889 9.146947 7.885049 32 H 7.948451 8.400356 8.132904 7.369515 6.859033 33 H 9.105688 10.072791 10.137517 9.239043 8.180499 34 H 5.103341 5.998941 5.846431 4.729969 3.535820 35 H 6.804417 8.074366 8.403206 7.546280 6.171288 36 H 2.932190 4.252797 5.275705 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663088 7.389023 6.406316 42 H 11.923899 12.919674 12.745667 11.534793 10.415946 43 H 11.065118 12.224342 12.325167 11.275107 10.012323 44 H 7.095363 8.254095 8.567407 7.791192 6.554821 45 H 5.426151 6.526813 6.825767 6.107347 4.917483 46 H 6.440751 7.428331 7.307565 6.150641 4.920074 47 H 6.779487 7.936261 8.091764 7.127058 5.814712 48 H 7.831981 8.935015 8.935038 7.822235 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627983 5.616685 6.436699 7.198457 7.208001 33 H 3.174156 3.707427 4.121301 4.109427 3.623703 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302190 8.312496 9.600775 10.033373 9.220648 37 H 8.340758 9.143977 10.514595 11.166467 10.527502 38 H 10.055776 10.629490 12.015082 12.850792 12.390357 39 H 8.144735 8.174150 9.455690 10.593222 10.578458 40 H 5.893493 6.117422 7.455298 8.467901 8.313839 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995525 4.059895 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324184 3.653432 4.731986 5.436511 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163172 0.000000 34 H 4.434974 5.040313 4.990436 0.000000 35 H 2.835358 7.123707 4.775682 3.474752 0.000000 36 H 7.860925 8.760481 8.544700 5.216189 5.207826 37 H 9.150416 8.403820 9.278500 5.631689 6.818149 38 H 11.044757 9.155411 10.910920 7.022425 8.942672 39 H 9.441221 7.423491 9.517790 5.019205 8.084084 40 H 7.126849 6.494732 7.597353 2.752227 5.630485 41 H 3.369651 5.280839 4.269609 3.172574 4.523807 42 H 3.390748 7.979713 4.876512 6.933496 6.066638 43 H 2.136503 7.996125 4.120423 6.556915 4.579108 44 H 2.813039 5.156232 2.674050 3.644859 2.556627 45 H 4.109387 4.602896 3.785355 2.558479 3.022900 46 H 4.246920 7.426668 6.270241 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749374 3.741842 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312219 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207929 8.804208 10.086098 7.324562 5.426005 42 H 11.096124 12.249517 13.922141 11.567803 9.485744 43 H 9.734639 11.177306 13.144229 11.543739 9.235795 44 H 6.030745 7.107319 9.061386 8.306305 6.113502 45 H 4.832544 5.528715 7.345101 6.678569 4.606652 46 H 5.807123 6.876371 8.453258 6.377335 4.041522 47 H 5.372219 6.965025 8.864983 7.545732 5.158393 48 H 6.703003 8.111956 9.924057 8.087245 5.702679 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089707 1.771813 0.000000 46 H 3.494519 6.390633 6.054385 4.766714 4.410453 47 H 4.896112 6.870052 5.981433 4.905122 4.824663 48 H 3.557314 5.128275 4.538815 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695595356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000012 -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 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 1332 709. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000039 0.000000723 0.000000297 2 9 0.000000294 0.000001101 0.000000674 3 9 -0.000000452 0.000000357 -0.000000111 4 8 -0.000000161 -0.000000037 -0.000000154 5 7 0.000000727 -0.000000135 0.000000258 6 7 0.000000794 -0.000000627 0.000000293 7 7 0.000000944 -0.000000559 0.000000401 8 7 -0.000000251 0.000000058 -0.000000080 9 7 -0.000000475 -0.000002019 -0.000001194 10 6 0.000000935 -0.000000770 0.000000175 11 6 0.000000927 0.000000016 0.000000513 12 6 0.000000462 0.000000117 0.000000370 13 6 0.000000063 0.000000331 0.000000150 14 6 -0.000000188 0.000000647 0.000000189 15 6 -0.000000612 0.000000803 -0.000000025 16 6 -0.000000043 0.000000449 0.000000078 17 6 -0.000000011 0.000000268 0.000000097 18 6 -0.000000131 -0.000000069 -0.000000062 19 6 -0.000000102 -0.000001874 -0.000000736 20 6 -0.000000189 -0.000000487 -0.000000268 21 6 -0.000000047 -0.000000616 -0.000000410 22 6 -0.000000207 -0.000000988 -0.000000491 23 6 -0.000000437 -0.000001229 -0.000000815 24 6 -0.000000458 -0.000001124 -0.000000945 25 6 -0.000000450 -0.000000729 -0.000000547 26 6 -0.000000015 0.000000533 0.000000243 27 6 -0.000000204 0.000000353 0.000000008 28 6 -0.000000242 0.000000518 0.000000111 29 6 -0.000000112 0.000000919 0.000000324 30 6 0.000000096 0.000001097 0.000000495 31 6 0.000000137 0.000000901 0.000000492 32 1 0.000001010 -0.000001134 0.000000116 33 1 0.000000916 0.000000178 0.000000661 34 1 -0.000000182 -0.000000141 -0.000000147 35 1 -0.000000043 0.000000934 0.000000380 36 1 0.000000045 0.000000262 0.000000135 37 1 0.000000142 -0.000000444 -0.000000127 38 1 0.000000045 -0.000001173 -0.000000471 39 1 -0.000000595 -0.000001365 -0.000000932 40 1 -0.000000524 -0.000000622 -0.000000572 41 1 -0.000000324 0.000000058 -0.000000178 42 1 -0.000000146 0.000001043 0.000000371 43 1 0.000000196 0.000001386 0.000000730 44 1 0.000000640 0.000000466 0.000000558 45 1 0.000000526 0.000000058 0.000000374 46 1 -0.000000794 0.000000538 -0.000000244 47 1 -0.000000789 0.000001031 -0.000000016 48 1 -0.000000677 0.000000995 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002019 RMS 0.000000607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000041 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= 2.59D-11 DEPred=-7.84D-12 R=-3.30D+00 Trust test=-3.30D+00 RLast= 6.58D-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 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-3.23456925D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 -0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 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-0.00000 2.09545 A59 2.09359 -0.00000 0.00000 0.00000 0.00000 2.09359 A60 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10899 0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A66 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 A73 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A74 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A75 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 A76 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A77 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11911 0.00000 0.00000 0.00000 0.00000 2.11911 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08132 A81 2.08307 0.00000 0.00000 0.00000 0.00000 2.08307 A82 2.05228 -0.00000 0.00000 -0.00000 -0.00000 2.05228 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14198 0.00000 0.00000 0.00000 0.00000 3.14198 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11675 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11245 -0.00000 0.00000 0.00000 0.00000 -3.11245 D5 1.28153 -0.00000 0.00000 0.00000 0.00000 1.28153 D6 -0.82131 0.00000 0.00000 0.00000 0.00000 -0.82131 D7 -2.92051 -0.00000 0.00000 0.00000 0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11642 -0.00000 0.00000 0.00000 0.00000 3.11642 D10 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D11 -3.13235 0.00000 0.00000 0.00000 0.00000 -3.13235 D12 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D13 0.03879 -0.00000 0.00000 -0.00000 -0.00000 0.03879 D14 -1.55501 0.00000 0.00000 0.00001 0.00001 -1.55499 D15 2.58200 0.00000 0.00000 0.00002 0.00002 2.58201 D16 0.54350 0.00000 0.00000 0.00002 0.00002 0.54352 D17 1.55411 0.00000 0.00000 0.00002 0.00002 1.55413 D18 -0.59207 0.00000 0.00000 0.00002 0.00002 -0.59205 D19 -2.63056 0.00000 0.00000 0.00002 0.00002 -2.63054 D20 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00194 -0.00000 0.00000 -0.00000 -0.00000 0.00194 D25 3.13150 -0.00000 0.00000 0.00000 0.00000 3.13150 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12396 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D30 0.92915 0.00000 0.00000 0.00001 0.00001 0.92916 D31 3.04369 0.00000 0.00000 0.00001 0.00001 3.04370 D32 -1.12534 0.00000 0.00000 0.00001 0.00001 -1.12533 D33 3.05757 0.00000 0.00000 0.00001 0.00001 3.05758 D34 -1.11107 0.00000 0.00000 0.00001 0.00001 -1.11106 D35 1.00308 0.00000 0.00000 0.00001 0.00001 1.00309 D36 -1.13879 0.00000 0.00000 0.00001 0.00001 -1.13878 D37 0.97575 -0.00000 0.00000 0.00001 0.00001 0.97576 D38 3.08990 0.00000 0.00000 0.00001 0.00001 3.08991 D39 -1.05793 -0.00000 0.00000 0.00000 0.00000 -1.05793 D40 1.07178 0.00000 0.00000 0.00000 0.00000 1.07178 D41 3.13584 -0.00000 0.00000 0.00000 0.00000 3.13584 D42 3.11586 0.00000 0.00000 0.00000 0.00000 3.11586 D43 -1.03762 0.00000 0.00000 0.00000 0.00000 -1.03761 D44 1.02644 -0.00000 0.00000 0.00000 0.00000 1.02645 D45 1.00841 0.00000 0.00000 0.00000 0.00000 1.00841 D46 3.13812 0.00000 0.00000 0.00000 0.00000 3.13812 D47 -1.08101 -0.00000 0.00000 0.00000 0.00000 -1.08100 D48 -0.01089 -0.00000 0.00000 -0.00000 -0.00000 -0.01089 D49 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D50 2.07147 0.00000 0.00000 -0.00000 -0.00000 2.07147 D51 -1.05710 0.00000 0.00000 -0.00000 -0.00000 -1.05710 D52 -2.10969 -0.00000 0.00000 -0.00000 -0.00000 -2.10969 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00833 -0.00000 0.00000 0.00000 0.00000 1.00833 D55 3.10322 -0.00000 0.00000 0.00000 0.00000 3.10322 D56 -1.09004 -0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13136 0.00000 0.00000 0.00000 0.00000 -1.13136 D58 0.96352 0.00000 0.00000 0.00000 0.00000 0.96352 D59 3.05346 0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08729 -0.00000 0.00000 0.00000 0.00000 3.08729 D61 -1.10100 -0.00000 0.00000 0.00000 0.00000 -1.10100 D62 0.98893 -0.00000 0.00000 0.00000 0.00000 0.98893 D63 2.36269 -0.00000 0.00000 -0.00001 -0.00001 2.36267 D64 -0.80738 -0.00000 0.00000 -0.00001 -0.00001 -0.80739 D65 -1.76930 -0.00000 0.00000 -0.00001 -0.00001 -1.76932 D66 1.34381 -0.00000 0.00000 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0.00000 0.00000 3.13969 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11695 0.00000 0.00000 0.00000 0.00000 -3.11695 D88 0.01525 0.00000 0.00000 0.00000 0.00000 0.01525 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D94 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D95 -0.00368 0.00000 0.00000 -0.00000 -0.00000 -0.00368 D96 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13291 0.00000 0.00000 -0.00000 -0.00000 -3.13291 D99 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D100 0.00489 0.00000 0.00000 -0.00000 -0.00000 0.00489 D101 -3.12897 0.00000 0.00000 -0.00000 -0.00000 -3.12897 D102 0.01324 0.00000 0.00000 -0.00000 -0.00000 0.01324 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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=-1.385206D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965469 7.979391 6.699118 2 9 0 -1.993586 10.817056 2.790058 3 9 0 2.391083 9.345650 -0.041698 4 8 0 1.083797 8.428311 4.480285 5 7 0 1.110951 11.214350 5.090829 6 7 0 2.125216 10.941052 5.939607 7 7 0 2.681770 12.650534 4.565859 8 7 0 -0.489283 7.380106 6.492276 9 7 0 3.766231 4.199921 11.972469 10 6 0 3.039710 11.827076 5.584908 11 6 0 1.460304 12.231189 4.281569 12 6 0 -0.109733 10.439015 5.114067 13 6 0 -0.053226 9.196318 4.182439 14 6 0 -1.352497 8.344416 4.379582 15 6 0 -1.369601 7.119272 3.455852 16 6 0 -1.475247 7.895610 5.810156 17 6 0 -2.183635 7.277657 8.054229 18 6 0 -0.864001 7.030442 7.772138 19 6 0 2.981160 4.681980 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110533 6.363069 10.063675 22 6 0 0.820063 5.787240 10.912892 23 6 0 2.016351 5.273839 10.389998 24 6 0 2.265928 5.345773 9.012360 25 6 0 1.325517 5.921009 8.171984 26 6 0 0.071676 9.646019 2.730612 27 6 0 1.188211 9.284998 1.974456 28 6 0 1.302802 9.709728 0.659453 29 6 0 0.338856 10.493384 0.044095 30 6 0 -0.779688 10.860659 0.785681 31 6 0 -0.892153 10.436132 2.099933 32 1 0 3.997086 11.884016 6.085692 33 1 0 0.802702 12.631590 3.522676 34 1 0 0.898810 7.980882 5.329979 35 1 0 -2.210899 8.979277 4.143882 36 1 0 -2.733829 7.070003 8.960798 37 1 0 -1.020612 6.776518 10.485656 38 1 0 0.630903 5.740020 11.979867 39 1 0 3.190890 4.948731 8.607949 40 1 0 1.514020 5.969842 7.105423 41 1 0 1.960925 8.672310 2.421531 42 1 0 0.461936 10.806432 -0.986569 43 1 0 -1.566283 11.471867 0.357105 44 1 0 -0.941655 11.087913 4.835977 45 1 0 -0.251922 10.115135 6.146431 46 1 0 -0.489817 6.497029 3.635494 47 1 0 -2.264906 6.519235 3.637489 48 1 0 -1.371355 7.427244 2.407450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927236 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795710 0.000000 5 N 5.446903 3.884526 5.610135 2.852282 0.000000 6 N 5.938296 5.186479 6.196127 3.086752 1.350499 7 N 7.632934 5.326732 5.677705 4.515309 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384772 9 N 9.349247 12.699553 13.141909 9.011523 10.178885 10 C 7.218609 5.845117 6.183598 4.073989 2.083184 11 C 6.596196 4.019171 5.280466 3.826634 1.345701 12 C 4.088687 3.015433 5.833647 2.422628 1.446290 13 C 4.036799 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008576 5.879165 2.439817 3.848502 15 C 3.715558 3.808707 5.597532 2.963480 5.059245 16 C 1.737249 4.233736 7.162075 2.932752 4.268476 17 C 1.714649 6.346255 9.526209 4.977267 5.927359 18 C 2.543235 6.358894 8.775636 4.072376 5.347424 19 C 8.188894 11.583014 12.242486 7.976889 9.179142 20 C 3.982879 7.642660 9.472171 4.749097 6.060094 21 C 4.699298 8.734380 10.829240 6.071729 7.053804 22 C 6.073852 9.959725 11.624690 6.958681 7.964582 23 C 6.764698 10.225749 11.204479 6.763509 8.011905 24 C 6.297185 9.316407 9.899022 5.607065 7.152103 25 C 4.981850 7.997053 8.962598 4.469187 6.128541 26 C 5.267915 2.374904 3.627062 2.359779 3.018340 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035933 4.683779 29 C 7.843982 3.617370 2.352932 4.949672 5.156108 30 C 6.931672 2.343710 3.610207 4.799895 4.715285 31 C 5.611303 1.354449 4.068829 3.688062 3.682866 32 H 8.006220 6.920098 6.824035 4.796507 3.125377 33 H 6.777305 3.412989 5.101482 4.320137 2.136046 34 H 4.099658 4.781322 5.739720 0.977953 3.249232 35 H 2.845765 2.292923 6.231496 3.357343 4.114237 36 H 2.448641 7.257162 10.606047 6.041048 6.850884 37 H 4.423488 8.746134 11.360690 6.574301 7.303566 38 H 6.770154 10.822053 12.673469 7.979709 8.812354 39 H 7.122450 9.755198 9.735963 5.795250 7.480258 40 H 4.926378 7.377070 7.952777 3.622224 5.632577 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994053 6.125552 43 H 7.374024 2.555508 4.510054 5.769469 5.444450 44 H 4.150907 2.316400 6.159086 3.361913 2.072228 45 H 3.497171 3.845950 6.772778 2.721316 2.044503 46 H 4.208567 4.651744 5.471378 2.630548 5.189757 47 H 3.463583 4.388965 6.572920 3.945718 5.962609 48 H 4.611343 3.467619 4.882064 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452121 6.445469 0.000000 9 N 9.194085 11.289233 7.632528 0.000000 10 C 1.321798 1.358184 5.749143 9.975082 0.000000 11 C 2.203554 1.322365 5.676365 11.356430 2.087228 12 C 2.434862 3.603310 3.376454 10.049233 3.473816 13 C 3.298081 4.422536 2.970542 10.011833 4.295818 14 C 4.612015 5.903615 2.477601 10.051375 5.733516 15 C 5.743587 6.945545 3.172202 10.364948 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038069 8.044172 2.306734 7.760539 7.353780 18 C 5.252281 7.378222 1.378668 6.862484 6.559774 19 C 8.260734 10.412967 6.486681 1.163207 9.126262 20 C 5.642885 7.882521 2.462903 5.393134 6.868961 21 C 6.554727 8.806541 3.732654 4.832391 7.735552 22 C 7.280025 9.531820 4.877854 3.510297 8.354272 23 C 7.206604 9.422262 5.089872 2.592218 8.190304 24 C 6.385042 8.561766 4.252119 3.510859 7.372480 25 C 5.551924 7.754358 2.871216 4.833520 6.671810 26 C 4.023901 4.382675 4.427093 11.345556 4.659747 27 C 4.398057 4.502546 5.182017 11.509320 4.788065 28 C 5.483844 5.080345 6.531503 12.822277 5.635611 29 C 6.176451 5.530723 7.208145 13.915484 6.306659 30 C 5.916746 5.429097 6.690576 13.790397 6.209214 31 C 4.909435 4.874145 5.366030 12.572105 5.435008 32 H 2.101052 2.151162 6.370088 9.682601 1.081941 33 H 3.232416 2.149299 6.169752 12.299372 3.147101 34 H 3.261644 5.056528 1.907530 8.163360 4.409268 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908179 8.932331 3.350784 7.717403 8.207322 37 H 6.921426 9.124456 4.073538 5.635896 8.124757 38 H 8.109775 10.340638 5.835954 3.493171 9.151509 39 H 6.645571 8.712948 4.891966 3.494528 7.514869 40 H 5.142530 7.241870 2.525474 5.647407 6.240744 41 H 4.189395 4.576464 4.923848 10.699617 4.596006 42 H 7.124362 6.257622 8.281162 14.916468 7.132386 43 H 6.713661 6.094983 7.452701 14.704883 6.976479 44 H 3.262708 3.955245 4.086050 10.978987 4.118073 45 H 2.525014 4.187243 2.767008 9.223775 3.752451 46 H 5.647714 6.984996 2.990155 9.638246 6.683351 47 H 6.642693 7.932484 3.470410 10.546361 7.752713 48 H 6.086788 6.954805 4.179244 11.326959 6.993730 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392793 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901006 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969525 2.522588 1.504339 2.481252 17 C 7.214481 4.789551 4.817744 3.915583 4.672559 18 C 6.680886 4.387782 4.270166 3.670775 4.346705 19 C 10.393951 8.972062 8.928115 8.919971 9.263380 20 C 7.399994 5.369002 5.282847 4.933550 5.478300 21 C 8.386603 6.411861 6.528363 6.146310 6.769079 22 C 9.268702 7.491990 7.594962 7.344611 7.885201 23 C 9.275064 7.683406 7.629075 7.543387 7.934273 24 C 8.392757 6.839705 6.597978 6.599052 6.872929 25 C 7.414302 5.641204 5.342757 5.237077 5.562499 26 C 3.319166 2.518453 1.525002 2.538019 2.997950 27 C 3.751912 3.587975 2.534604 3.622779 3.664329 28 C 4.416140 4.729767 3.809702 4.770121 4.655325 29 C 4.715273 5.090069 4.354538 5.125933 5.093481 30 C 4.372317 4.400176 3.851719 4.424445 4.634198 31 C 3.676387 3.114031 2.564716 3.127938 3.614974 32 H 3.132195 4.460723 5.220260 6.637591 7.643309 33 H 1.081055 2.858750 3.601249 4.874324 5.925287 34 H 4.413564 2.665745 1.923670 2.470586 3.066010 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131653 5.747475 5.877037 4.951741 5.671682 37 H 8.625490 6.564873 6.820691 6.312891 7.046802 38 H 10.103810 8.352743 8.556513 8.275330 8.863588 39 H 8.645617 7.296886 6.939123 7.074753 7.214807 40 H 6.868880 5.155151 4.627121 4.613646 4.791225 41 H 4.046725 3.828658 2.726203 3.862673 3.817611 42 H 5.547968 6.138368 5.438428 6.176510 6.056796 43 H 5.013802 5.081043 4.701132 5.099703 5.346587 44 H 2.717326 1.091099 2.189646 2.811381 4.223505 45 H 3.299563 1.091280 2.177377 2.732849 4.178949 46 H 6.091057 4.227280 2.788534 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882899 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433011 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597312 2.535712 1.469441 4.229928 0.000000 21 C 4.722663 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452352 2.424894 23 C 6.327708 5.206821 4.270278 1.429011 2.800917 24 C 5.545463 4.944573 3.764667 2.452433 2.425319 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290605 6.763101 27 C 4.872064 7.236187 6.550398 10.519818 7.365668 28 C 6.126853 8.529532 7.903410 11.853927 8.745429 29 C 6.579276 8.992558 8.553449 12.907456 9.546681 30 C 5.875429 8.224400 7.967951 12.731052 9.097488 31 C 4.534315 6.862764 6.616149 11.491817 7.770045 32 H 6.777148 7.955815 7.073292 8.927415 7.172796 33 H 5.731591 7.623502 7.225558 11.306805 8.092716 34 H 2.423631 4.173431 3.158319 7.100100 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829012 2.741460 2.729869 4.583061 2.163391 38 H 6.866423 5.069180 4.648109 2.675454 3.408064 39 H 6.187453 5.883538 4.634031 2.675956 3.408612 40 H 3.784444 4.035253 2.687818 4.592467 2.152602 41 H 4.888080 7.130899 6.269364 9.753096 6.897772 42 H 7.643366 10.059191 9.629702 13.924450 10.616715 43 H 6.521784 8.787390 8.671918 13.627368 9.876296 44 H 3.380022 5.139816 5.009007 9.885452 6.130857 45 H 2.556540 3.927147 3.540183 8.132905 4.485791 46 H 2.766994 4.796208 4.187644 8.573816 5.083992 47 H 2.690437 4.482120 4.395359 9.435811 5.582032 48 H 3.436360 5.706863 5.403216 10.241549 6.526202 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036465 9.077442 9.031274 7.922576 6.712402 27 C 8.698268 9.605492 9.359304 8.137018 7.052987 28 C 10.081520 10.988720 10.717732 9.473266 8.413859 29 C 10.846817 11.853696 11.708773 10.518616 9.377777 30 C 10.332341 11.439370 11.457456 10.361853 9.131785 31 C 8.978973 10.110001 10.189889 9.146960 7.885062 32 H 7.948443 8.400358 8.132946 7.369594 6.859107 33 H 9.105659 10.072772 10.137533 9.239091 8.180544 34 H 5.103330 5.998932 5.846433 4.729983 3.535838 35 H 6.804412 8.074362 8.403206 7.546284 6.171292 36 H 2.932196 4.252800 5.275702 5.288969 4.291935 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875421 3.411257 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247781 9.040376 8.663091 7.389039 6.406333 42 H 11.923887 12.919664 12.745669 11.534807 10.415960 43 H 11.065104 12.224331 12.325168 11.275119 10.012335 44 H 7.095333 8.254071 8.567404 7.791209 6.554839 45 H 5.426121 6.526789 6.825765 6.107367 4.917506 46 H 6.440754 7.428331 7.307557 6.150626 4.920058 47 H 6.779497 7.936267 8.091758 7.127040 5.814693 48 H 7.831982 8.935015 8.935032 7.822224 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627969 5.616666 6.436673 7.198430 7.207978 33 H 3.174177 3.707463 4.121337 4.109453 3.623713 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059844 4.106760 36 H 7.302186 8.312495 9.600774 10.033371 9.220644 37 H 8.340733 9.143954 10.514573 11.166443 10.527477 38 H 10.055758 10.629474 12.015066 12.850775 12.390340 39 H 8.144759 8.174177 9.455716 10.593247 10.578481 40 H 5.893522 6.117453 7.455326 8.467928 8.313864 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995529 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324188 3.653437 4.731991 5.436516 5.219840 47 H 4.007345 4.726430 5.637064 5.957006 5.402466 48 H 2.666408 3.192196 3.926365 4.232196 3.842986 31 32 33 34 35 31 C 0.000000 32 H 6.472039 0.000000 33 H 3.117173 4.163172 0.000000 34 H 4.434974 5.040324 4.990458 0.000000 35 H 2.835356 7.123707 4.775676 3.474752 0.000000 36 H 7.860920 8.760489 8.544676 5.216188 5.207827 37 H 9.150390 8.403780 9.278440 5.631668 6.818140 38 H 11.044739 9.155391 10.910882 7.022411 8.942667 39 H 9.441244 7.423605 9.517866 5.019229 8.084090 40 H 7.126875 6.494838 7.597430 2.752266 5.630492 41 H 3.369651 5.280822 4.269648 3.172574 4.523807 42 H 3.390748 7.979683 4.876537 6.933496 6.066636 43 H 2.136503 7.996102 4.120423 6.556915 4.579106 44 H 2.813042 5.156232 2.674038 3.644859 2.556623 45 H 4.109389 4.602901 3.785350 2.558478 3.022907 46 H 4.246923 7.426668 6.270261 2.646013 3.063027 47 H 4.426128 8.601576 6.839904 3.874278 2.512201 48 H 3.062288 7.887487 5.749389 3.741837 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312237 0.000000 38 H 4.712224 2.456521 0.000000 39 H 6.302904 4.960175 4.306913 0.000000 40 H 4.764136 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804186 10.086083 7.324590 5.426039 42 H 11.096122 12.249494 13.922124 11.567827 9.485769 43 H 9.734634 11.177280 13.144211 11.543761 9.235818 44 H 6.030725 7.107267 9.061351 8.306339 6.113541 45 H 4.832531 5.528664 7.345066 6.678604 4.606698 46 H 5.807129 6.876378 8.453262 6.377314 4.041496 47 H 5.372229 6.965045 8.864996 7.545705 5.158360 48 H 6.703009 8.111960 9.924059 8.087231 5.702663 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538487 0.000000 45 H 4.566542 7.201887 6.089709 1.771813 0.000000 46 H 3.494523 6.390638 6.054389 4.766711 4.410452 47 H 4.896114 6.870054 5.981434 4.905118 4.824664 48 H 3.557314 5.128277 4.538819 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692718485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000020 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 4.28D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 564. Iteration 1 A^-1*A deviation from orthogonality is 3.36D-15 for 1332 709. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000025 0.000000712 0.000000322 2 9 0.000000345 0.000001092 0.000000659 3 9 -0.000000422 0.000000338 -0.000000116 4 8 -0.000000134 -0.000000054 -0.000000042 5 7 0.000000767 -0.000000143 0.000000498 6 7 0.000000615 -0.000000556 0.000000043 7 7 0.000001151 -0.000000431 0.000000409 8 7 -0.000000135 0.000000043 -0.000000055 9 7 -0.000000364 -0.000002077 -0.000001102 10 6 0.000000949 -0.000000786 0.000000294 11 6 0.000000775 -0.000000289 0.000000413 12 6 0.000000536 0.000000292 0.000000384 13 6 -0.000000008 0.000000290 0.000000168 14 6 -0.000000173 0.000000655 0.000000144 15 6 -0.000000671 0.000000826 -0.000000036 16 6 -0.000000230 0.000000454 0.000000155 17 6 -0.000000024 0.000000264 0.000000099 18 6 -0.000000113 -0.000000040 -0.000000171 19 6 -0.000000549 -0.000001602 -0.000001120 20 6 -0.000000196 -0.000000476 -0.000000395 21 6 -0.000000028 -0.000000681 -0.000000241 22 6 -0.000000060 -0.000001085 -0.000000514 23 6 -0.000000226 -0.000001335 -0.000000748 24 6 -0.000000437 -0.000001144 -0.000000649 25 6 -0.000000385 -0.000000714 -0.000000551 26 6 -0.000000020 0.000000532 0.000000191 27 6 -0.000000226 0.000000340 0.000000050 28 6 -0.000000265 0.000000557 0.000000046 29 6 -0.000000104 0.000000894 0.000000335 30 6 0.000000063 0.000001096 0.000000573 31 6 0.000000112 0.000000908 0.000000448 32 1 0.000001038 -0.000001122 0.000000133 33 1 0.000000924 0.000000210 0.000000619 34 1 -0.000000151 -0.000000122 -0.000000187 35 1 -0.000000022 0.000000929 0.000000395 36 1 -0.000000017 0.000000279 0.000000122 37 1 0.000000111 -0.000000492 -0.000000120 38 1 -0.000000001 -0.000001185 -0.000000526 39 1 -0.000000626 -0.000001297 -0.000000953 40 1 -0.000000492 -0.000000599 -0.000000562 41 1 -0.000000335 0.000000054 -0.000000168 42 1 -0.000000148 0.000001052 0.000000361 43 1 0.000000209 0.000001389 0.000000719 44 1 0.000000642 0.000000445 0.000000625 45 1 0.000000527 0.000000035 0.000000293 46 1 -0.000000777 0.000000533 -0.000000234 47 1 -0.000000771 0.000001033 -0.000000025 48 1 -0.000000678 0.000000979 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000038 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=-1.39D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 8.66D-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 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.98199736D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 -0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 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D102 0.01324 -0.00000 0.00000 0.00000 0.00000 0.01324 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.308009D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979386 6.699118 2 9 0 -1.993588 10.817063 2.790058 3 9 0 2.391072 9.345639 -0.041704 4 8 0 1.083792 8.428312 4.480284 5 7 0 1.110960 11.214344 5.090830 6 7 0 2.125212 10.941047 5.939623 7 7 0 2.681801 12.650503 4.565857 8 7 0 -0.489285 7.380114 6.492279 9 7 0 3.766241 4.199941 11.972470 10 6 0 3.039719 11.827057 5.584922 11 6 0 1.460334 12.231166 4.281558 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277651 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681996 11.262305 20 6 0 0.123672 6.433772 8.681939 21 6 0 -0.110552 6.363031 10.063670 22 6 0 0.820047 5.787206 10.912887 23 6 0 2.016356 5.273850 10.389999 24 6 0 2.265951 5.345823 9.012366 25 6 0 1.325537 5.921055 8.171990 26 6 0 0.071670 9.646019 2.730611 27 6 0 1.188203 9.284993 1.974453 28 6 0 1.302793 9.709722 0.659449 29 6 0 0.338849 10.493380 0.044092 30 6 0 -0.779693 10.860660 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883994 6.085718 33 1 0 0.802746 12.631563 3.522650 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979287 4.143888 36 1 0 -2.733835 7.069992 8.960795 37 1 0 -1.020648 6.776443 10.485649 38 1 0 0.630872 5.739955 11.979858 39 1 0 3.190930 4.948816 8.607959 40 1 0 1.514056 5.969917 7.105433 41 1 0 1.960916 8.672303 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566286 11.471870 0.357104 44 1 0 -0.941648 11.087924 4.835972 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489830 6.497034 3.635493 47 1 0 -2.264919 6.519245 3.637494 48 1 0 -1.371371 7.427252 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927243 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795711 0.000000 5 N 5.446913 3.884533 5.610138 2.852276 0.000000 6 N 5.938295 5.186486 6.196151 3.086756 1.350499 7 N 7.632946 5.326746 5.677699 4.515291 2.192189 8 N 2.556056 5.270862 7.406259 2.760691 4.384765 9 N 9.349247 12.699551 13.141905 9.011520 10.178867 10 C 7.218611 5.845129 6.183616 4.073983 2.083184 11 C 6.596212 4.019183 5.280448 3.826614 1.345701 12 C 4.088699 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848501 15 C 3.715551 3.808705 5.597530 2.963482 5.059244 16 C 1.737249 4.233738 7.162075 2.932752 4.268475 17 C 1.714648 6.346261 9.526209 4.977269 5.927365 18 C 2.543235 6.358897 8.775635 4.072377 5.347423 19 C 8.188895 11.583013 12.242483 7.976887 9.179126 20 C 3.982879 7.642662 9.472170 4.749097 6.060088 21 C 4.699297 8.734395 10.829250 6.071742 7.053827 22 C 6.073851 9.959736 11.624699 6.958691 7.964597 23 C 6.764699 10.225749 11.204476 6.763507 8.011891 24 C 6.297188 9.316396 9.899008 5.607049 7.152061 25 C 4.981853 7.997041 8.962583 4.469169 6.128499 26 C 5.267919 2.374904 3.627062 2.359779 3.018344 27 C 6.424960 3.624395 2.348501 2.650282 3.666083 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799895 4.715292 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920110 6.824063 4.796505 3.125377 33 H 6.777328 3.413002 5.101441 4.320112 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746161 11.360711 6.574325 7.303614 38 H 6.770153 10.822071 12.673484 7.979725 8.812385 39 H 7.122453 9.755178 9.735938 5.795224 7.480194 40 H 4.926382 7.377048 7.952749 3.622187 5.632506 41 H 6.561039 4.513746 2.589579 2.251079 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150927 2.316399 6.159082 3.361913 2.072229 45 H 3.497180 3.845946 6.772779 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463572 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452108 6.445455 0.000000 9 N 9.194059 11.289195 7.632529 0.000000 10 C 1.321798 1.358184 5.749127 9.975043 0.000000 11 C 2.203554 1.322366 5.676355 11.356404 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298086 4.422530 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733514 15 C 5.743590 6.945539 3.172206 10.364955 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038064 8.044177 2.306733 7.760541 7.353777 18 C 5.252271 7.378215 1.378668 6.862484 6.559762 19 C 8.260710 10.412932 6.486681 1.163207 9.126225 20 C 5.642870 7.882506 2.462903 5.393135 6.868941 21 C 6.554742 8.806560 3.732658 4.832391 7.735565 22 C 7.280033 9.531829 4.877856 3.510297 8.354277 23 C 7.206582 9.422232 5.089873 2.592218 8.190272 24 C 6.384989 8.561701 4.252117 3.510859 7.372413 25 C 5.551870 7.754297 2.871213 4.833520 6.671746 26 C 4.023915 4.382674 4.427092 11.345553 4.659757 27 C 4.398077 4.502540 5.182016 11.509317 4.788078 28 C 5.483865 5.080343 6.531502 12.822274 5.635629 29 C 6.176471 5.530729 7.208145 13.915481 6.306679 30 C 5.916762 5.429109 6.690576 13.790394 6.209232 31 C 4.909447 4.874155 5.366030 12.572103 5.435022 32 H 2.101052 2.151162 6.370070 9.682552 1.081941 33 H 3.232416 2.149299 6.169745 12.299349 3.147101 34 H 3.261639 5.056509 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908175 8.932340 3.350784 7.717407 8.207320 37 H 6.921467 9.124508 4.073545 5.635895 8.124801 38 H 8.109800 10.340668 5.835957 3.493170 9.151533 39 H 6.645495 8.712852 4.891962 3.494528 7.514772 40 H 5.142447 7.241775 2.525467 5.647407 6.240648 41 H 4.189414 4.576450 4.923846 10.699613 4.596015 42 H 7.124383 6.257630 8.281162 14.916465 7.132408 43 H 6.713676 6.094999 7.452702 14.704880 6.976498 44 H 3.262706 3.955249 4.086055 10.978986 4.118073 45 H 2.525008 4.187244 2.767007 9.223774 3.752447 46 H 5.647718 6.984984 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470413 10.546368 7.752711 48 H 6.086796 6.954802 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789563 4.817748 3.915583 4.672554 18 C 6.680885 4.387788 4.270168 3.670775 4.346705 19 C 10.393928 8.972059 8.928114 8.919972 9.263386 20 C 7.399986 5.369005 5.282848 4.933551 5.478302 21 C 8.386627 6.411886 6.528377 6.146314 6.769076 22 C 9.268717 7.492010 7.594973 7.344614 7.885200 23 C 9.275045 7.683405 7.629074 7.543388 7.934278 24 C 8.392706 6.839684 6.597964 6.599050 6.872940 25 C 7.414252 5.641180 5.342742 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751896 3.587976 2.534604 3.622778 3.664327 28 C 4.416127 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093478 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874321 5.925274 34 H 4.413545 2.665743 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747487 5.877041 4.951741 5.671676 37 H 8.625545 6.564919 6.820716 6.312899 7.046796 38 H 10.103844 8.352774 8.556531 8.275335 8.863584 39 H 8.645538 7.296849 6.939100 7.074749 7.214822 40 H 6.868799 5.155106 4.627090 4.613641 4.791243 41 H 4.046702 3.828658 2.726203 3.862672 3.817609 42 H 5.547963 6.138367 5.438428 6.176510 6.056794 43 H 5.013810 5.081043 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732847 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764667 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756190 10.290603 6.763101 27 C 4.872063 7.236187 6.550398 10.519815 7.365668 28 C 6.126853 8.529533 7.903410 11.853924 8.745428 29 C 6.579276 8.992560 8.553450 12.907453 9.546681 30 C 5.875431 8.224403 7.967953 12.731050 9.097489 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955806 7.073275 8.927370 7.172771 33 H 5.731593 7.623520 7.225563 11.306785 8.092713 34 H 2.423631 4.173432 3.158319 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269363 9.753092 6.897771 42 H 7.643366 10.059193 9.629702 13.924447 10.616715 43 H 6.521786 8.787395 8.671921 13.627367 9.876298 44 H 3.380031 5.139834 5.009018 9.885452 6.130865 45 H 2.556541 3.927159 3.540190 8.132906 4.485796 46 H 2.766994 4.796204 4.187644 8.573824 5.083995 47 H 2.690435 4.482111 4.395357 9.435817 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036478 9.077453 9.031273 7.922563 6.712388 27 C 8.698280 9.605502 9.359302 8.137004 7.052972 28 C 10.081531 10.988729 10.717730 9.473252 8.413845 29 C 10.846829 11.853706 11.708771 10.518603 9.377763 30 C 10.332354 11.439381 11.457455 10.361840 9.131773 31 C 8.978987 10.110012 10.189889 9.146948 7.885049 32 H 7.948450 8.400357 8.132905 7.369518 6.859036 33 H 9.105688 10.072791 10.137517 9.239045 8.180500 34 H 5.103341 5.998941 5.846431 4.729970 3.535821 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932190 4.252797 5.275705 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663088 7.389024 6.406317 42 H 11.923899 12.919674 12.745667 11.534794 10.415947 43 H 11.065117 12.224342 12.325167 11.275107 10.012324 44 H 7.095363 8.254095 8.567407 7.791193 6.554822 45 H 5.426150 6.526812 6.825767 6.107348 4.917484 46 H 6.440751 7.428331 7.307564 6.150641 4.920073 47 H 6.779487 7.936261 8.091764 7.127057 5.814711 48 H 7.831981 8.935015 8.935037 7.822234 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627983 5.616685 6.436699 7.198457 7.208001 33 H 3.174156 3.707427 4.121301 4.109428 3.623703 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302189 8.312496 9.600775 10.033373 9.220648 37 H 8.340758 9.143976 10.514595 11.166466 10.527501 38 H 10.055776 10.629490 12.015082 12.850792 12.390357 39 H 8.144736 8.174152 9.455691 10.593224 10.578459 40 H 5.893494 6.117424 7.455299 8.467903 8.313840 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745624 3.996888 4.937641 4.995525 4.059895 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324184 3.653432 4.731987 5.436511 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163173 0.000000 34 H 4.434974 5.040313 4.990437 0.000000 35 H 2.835358 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760481 8.544699 5.216189 5.207826 37 H 9.150415 8.403818 9.278498 5.631688 6.818149 38 H 11.044757 9.155410 10.910920 7.022425 8.942672 39 H 9.441222 7.423496 9.517793 5.019206 8.084084 40 H 7.126850 6.494735 7.597356 2.752229 5.630486 41 H 3.369651 5.280838 4.269610 3.172574 4.523807 42 H 3.390748 7.979713 4.876512 6.933496 6.066637 43 H 2.136503 7.996125 4.120422 6.556915 4.579108 44 H 2.813039 5.156232 2.674050 3.644859 2.556627 45 H 4.109387 4.602896 3.785355 2.558479 3.022901 46 H 4.246920 7.426668 6.270242 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749374 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312219 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302913 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207929 8.804207 10.086098 7.324563 5.426007 42 H 11.096124 12.249517 13.922141 11.567804 9.485745 43 H 9.734638 11.177305 13.144229 11.543740 9.235796 44 H 6.030744 7.107317 9.061386 8.306307 6.113504 45 H 4.832543 5.528714 7.345100 6.678570 4.606654 46 H 5.807123 6.876371 8.453258 6.377334 4.041521 47 H 5.372219 6.965025 8.864983 7.545731 5.158392 48 H 6.703003 8.111956 9.924057 8.087245 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089707 1.771813 0.000000 46 H 3.494519 6.390634 6.054385 4.766714 4.410453 47 H 4.896112 6.870052 5.981433 4.905122 4.824663 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695447284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000020 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1332 709. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000039 0.000000699 0.000000305 2 9 0.000000280 0.000001106 0.000000681 3 9 -0.000000468 0.000000363 -0.000000099 4 8 -0.000000142 -0.000000037 -0.000000183 5 7 0.000000546 -0.000000131 0.000000141 6 7 0.000000963 -0.000000677 0.000000464 7 7 0.000000828 -0.000000678 0.000000444 8 7 -0.000000191 0.000000064 -0.000000165 9 7 -0.000000408 -0.000002061 -0.000001133 10 6 0.000000935 -0.000000665 0.000000060 11 6 0.000001170 0.000000177 0.000000521 12 6 0.000000392 0.000000014 0.000000354 13 6 0.000000069 0.000000328 0.000000164 14 6 -0.000000182 0.000000642 0.000000219 15 6 -0.000000606 0.000000802 -0.000000015 16 6 -0.000000146 0.000000483 0.000000021 17 6 -0.000000062 0.000000287 0.000000075 18 6 -0.000000211 -0.000000081 0.000000056 19 6 -0.000000445 -0.000001662 -0.000001049 20 6 -0.000000177 -0.000000484 -0.000000267 21 6 -0.000000035 -0.000000634 -0.000000318 22 6 0.000000003 -0.000001078 -0.000000569 23 6 -0.000000315 -0.000001304 -0.000000688 24 6 -0.000000480 -0.000001151 -0.000000714 25 6 -0.000000359 -0.000000776 -0.000000546 26 6 -0.000000011 0.000000533 0.000000263 27 6 -0.000000169 0.000000346 -0.000000025 28 6 -0.000000248 0.000000524 0.000000100 29 6 -0.000000107 0.000000912 0.000000338 30 6 0.000000117 0.000001092 0.000000472 31 6 0.000000110 0.000000930 0.000000473 32 1 0.000000967 -0.000001149 0.000000104 33 1 0.000000899 0.000000158 0.000000670 34 1 -0.000000184 -0.000000150 -0.000000125 35 1 -0.000000040 0.000000936 0.000000380 36 1 0.000000061 0.000000261 0.000000132 37 1 0.000000126 -0.000000428 -0.000000138 38 1 0.000000024 -0.000001154 -0.000000515 39 1 -0.000000638 -0.000001343 -0.000000950 40 1 -0.000000537 -0.000000613 -0.000000608 41 1 -0.000000322 0.000000056 -0.000000171 42 1 -0.000000147 0.000001040 0.000000380 43 1 0.000000197 0.000001383 0.000000735 44 1 0.000000635 0.000000489 0.000000545 45 1 0.000000530 0.000000058 0.000000409 46 1 -0.000000795 0.000000538 -0.000000245 47 1 -0.000000788 0.000001033 -0.000000016 48 1 -0.000000677 0.000001000 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000049 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= -4.87D-11 DEPred=-1.31D-11 R= 3.72D+00 Trust test= 3.72D+00 RLast= 8.45D-05 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= -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-4.37843073D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -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 0.000190 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.820645D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965468 7.979393 6.699118 2 9 0 -1.993586 10.817055 2.790058 3 9 0 2.391086 9.345652 -0.041696 4 8 0 1.083798 8.428311 4.480286 5 7 0 1.110949 11.214352 5.090828 6 7 0 2.125216 10.941054 5.939603 7 7 0 2.681764 12.650541 4.565858 8 7 0 -0.489283 7.380105 6.492276 9 7 0 3.766229 4.199917 11.972468 10 6 0 3.039707 11.827081 5.584904 11 6 0 1.460298 12.231193 4.281570 12 6 0 -0.109734 10.439014 5.114067 13 6 0 -0.053225 9.196318 4.182439 14 6 0 -1.352496 8.344415 4.379582 15 6 0 -1.369599 7.119270 3.455852 16 6 0 -1.475247 7.895609 5.810156 17 6 0 -2.183634 7.277659 8.054230 18 6 0 -0.864001 7.030442 7.772138 19 6 0 2.981158 4.681976 11.262303 20 6 0 0.123673 6.433769 8.681939 21 6 0 -0.110530 6.363075 10.063676 22 6 0 0.820066 5.787245 10.912893 23 6 0 2.016350 5.273836 10.389998 24 6 0 2.265923 5.345763 9.012359 25 6 0 1.325513 5.921001 8.171983 26 6 0 0.071677 9.646019 2.730613 27 6 0 1.188213 9.284999 1.974457 28 6 0 1.302804 9.709729 0.659454 29 6 0 0.338858 10.493385 0.044096 30 6 0 -0.779687 10.860658 0.785681 31 6 0 -0.892152 10.436132 2.099933 32 1 0 3.997084 11.884023 6.085686 33 1 0 0.802694 12.631595 3.522679 34 1 0 0.898811 7.980881 5.329979 35 1 0 -2.210898 8.979275 4.143881 36 1 0 -2.733828 7.070006 8.960799 37 1 0 -1.020605 6.776531 10.485658 38 1 0 0.630909 5.740031 11.979869 39 1 0 3.190883 4.948716 8.607947 40 1 0 1.514014 5.969828 7.105421 41 1 0 1.960927 8.672311 2.421533 42 1 0 0.461939 10.806433 -0.986568 43 1 0 -1.566282 11.471866 0.357106 44 1 0 -0.941657 11.087911 4.835978 45 1 0 -0.251920 10.115134 6.146432 46 1 0 -0.489815 6.497028 3.635495 47 1 0 -2.264904 6.519234 3.637489 48 1 0 -1.371353 7.427243 2.407449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927234 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639105 4.246559 4.795710 0.000000 5 N 5.446901 3.884524 5.610133 2.852284 0.000000 6 N 5.938297 5.186477 6.196123 3.086752 1.350499 7 N 7.632932 5.326728 5.677705 4.515312 2.192189 8 N 2.556056 5.270861 7.406260 2.760693 4.384775 9 N 9.349246 12.699553 13.141908 9.011523 10.178889 10 C 7.218609 5.845115 6.183594 4.073991 2.083184 11 C 6.596193 4.019168 5.280468 3.826638 1.345701 12 C 4.088685 3.015433 5.833647 2.422628 1.446290 13 C 4.036798 2.886263 4.882650 1.404054 2.500587 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715560 3.808707 5.597532 2.963479 5.059245 16 C 1.737249 4.233735 7.162076 2.932752 4.268477 17 C 1.714649 6.346254 9.526210 4.977267 5.927358 18 C 2.543234 6.358893 8.775636 4.072376 5.347425 19 C 8.188894 11.583014 12.242486 7.976889 9.179146 20 C 3.982879 7.642660 9.472172 4.749097 6.060096 21 C 4.699298 8.734378 10.829238 6.071727 7.053801 22 C 6.073852 9.959723 11.624689 6.958679 7.964580 23 C 6.764698 10.225749 11.204479 6.763509 8.011908 24 C 6.297185 9.316409 9.899025 5.607067 7.152111 25 C 4.981850 7.997055 8.962600 4.469190 6.128549 26 C 5.267915 2.374904 3.627062 2.359779 3.018339 27 C 6.424959 3.624395 2.348501 2.650282 3.666080 28 C 7.595377 4.078214 1.344813 4.035933 4.683778 29 C 7.843982 3.617370 2.352932 4.949672 5.156106 30 C 6.931671 2.343710 3.610207 4.799895 4.715283 31 C 5.611302 1.354449 4.068829 3.688062 3.682865 32 H 8.006221 6.920096 6.824029 4.796509 3.125377 33 H 6.777300 3.412985 5.101488 4.320142 2.136046 34 H 4.099658 4.781322 5.739719 0.977953 3.249235 35 H 2.845765 2.292923 6.231496 3.357343 4.114236 36 H 2.448641 7.257161 10.606047 6.041048 6.850882 37 H 4.423489 8.746130 11.360687 6.574297 7.303558 38 H 6.770155 10.822051 12.673466 7.979706 8.812350 39 H 7.122449 9.755202 9.735967 5.795255 7.480270 40 H 4.926377 7.377074 7.952781 3.622231 5.632590 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994052 6.125550 43 H 7.374023 2.555508 4.510054 5.769469 5.444448 44 H 4.150902 2.316400 6.159087 3.361913 2.072228 45 H 3.497169 3.845951 6.772777 2.721315 2.044503 46 H 4.208569 4.651744 5.471379 2.630548 5.189758 47 H 3.463586 4.388966 6.572921 3.945717 5.962609 48 H 4.611344 3.467620 4.882064 3.365494 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452125 6.445473 0.000000 9 N 9.194091 11.289242 7.632528 0.000000 10 C 1.321798 1.358184 5.749148 9.975091 0.000000 11 C 2.203554 1.322365 5.676368 11.356436 2.087228 12 C 2.434863 3.603310 3.376454 10.049233 3.473816 13 C 3.298081 4.422537 2.970542 10.011833 4.295818 14 C 4.612015 5.903615 2.477601 10.051374 5.733517 15 C 5.743587 6.945546 3.172202 10.364946 6.792520 16 C 4.717502 6.437266 1.305051 8.894116 5.990995 17 C 6.038071 8.044171 2.306734 7.760539 7.353782 18 C 5.252285 7.378224 1.378668 6.862483 6.559778 19 C 8.260740 10.412975 6.486680 1.163207 9.126271 20 C 5.642889 7.882525 2.462903 5.393134 6.868966 21 C 6.554726 8.806539 3.732654 4.832391 7.735552 22 C 7.280026 9.531821 4.877853 3.510297 8.354274 23 C 7.206610 9.422269 5.089872 2.592218 8.190312 24 C 6.385053 8.561780 4.252120 3.510859 7.372494 25 C 5.551935 7.754371 2.871217 4.833519 6.671823 26 C 4.023899 4.382674 4.427093 11.345556 4.659744 27 C 4.398054 4.502547 5.182017 11.509320 4.788062 28 C 5.483840 5.080344 6.531503 12.822277 5.635607 29 C 6.176447 5.530720 7.208145 13.915483 6.306654 30 C 5.916742 5.429093 6.690576 13.790396 6.209210 31 C 4.909432 4.874143 5.366030 12.572105 5.435005 32 H 2.101052 2.151162 6.370093 9.682612 1.081941 33 H 3.232417 2.149299 6.169753 12.299377 3.147101 34 H 3.261646 5.056533 1.907530 8.163360 4.409272 35 H 5.086755 6.131427 3.322087 10.947835 6.144542 36 H 6.908180 8.932330 3.350784 7.717403 8.207323 37 H 6.921421 9.124449 4.073537 5.635896 8.124752 38 H 8.109772 10.340634 5.835953 3.493170 9.151507 39 H 6.645587 8.712967 4.891966 3.494527 7.514889 40 H 5.142547 7.241888 2.525475 5.647407 6.240763 41 H 4.189392 4.576467 4.923848 10.699617 4.596005 42 H 7.124357 6.257619 8.281163 14.916468 7.132381 43 H 6.713658 6.094979 7.452701 14.704882 6.976474 44 H 3.262709 3.955244 4.086049 10.978987 4.118073 45 H 2.525015 4.187243 2.767008 9.223774 3.752451 46 H 5.647714 6.984999 2.990154 9.638244 6.683352 47 H 6.642694 7.932485 3.470409 10.546358 7.752714 48 H 6.086787 6.954806 4.179244 11.326957 6.993729 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392794 1.554162 0.000000 14 C 4.798798 2.543869 1.566113 0.000000 15 C 5.901007 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969524 2.522588 1.504339 2.481252 17 C 7.214479 4.789549 4.817744 3.915583 4.672560 18 C 6.680887 4.387781 4.270165 3.670775 4.346705 19 C 10.393957 8.972063 8.928115 8.919970 9.263378 20 C 7.399996 5.369001 5.282846 4.933550 5.478299 21 C 8.386601 6.411857 6.528361 6.146309 6.769079 22 C 9.268701 7.491987 7.594960 7.344610 7.885201 23 C 9.275069 7.683407 7.629075 7.543386 7.934271 24 C 8.392767 6.839709 6.597980 6.599052 6.872927 25 C 7.414311 5.641208 5.342760 5.237077 5.562497 26 C 3.319166 2.518453 1.525002 2.538019 2.997950 27 C 3.751914 3.587975 2.534604 3.622779 3.664330 28 C 4.416141 4.729767 3.809702 4.770121 4.655326 29 C 4.715272 5.090069 4.354538 5.125934 5.093482 30 C 4.372315 4.400176 3.851719 4.424445 4.634198 31 C 3.676385 3.114031 2.564716 3.127938 3.614974 32 H 3.132195 4.460723 5.220260 6.637592 7.643310 33 H 1.081055 2.858750 3.601251 4.874324 5.925288 34 H 4.413568 2.665745 1.923670 2.470586 3.066009 35 H 4.906283 2.736236 2.168904 1.093369 2.154248 36 H 8.131651 5.747472 5.877037 4.951742 5.671683 37 H 8.625482 6.564865 6.820686 6.312890 7.046804 38 H 10.103806 8.352738 8.556510 8.275329 8.863588 39 H 8.645632 7.296893 6.939127 7.074754 7.214804 40 H 6.868895 5.155159 4.627126 4.613647 4.791221 41 H 4.046728 3.828657 2.726203 3.862674 3.817611 42 H 5.547967 6.138367 5.438428 6.176510 6.056797 43 H 5.013799 5.081043 4.701132 5.099703 5.346588 44 H 2.717325 1.091099 2.189646 2.811380 4.223505 45 H 3.299562 1.091280 2.177377 2.732850 4.178950 46 H 6.091060 4.227279 2.788534 2.170420 1.092464 47 H 6.849705 4.710596 3.515007 2.171285 1.092981 48 H 5.882900 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433011 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722663 3.028548 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452351 2.424894 23 C 6.327708 5.206821 4.270278 1.429010 2.800917 24 C 5.545464 4.944572 3.764667 2.452432 2.425318 25 C 4.161918 3.764107 2.486908 3.718390 1.402643 26 C 3.865293 6.247915 5.756189 10.290605 6.763101 27 C 4.872064 7.236186 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853927 8.745429 29 C 6.579276 8.992558 8.553448 12.907455 9.546681 30 C 5.875429 8.224399 7.967951 12.731052 9.097488 31 C 4.534314 6.862763 6.616148 11.491817 7.770045 32 H 6.777150 7.955817 7.073296 8.927427 7.172803 33 H 5.731590 7.623498 7.225558 11.306809 8.092717 34 H 2.423632 4.173431 3.158319 7.100100 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216017 6.607623 2.940727 37 H 4.829012 2.741461 2.729869 4.583061 2.163391 38 H 6.866423 5.069181 4.648109 2.675454 3.408064 39 H 6.187453 5.883538 4.634031 2.675956 3.408612 40 H 3.784445 4.035252 2.687818 4.592466 2.152602 41 H 4.888080 7.130899 6.269365 9.753095 6.897772 42 H 7.643366 10.059191 9.629702 13.924449 10.616715 43 H 6.521784 8.787389 8.671918 13.627368 9.876296 44 H 3.380020 5.139812 5.009004 9.885451 6.130855 45 H 2.556540 3.927145 3.540182 8.132905 4.485790 46 H 2.766994 4.796209 4.187643 8.573813 5.083991 47 H 2.690437 4.482121 4.395359 9.435808 5.582032 48 H 3.436360 5.706864 5.403215 10.241547 6.526202 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036463 9.077441 9.031274 7.922578 6.712404 27 C 8.698266 9.605490 9.359303 8.137020 7.052990 28 C 10.081518 10.988718 10.717732 9.473268 8.413862 29 C 10.846815 11.853694 11.708773 10.518618 9.377779 30 C 10.332339 11.439368 11.457456 10.361855 9.131787 31 C 8.978971 10.110000 10.189889 9.146962 7.885064 32 H 7.948444 8.400361 8.132956 7.369611 6.859122 33 H 9.105655 10.072770 10.137536 9.239100 8.180553 34 H 5.103328 5.998930 5.846433 4.729986 3.535841 35 H 6.804412 8.074362 8.403206 7.546284 6.171292 36 H 2.932198 4.252801 5.275702 5.288968 4.291934 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875421 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247779 9.040374 8.663091 7.389041 6.406336 42 H 11.923885 12.919662 12.745669 11.534809 10.415962 43 H 11.065102 12.224329 12.325167 11.275120 10.012337 44 H 7.095328 8.254067 8.567404 7.791212 6.554842 45 H 5.426116 6.526785 6.825765 6.107370 4.917510 46 H 6.440754 7.428331 7.307555 6.150623 4.920055 47 H 6.779498 7.936268 8.091757 7.127037 5.814690 48 H 7.831982 8.935014 8.935030 7.822222 6.540007 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627966 5.616662 6.436668 7.198424 7.207973 33 H 3.174180 3.707468 4.121342 4.109455 3.623713 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766228 4.043985 5.002089 5.059844 4.106760 36 H 7.302186 8.312495 9.600774 10.033370 9.220644 37 H 8.340729 9.143950 10.514569 11.166439 10.527473 38 H 10.055755 10.629471 12.015063 12.850772 12.390337 39 H 8.144763 8.174181 9.455720 10.593251 10.578485 40 H 5.893527 6.117458 7.455331 8.467932 8.313868 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745626 3.996891 4.937645 4.995530 4.059899 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324188 3.653438 4.731993 5.436517 5.219841 47 H 4.007345 4.726431 5.637064 5.957007 5.402467 48 H 2.666409 3.192196 3.926365 4.232197 3.842986 31 32 33 34 35 31 C 0.000000 32 H 6.472036 0.000000 33 H 3.117172 4.163172 0.000000 34 H 4.434974 5.040328 4.990461 0.000000 35 H 2.835356 7.123707 4.775674 3.474753 0.000000 36 H 7.860919 8.760492 8.544671 5.216188 5.207827 37 H 9.150386 8.403775 9.278430 5.631664 6.818139 38 H 11.044736 9.155390 10.910876 7.022408 8.942666 39 H 9.441247 7.423628 9.517880 5.019233 8.084091 40 H 7.126879 6.494859 7.597444 2.752272 5.630493 41 H 3.369651 5.280819 4.269655 3.172574 4.523807 42 H 3.390748 7.979676 4.876539 6.933496 6.066636 43 H 2.136503 7.996096 4.120421 6.556915 4.579106 44 H 2.813043 5.156232 2.674037 3.644858 2.556622 45 H 4.109390 4.602901 3.785349 2.558478 3.022908 46 H 4.246924 7.426669 6.270264 2.646012 3.063027 47 H 4.426129 8.601577 6.839904 3.874278 2.512201 48 H 3.062288 7.887486 5.749390 3.741836 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312240 0.000000 38 H 4.712226 2.456521 0.000000 39 H 6.302902 4.960175 4.306913 0.000000 40 H 4.764135 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804183 10.086080 7.324594 5.426044 42 H 11.096122 12.249490 13.922121 11.567831 9.485773 43 H 9.734633 11.177277 13.144208 11.543764 9.235822 44 H 6.030720 7.107258 9.061345 8.306345 6.113548 45 H 4.832529 5.528655 7.345060 6.678610 4.606706 46 H 5.807130 6.876379 8.453262 6.377310 4.041491 47 H 5.372231 6.965048 8.864998 7.545700 5.158354 48 H 6.703010 8.111960 9.924059 8.087228 5.702660 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482150 5.995945 4.538488 0.000000 45 H 4.566542 7.201887 6.089710 1.771813 0.000000 46 H 3.494524 6.390639 6.054390 4.766711 4.410452 47 H 4.896115 6.870054 5.981434 4.905117 4.824665 48 H 3.557314 5.128278 4.538820 4.413942 4.738974 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722071 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692321681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000023 0.000008 -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 3.55D-15 for 3316. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1638 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3316. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2820 2699. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000003 0.000000719 0.000000326 2 9 0.000000360 0.000001087 0.000000654 3 9 -0.000000410 0.000000334 -0.000000124 4 8 -0.000000137 -0.000000053 -0.000000025 5 7 0.000000796 -0.000000158 0.000000549 6 7 0.000000561 -0.000000518 -0.000000033 7 7 0.000001227 -0.000000382 0.000000404 8 7 -0.000000128 0.000000041 -0.000000041 9 7 -0.000000379 -0.000002068 -0.000001115 10 6 0.000000941 -0.000000834 0.000000342 11 6 0.000000679 -0.000000376 0.000000417 12 6 0.000000579 0.000000335 0.000000387 13 6 -0.000000008 0.000000311 0.000000168 14 6 -0.000000173 0.000000650 0.000000139 15 6 -0.000000679 0.000000827 -0.000000043 16 6 -0.000000222 0.000000435 0.000000214 17 6 -0.000000014 0.000000264 0.000000087 18 6 -0.000000092 -0.000000037 -0.000000218 19 6 -0.000000449 -0.000001661 -0.000001029 20 6 -0.000000203 -0.000000469 -0.000000417 21 6 -0.000000059 -0.000000669 -0.000000242 22 6 -0.000000136 -0.000001051 -0.000000490 23 6 -0.000000212 -0.000001343 -0.000000744 24 6 -0.000000437 -0.000001129 -0.000000732 25 6 -0.000000394 -0.000000701 -0.000000586 26 6 -0.000000024 0.000000531 0.000000167 27 6 -0.000000245 0.000000342 0.000000070 28 6 -0.000000266 0.000000557 0.000000050 29 6 -0.000000107 0.000000895 0.000000327 30 6 0.000000052 0.000001096 0.000000591 31 6 0.000000123 0.000000896 0.000000456 32 1 0.000001056 -0.000001117 0.000000140 33 1 0.000000915 0.000000228 0.000000598 34 1 -0.000000154 -0.000000120 -0.000000192 35 1 -0.000000018 0.000000929 0.000000393 36 1 -0.000000026 0.000000279 0.000000128 37 1 0.000000114 -0.000000501 -0.000000124 38 1 -0.000000009 -0.000001190 -0.000000509 39 1 -0.000000611 -0.000001297 -0.000000961 40 1 -0.000000492 -0.000000596 -0.000000541 41 1 -0.000000340 0.000000056 -0.000000170 42 1 -0.000000148 0.000001054 0.000000355 43 1 0.000000208 0.000001391 0.000000716 44 1 0.000000647 0.000000436 0.000000635 45 1 0.000000532 0.000000039 0.000000268 46 1 -0.000000777 0.000000534 -0.000000233 47 1 -0.000000770 0.000001030 -0.000000027 48 1 -0.000000678 0.000000974 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000606 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 0.000000047 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= 3.37D-11 DEPred=-1.82D-11 R=-1.85D+00 Trust test=-1.85D+00 RLast= 9.90D-05 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 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-4.46910032D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 0.00000 0.00000 -0.00000 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2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 0.00000 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0.01324 -0.00000 0.00000 0.00000 0.00000 0.01324 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000032 0.000004 NO Predicted change in Energy=-1.953221D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979386 6.699119 2 9 0 -1.993588 10.817063 2.790058 3 9 0 2.391071 9.345638 -0.041704 4 8 0 1.083792 8.428312 4.480284 5 7 0 1.110960 11.214344 5.090830 6 7 0 2.125211 10.941048 5.939624 7 7 0 2.681802 12.650502 4.565856 8 7 0 -0.489285 7.380114 6.492279 9 7 0 3.766242 4.199942 11.972469 10 6 0 3.039719 11.827056 5.584923 11 6 0 1.460335 12.231165 4.281557 12 6 0 -0.109732 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352503 8.344423 4.379585 15 6 0 -1.369614 7.119279 3.455854 16 6 0 -1.475251 7.895615 5.810159 17 6 0 -2.183639 7.277651 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681996 11.262304 20 6 0 0.123672 6.433772 8.681939 21 6 0 -0.110553 6.363029 10.063670 22 6 0 0.820046 5.787204 10.912887 23 6 0 2.016357 5.273850 10.389998 24 6 0 2.265952 5.345825 9.012366 25 6 0 1.325538 5.921057 8.171990 26 6 0 0.071670 9.646019 2.730611 27 6 0 1.188203 9.284993 1.974452 28 6 0 1.302793 9.709721 0.659448 29 6 0 0.338849 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892157 10.436135 2.099932 32 1 0 3.997090 11.883994 6.085719 33 1 0 0.802748 12.631561 3.522649 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210903 8.979287 4.143888 36 1 0 -2.733835 7.069993 8.960795 37 1 0 -1.020650 6.776440 10.485648 38 1 0 0.630870 5.739951 11.979857 39 1 0 3.190931 4.948820 8.607959 40 1 0 1.514057 5.969920 7.105433 41 1 0 1.960916 8.672303 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566286 11.471870 0.357104 44 1 0 -0.941648 11.087925 4.835971 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489830 6.497034 3.635493 47 1 0 -2.264919 6.519245 3.637495 48 1 0 -1.371371 7.427252 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927243 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795711 0.000000 5 N 5.446912 3.884533 5.610138 2.852276 0.000000 6 N 5.938295 5.186486 6.196152 3.086756 1.350499 7 N 7.632945 5.326747 5.677699 4.515290 2.192189 8 N 2.556056 5.270862 7.406259 2.760691 4.384765 9 N 9.349247 12.699551 13.141904 9.011520 10.178866 10 C 7.218611 5.845129 6.183616 4.073983 2.083185 11 C 6.596212 4.019184 5.280447 3.826613 1.345701 12 C 4.088699 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848501 15 C 3.715551 3.808704 5.597530 2.963482 5.059244 16 C 1.737248 4.233738 7.162075 2.932752 4.268475 17 C 1.714648 6.346262 9.526209 4.977268 5.927365 18 C 2.543235 6.358897 8.775635 4.072377 5.347423 19 C 8.188895 11.583013 12.242482 7.976886 9.179125 20 C 3.982879 7.642662 9.472170 4.749097 6.060088 21 C 4.699297 8.734396 10.829250 6.071742 7.053828 22 C 6.073851 9.959737 11.624699 6.958691 7.964598 23 C 6.764699 10.225749 11.204476 6.763507 8.011891 24 C 6.297188 9.316396 9.899007 5.607049 7.152060 25 C 4.981853 7.997041 8.962583 4.469168 6.128498 26 C 5.267919 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650282 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715293 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006217 6.920111 6.824065 4.796505 3.125377 33 H 6.777329 3.413002 5.101438 4.320110 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746162 11.360712 6.574326 7.303617 38 H 6.770152 10.822072 12.673485 7.979726 8.812387 39 H 7.122453 9.755177 9.735937 5.795223 7.480192 40 H 4.926383 7.377047 7.952748 3.622185 5.632503 41 H 6.561039 4.513746 2.589579 2.251079 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125559 43 H 7.374030 2.555509 4.510054 5.769469 5.444458 44 H 4.150928 2.316399 6.159082 3.361913 2.072229 45 H 3.497180 3.845946 6.772779 2.721318 2.044502 46 H 4.208561 4.651741 5.471372 2.630550 5.189754 47 H 3.463572 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452108 6.445455 0.000000 9 N 9.194058 11.289194 7.632528 0.000000 10 C 1.321798 1.358184 5.749127 9.975042 0.000000 11 C 2.203554 1.322366 5.676355 11.356403 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295819 14 C 4.612014 5.903611 2.477602 10.051376 5.733514 15 C 5.743590 6.945538 3.172206 10.364955 6.792519 16 C 4.717493 6.437261 1.305051 8.894117 5.990986 17 C 6.038064 8.044177 2.306733 7.760541 7.353776 18 C 5.252271 7.378215 1.378668 6.862484 6.559762 19 C 8.260709 10.412930 6.486681 1.163207 9.126224 20 C 5.642870 7.882505 2.462903 5.393135 6.868941 21 C 6.554742 8.806561 3.732658 4.832390 7.735566 22 C 7.280034 9.531830 4.877856 3.510297 8.354278 23 C 7.206581 9.422231 5.089873 2.592217 8.190271 24 C 6.384987 8.561699 4.252117 3.510859 7.372411 25 C 5.551868 7.754295 2.871212 4.833520 6.671744 26 C 4.023916 4.382674 4.427092 11.345553 4.659757 27 C 4.398078 4.502540 5.182016 11.509317 4.788079 28 C 5.483867 5.080343 6.531502 12.822273 5.635630 29 C 6.176472 5.530729 7.208145 13.915480 6.306680 30 C 5.916763 5.429109 6.690577 13.790394 6.209233 31 C 4.909448 4.874155 5.366030 12.572103 5.435023 32 H 2.101052 2.151162 6.370069 9.682550 1.081941 33 H 3.232416 2.149299 6.169745 12.299349 3.147101 34 H 3.261639 5.056508 1.907528 8.163358 4.409255 35 H 5.086753 6.131430 3.322087 10.947834 6.144543 36 H 6.908174 8.932340 3.350784 7.717407 8.207319 37 H 6.921469 9.124511 4.073545 5.635895 8.124803 38 H 8.109801 10.340669 5.835957 3.493170 9.151535 39 H 6.645492 8.712848 4.891961 3.494528 7.514769 40 H 5.142444 7.241771 2.525467 5.647406 6.240644 41 H 4.189415 4.576450 4.923845 10.699613 4.596016 42 H 7.124384 6.257630 8.281162 14.916464 7.132409 43 H 6.713677 6.095000 7.452702 14.704880 6.976499 44 H 3.262705 3.955250 4.086055 10.978986 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752447 46 H 5.647718 6.984984 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470413 10.546368 7.752711 48 H 6.086796 6.954802 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789563 4.817748 3.915583 4.672554 18 C 6.680885 4.387789 4.270168 3.670775 4.346705 19 C 10.393927 8.972059 8.928113 8.919972 9.263386 20 C 7.399986 5.369005 5.282848 4.933551 5.478302 21 C 8.386629 6.411888 6.528378 6.146315 6.769076 22 C 9.268718 7.492011 7.594974 7.344615 7.885200 23 C 9.275045 7.683405 7.629074 7.543388 7.934278 24 C 8.392704 6.839683 6.597964 6.599050 6.872940 25 C 7.414250 5.641180 5.342741 5.237074 5.562511 26 C 3.319157 2.518453 1.525002 2.538019 2.997948 27 C 3.751895 3.587976 2.534604 3.622778 3.664327 28 C 4.416126 4.729767 3.809702 4.770120 4.655323 29 C 4.715267 5.090069 4.354538 5.125933 5.093478 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601235 4.874320 5.925274 34 H 4.413544 2.665743 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747487 5.877041 4.951741 5.671676 37 H 8.625547 6.564921 6.820718 6.312900 7.046795 38 H 10.103846 8.352776 8.556532 8.275336 8.863584 39 H 8.645535 7.296847 6.939098 7.074748 7.214822 40 H 6.868795 5.155104 4.627089 4.613640 4.791243 41 H 4.046701 3.828658 2.726203 3.862672 3.817609 42 H 5.547963 6.138367 5.438428 6.176510 6.056794 43 H 5.013811 5.081043 4.701132 5.099704 5.346585 44 H 2.717333 1.091099 2.189648 2.811386 4.223509 45 H 3.299566 1.091280 2.177376 2.732846 4.178948 46 H 6.091043 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882891 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236187 6.550398 10.519815 7.365668 28 C 6.126853 8.529533 7.903411 11.853924 8.745428 29 C 6.579276 8.992560 8.553450 12.907453 9.546681 30 C 5.875431 8.224403 7.967953 12.731050 9.097490 31 C 4.534316 6.862768 6.616151 11.491815 7.770047 32 H 6.777138 7.955805 7.073274 8.927368 7.172770 33 H 5.731593 7.623521 7.225563 11.306784 8.092713 34 H 2.423631 4.173432 3.158319 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741453 2.729871 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035261 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269363 9.753092 6.897770 42 H 7.643366 10.059193 9.629703 13.924447 10.616715 43 H 6.521786 8.787395 8.671921 13.627366 9.876298 44 H 3.380031 5.139835 5.009019 9.885452 6.130865 45 H 2.556541 3.927159 3.540190 8.132906 4.485797 46 H 2.766994 4.796204 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435817 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036479 9.077453 9.031273 7.922562 6.712387 27 C 8.698281 9.605502 9.359301 8.137003 7.052971 28 C 10.081532 10.988730 10.717730 9.473252 8.413844 29 C 10.846830 11.853706 11.708771 10.518603 9.377763 30 C 10.332354 11.439381 11.457455 10.361840 9.131772 31 C 8.978988 10.110013 10.189889 9.146947 7.885049 32 H 7.948451 8.400357 8.132904 7.369515 6.859033 33 H 9.105689 10.072792 10.137517 9.239043 8.180499 34 H 5.103342 5.998941 5.846431 4.729969 3.535820 35 H 6.804417 8.074366 8.403206 7.546280 6.171288 36 H 2.932190 4.252797 5.275706 5.288977 4.291944 37 H 1.085012 2.132905 3.389740 3.875431 3.404305 38 H 2.147023 1.084641 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663088 7.389023 6.406316 42 H 11.923900 12.919674 12.745667 11.534793 10.415946 43 H 11.065118 12.224342 12.325167 11.275107 10.012323 44 H 7.095364 8.254096 8.567408 7.791192 6.554821 45 H 5.426152 6.526814 6.825767 6.107347 4.917484 46 H 6.440751 7.428330 7.307564 6.150641 4.920073 47 H 6.779486 7.936260 8.091764 7.127058 5.814711 48 H 7.831980 8.935015 8.935037 7.822234 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627984 5.616686 6.436700 7.198458 7.208002 33 H 3.174155 3.707426 4.121299 4.109426 3.623702 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302189 8.312496 9.600775 10.033373 9.220648 37 H 8.340759 9.143978 10.514596 11.166467 10.527503 38 H 10.055776 10.629491 12.015083 12.850793 12.390358 39 H 8.144735 8.174150 9.455690 10.593222 10.578458 40 H 5.893493 6.117422 7.455298 8.467901 8.313839 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745624 3.996888 4.937641 4.995525 4.059895 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324184 3.653432 4.731987 5.436511 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472057 0.000000 33 H 3.117166 4.163173 0.000000 34 H 4.434974 5.040313 4.990436 0.000000 35 H 2.835358 7.123707 4.775682 3.474752 0.000000 36 H 7.860924 8.760480 8.544700 5.216189 5.207826 37 H 9.150416 8.403820 9.278501 5.631689 6.818149 38 H 11.044758 9.155411 10.910922 7.022425 8.942672 39 H 9.441221 7.423492 9.517790 5.019205 8.084084 40 H 7.126849 6.494731 7.597353 2.752227 5.630485 41 H 3.369651 5.280840 4.269607 3.172574 4.523807 42 H 3.390748 7.979714 4.876511 6.933496 6.066637 43 H 2.136503 7.996126 4.120422 6.556915 4.579108 44 H 2.813039 5.156231 2.674051 3.644859 2.556627 45 H 4.109387 4.602895 3.785356 2.558479 3.022900 46 H 4.246920 7.426668 6.270240 2.646018 3.063027 47 H 4.426127 8.601575 6.839896 3.874281 2.512202 48 H 3.062285 7.887494 5.749373 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312218 0.000000 38 H 4.712217 2.456519 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764149 4.301287 4.959124 2.472274 0.000000 41 H 8.207929 8.804208 10.086099 7.324562 5.426005 42 H 11.096124 12.249518 13.922142 11.567803 9.485744 43 H 9.734638 11.177307 13.144230 11.543739 9.235795 44 H 6.030745 7.107320 9.061387 8.306306 6.113503 45 H 4.832543 5.528716 7.345102 6.678569 4.606652 46 H 5.807123 6.876370 8.453257 6.377334 4.041522 47 H 5.372219 6.965024 8.864982 7.545731 5.158393 48 H 6.703003 8.111956 9.924057 8.087245 5.702679 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390633 6.054385 4.766714 4.410453 47 H 4.896112 6.870052 5.981433 4.905123 4.824662 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695658201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000024 -0.000008 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 3.55D-15 for 433. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 433. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3152 1521. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000048 0.000000722 0.000000275 2 9 0.000000282 0.000001108 0.000000673 3 9 -0.000000461 0.000000360 -0.000000110 4 8 -0.000000184 -0.000000027 -0.000000183 5 7 0.000000745 -0.000000082 0.000000171 6 7 0.000000821 -0.000000598 0.000000330 7 7 0.000000851 -0.000000496 0.000000255 8 7 -0.000000300 0.000000068 -0.000000086 9 7 -0.000000446 -0.000002039 -0.000001166 10 6 0.000000913 -0.000000895 0.000000274 11 6 0.000000972 0.000000019 0.000000594 12 6 0.000000457 0.000000056 0.000000372 13 6 0.000000091 0.000000367 0.000000145 14 6 -0.000000191 0.000000650 0.000000197 15 6 -0.000000589 0.000000794 -0.000000018 16 6 -0.000000011 0.000000439 0.000000052 17 6 -0.000000005 0.000000261 0.000000111 18 6 -0.000000126 -0.000000067 -0.000000056 19 6 -0.000000282 -0.000001762 -0.000000903 20 6 -0.000000203 -0.000000481 -0.000000263 21 6 -0.000000019 -0.000000634 -0.000000372 22 6 -0.000000064 -0.000001051 -0.000000551 23 6 -0.000000401 -0.000001250 -0.000000754 24 6 -0.000000491 -0.000001129 -0.000000812 25 6 -0.000000396 -0.000000765 -0.000000521 26 6 -0.000000004 0.000000520 0.000000267 27 6 -0.000000209 0.000000356 0.000000007 28 6 -0.000000233 0.000000503 0.000000122 29 6 -0.000000111 0.000000925 0.000000316 30 6 0.000000095 0.000001101 0.000000482 31 6 0.000000142 0.000000900 0.000000501 32 1 0.000001022 -0.000001115 0.000000107 33 1 0.000000943 0.000000163 0.000000679 34 1 -0.000000173 -0.000000151 -0.000000135 35 1 -0.000000050 0.000000933 0.000000379 36 1 0.000000050 0.000000255 0.000000147 37 1 0.000000120 -0.000000439 -0.000000132 38 1 0.000000030 -0.000001174 -0.000000500 39 1 -0.000000614 -0.000001340 -0.000000936 40 1 -0.000000530 -0.000000604 -0.000000593 41 1 -0.000000320 0.000000058 -0.000000181 42 1 -0.000000145 0.000001040 0.000000374 43 1 0.000000196 0.000001385 0.000000733 44 1 0.000000635 0.000000477 0.000000545 45 1 0.000000521 0.000000065 0.000000385 46 1 -0.000000804 0.000000543 -0.000000247 47 1 -0.000000797 0.000001029 -0.000000013 48 1 -0.000000678 0.000001001 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000606 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 0.000000033 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= 0.00D+00 DEPred=-1.95D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.03D-04 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 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.93290531D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14387 -0.00000 0.00000 0.00000 0.00000 2.14388 A41 2.15705 0.00000 0.00000 -0.00000 -0.00000 2.15705 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 0.00000 -0.00000 -0.00000 2.24930 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11524 -0.00000 0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07542 0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.11967 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11911 0.00000 0.00000 0.00000 0.00000 2.11911 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08132 A81 2.08307 0.00000 0.00000 0.00000 0.00000 2.08307 A82 2.05228 -0.00000 0.00000 -0.00000 -0.00000 2.05228 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14198 0.00000 0.00000 0.00000 0.00000 3.14198 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11675 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11245 -0.00000 0.00000 0.00000 0.00000 -3.11245 D5 1.28153 -0.00000 0.00000 0.00000 0.00000 1.28153 D6 -0.82131 0.00000 0.00000 0.00000 0.00000 -0.82131 D7 -2.92051 -0.00000 0.00000 0.00000 0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11642 -0.00000 0.00000 0.00000 0.00000 3.11642 D10 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 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0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000125 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.199442D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979391 6.699119 2 9 0 -1.993586 10.817058 2.790058 3 9 0 2.391080 9.345646 -0.041699 4 8 0 1.083797 8.428311 4.480285 5 7 0 1.110953 11.214350 5.090828 6 7 0 2.125216 10.941053 5.939608 7 7 0 2.681776 12.650530 4.565855 8 7 0 -0.489283 7.380108 6.492278 9 7 0 3.766232 4.199923 11.972469 10 6 0 3.039712 11.827074 5.584907 11 6 0 1.460310 12.231185 4.281565 12 6 0 -0.109732 10.439016 5.114066 13 6 0 -0.053226 9.196319 4.182439 14 6 0 -1.352498 8.344418 4.379584 15 6 0 -1.369604 7.119274 3.455853 16 6 0 -1.475248 7.895612 5.810158 17 6 0 -2.183636 7.277657 8.054229 18 6 0 -0.864002 7.030442 7.772138 19 6 0 2.981161 4.681981 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110539 6.363057 10.063674 22 6 0 0.820058 5.787228 10.912891 23 6 0 2.016351 5.273840 10.389998 24 6 0 2.265933 5.345786 9.012362 25 6 0 1.325523 5.921021 8.171986 26 6 0 0.071675 9.646019 2.730612 27 6 0 1.188209 9.284997 1.974456 28 6 0 1.302800 9.709726 0.659452 29 6 0 0.338855 10.493383 0.044094 30 6 0 -0.779689 10.860659 0.785681 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997088 11.884015 6.085693 33 1 0 0.802709 12.631585 3.522669 34 1 0 0.898810 7.980883 5.329979 35 1 0 -2.210899 8.979280 4.143884 36 1 0 -2.733831 7.070001 8.960798 37 1 0 -1.020623 6.776496 10.485655 38 1 0 0.630893 5.739999 11.979865 39 1 0 3.190901 4.948754 8.607953 40 1 0 1.514030 5.969863 7.105426 41 1 0 1.960923 8.672308 2.421531 42 1 0 0.461935 10.806429 -0.986570 43 1 0 -1.566283 11.471867 0.357105 44 1 0 -0.941654 11.087916 4.835977 45 1 0 -0.251920 10.115137 6.146431 46 1 0 -0.489820 6.497030 3.635495 47 1 0 -2.264909 6.519238 3.637492 48 1 0 -1.371359 7.427246 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927237 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795710 0.000000 5 N 5.446906 3.884526 5.610135 2.852282 0.000000 6 N 5.938298 5.186480 6.196131 3.086754 1.350499 7 N 7.632938 5.326733 5.677703 4.515306 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384772 9 N 9.349246 12.699553 13.141908 9.011523 10.178884 10 C 7.218611 5.845118 6.183600 4.073989 2.083184 11 C 6.596200 4.019172 5.280462 3.826631 1.345701 12 C 4.088690 3.015433 5.833647 2.422627 1.446290 13 C 4.036800 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715556 3.808706 5.597531 2.963480 5.059245 16 C 1.737249 4.233736 7.162075 2.932752 4.268477 17 C 1.714649 6.346257 9.526209 4.977268 5.927362 18 C 2.543235 6.358895 8.775636 4.072377 5.347425 19 C 8.188894 11.583014 12.242485 7.976889 9.179141 20 C 3.982879 7.642661 9.472171 4.749098 6.060095 21 C 4.699298 8.734385 10.829243 6.071733 7.053813 22 C 6.073852 9.959728 11.624693 6.958684 7.964589 23 C 6.764698 10.225750 11.204479 6.763509 8.011905 24 C 6.297186 9.316404 9.899019 5.607061 7.152095 25 C 4.981851 7.997050 8.962594 4.469182 6.128532 26 C 5.267916 2.374904 3.627062 2.359779 3.018340 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035933 4.683780 29 C 7.843983 3.617370 2.352932 4.949672 5.156108 30 C 6.931673 2.343710 3.610207 4.799895 4.715286 31 C 5.611304 1.354449 4.068829 3.688062 3.682867 32 H 8.006222 6.920099 6.824039 4.796508 3.125377 33 H 6.777309 3.412989 5.101474 4.320133 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249231 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257164 10.606046 6.041049 6.850887 37 H 4.423488 8.746142 11.360696 6.574308 7.303583 38 H 6.770154 10.822059 12.673474 7.979714 8.812367 39 H 7.122451 9.755193 9.735956 5.795243 7.480243 40 H 4.926379 7.377064 7.952769 3.622214 5.632559 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994052 6.125552 43 H 7.374025 2.555508 4.510054 5.769469 5.444450 44 H 4.150911 2.316400 6.159086 3.361913 2.072228 45 H 3.497174 3.845950 6.772778 2.721316 2.044502 46 H 4.208566 4.651743 5.471376 2.630548 5.189757 47 H 3.463581 4.388965 6.572919 3.945718 5.962609 48 H 4.611341 3.467619 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452121 6.445468 0.000000 9 N 9.194084 11.289231 7.632528 0.000000 10 C 1.321798 1.358184 5.749142 9.975080 0.000000 11 C 2.203554 1.322365 5.676364 11.356428 2.087228 12 C 2.434862 3.603310 3.376454 10.049232 3.473816 13 C 3.298083 4.422535 2.970542 10.011833 4.295819 14 C 4.612015 5.903614 2.477601 10.051375 5.733516 15 C 5.743588 6.945543 3.172203 10.364949 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038071 8.044175 2.306734 7.760539 7.353783 18 C 5.252283 7.378223 1.378668 6.862484 6.559775 19 C 8.260733 10.412964 6.486680 1.163207 9.126260 20 C 5.642886 7.882521 2.462903 5.393134 6.868961 21 C 6.554736 8.806552 3.732655 4.832391 7.735562 22 C 7.280034 9.531829 4.877854 3.510297 8.354281 23 C 7.206603 9.422260 5.089872 2.592218 8.190302 24 C 6.385032 8.561754 4.252119 3.510859 7.372468 25 C 5.551913 7.754346 2.871215 4.833520 6.671798 26 C 4.023903 4.382673 4.427093 11.345555 4.659748 27 C 4.398061 4.502544 5.182017 11.509320 4.788067 28 C 5.483847 5.080343 6.531503 12.822276 5.635613 29 C 6.176453 5.530722 7.208145 13.915483 6.306661 30 C 5.916748 5.429097 6.690576 13.790396 6.209216 31 C 4.909436 4.874145 5.366030 12.572105 5.435009 32 H 2.101052 2.151162 6.370087 9.682598 1.081941 33 H 3.232416 2.149299 6.169751 12.299370 3.147101 34 H 3.261644 5.056526 1.907530 8.163360 4.409267 35 H 5.086755 6.131427 3.322087 10.947835 6.144542 36 H 6.908181 8.932335 3.350784 7.717404 8.207325 37 H 6.921443 9.124476 4.073540 5.635896 8.124776 38 H 8.109788 10.340653 5.835955 3.493170 9.151523 39 H 6.645554 8.712928 4.891964 3.494528 7.514849 40 H 5.142510 7.241848 2.525472 5.647407 6.240722 41 H 4.189399 4.576462 4.923847 10.699616 4.596008 42 H 7.124364 6.257621 8.281162 14.916467 7.132388 43 H 6.713663 6.094983 7.452701 14.704882 6.976480 44 H 3.262708 3.955246 4.086050 10.978987 4.118073 45 H 2.525013 4.187244 2.767008 9.223775 3.752450 46 H 5.647715 6.984994 2.990156 9.638247 6.683351 47 H 6.642694 7.932483 3.470410 10.546361 7.752713 48 H 6.086790 6.954804 4.179245 11.326960 6.993730 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392791 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901004 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969526 2.522588 1.504339 2.481252 17 C 7.214484 4.789554 4.817745 3.915583 4.672558 18 C 6.680888 4.387784 4.270167 3.670775 4.346705 19 C 10.393950 8.972062 8.928115 8.919971 9.263381 20 C 7.399995 5.369003 5.282847 4.933550 5.478300 21 C 8.386613 6.411869 6.528368 6.146311 6.769077 22 C 9.268710 7.491996 7.594966 7.344612 7.885200 23 C 9.275064 7.683407 7.629075 7.543387 7.934273 24 C 8.392747 6.839700 6.597974 6.599051 6.872931 25 C 7.414291 5.641197 5.342753 5.237076 5.562502 26 C 3.319163 2.518453 1.525002 2.538019 2.997949 27 C 3.751909 3.587975 2.534604 3.622778 3.664328 28 C 4.416137 4.729767 3.809702 4.770121 4.655324 29 C 4.715270 5.090069 4.354538 5.125933 5.093480 30 C 4.372315 4.400176 3.851719 4.424445 4.634197 31 C 3.676385 3.114031 2.564716 3.127938 3.614973 32 H 3.132196 4.460723 5.220261 6.637591 7.643310 33 H 1.081055 2.858750 3.601246 4.874323 5.925283 34 H 4.413561 2.665744 1.923670 2.470586 3.066010 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131658 5.747478 5.877038 4.951741 5.671680 37 H 8.625508 6.564887 6.820698 6.312893 7.046800 38 H 10.103824 8.352753 8.556519 8.275331 8.863586 39 H 8.645599 7.296876 6.939116 7.074751 7.214810 40 H 6.868860 5.155138 4.627112 4.613644 4.791229 41 H 4.046721 3.828658 2.726203 3.862673 3.817610 42 H 5.547966 6.138368 5.438428 6.176509 6.056796 43 H 5.013802 5.081043 4.701132 5.099703 5.346587 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178950 46 H 6.091055 4.227280 2.788534 2.170420 1.092464 47 H 6.849703 4.710597 3.515007 2.171285 1.092981 48 H 5.882897 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424894 23 C 6.327708 5.206822 4.270279 1.429010 2.800917 24 C 5.545463 4.944574 3.764667 2.452433 2.425319 25 C 4.161917 3.764109 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756189 10.290605 6.763101 27 C 4.872063 7.236187 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853927 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546681 30 C 5.875430 8.224401 7.967952 12.731052 9.097489 31 C 4.534315 6.862765 6.616149 11.491817 7.770046 32 H 6.777148 7.955817 7.073292 8.927413 7.172796 33 H 5.731591 7.623506 7.225560 11.306803 8.092717 34 H 2.423632 4.173432 3.158320 7.100100 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829014 2.741458 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187452 5.883540 4.634031 2.675956 3.408612 40 H 3.784443 4.035255 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753095 6.897772 42 H 7.643366 10.059191 9.629702 13.924449 10.616715 43 H 6.521784 8.787391 8.671919 13.627368 9.876297 44 H 3.380023 5.139819 5.009009 9.885452 6.130858 45 H 2.556541 3.927151 3.540185 8.132905 4.485793 46 H 2.766994 4.796207 4.187643 8.573816 5.083992 47 H 2.690436 4.482117 4.395358 9.435811 5.582032 48 H 3.436360 5.706862 5.403215 10.241549 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036469 9.077446 9.031274 7.922573 6.712398 27 C 8.698272 9.605495 9.359303 8.137014 7.052983 28 C 10.081523 10.988723 10.717732 9.473263 8.413856 29 C 10.846821 11.853699 11.708773 10.518613 9.377773 30 C 10.332345 11.439374 11.457456 10.361849 9.131782 31 C 8.978978 10.110005 10.189890 9.146957 7.885058 32 H 7.948453 8.400367 8.132944 7.369581 6.859094 33 H 9.105669 10.072780 10.137532 9.239081 8.180535 34 H 5.103334 5.998935 5.846433 4.729980 3.535833 35 H 6.804414 8.074363 8.403206 7.546283 6.171291 36 H 2.932195 4.252799 5.275703 5.288971 4.291937 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247785 9.040379 8.663090 7.389035 6.406329 42 H 11.923891 12.919667 12.745668 11.534803 10.415956 43 H 11.065108 12.224334 12.325168 11.275116 10.012332 44 H 7.095341 8.254078 8.567405 7.791204 6.554834 45 H 5.426130 6.526796 6.825766 6.107361 4.917500 46 H 6.440752 7.428330 7.307558 6.150629 4.920061 47 H 6.779493 7.936264 8.091758 7.127044 5.814697 48 H 7.831981 8.935014 8.935032 7.822226 6.540011 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627971 5.616668 6.436677 7.198433 7.207980 33 H 3.174172 3.707456 4.121330 4.109447 3.623709 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043985 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600774 10.033371 9.220645 37 H 8.340741 9.143961 10.514580 11.166450 10.527484 38 H 10.055764 10.629479 12.015071 12.850781 12.390345 39 H 8.144753 8.174170 9.455709 10.593240 10.578475 40 H 5.893514 6.117445 7.455319 8.467921 8.313857 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996891 4.937645 4.995529 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324187 3.653435 4.731990 5.436515 5.219839 47 H 4.007345 4.726429 5.637063 5.957006 5.402466 48 H 2.666408 3.192195 3.926364 4.232195 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472041 0.000000 33 H 3.117170 4.163172 0.000000 34 H 4.434974 5.040324 4.990454 0.000000 35 H 2.835357 7.123707 4.775676 3.474752 0.000000 36 H 7.860921 8.760492 8.544681 5.216189 5.207827 37 H 9.150397 8.403799 9.278457 5.631674 6.818143 38 H 11.044745 9.155406 10.910895 7.022415 8.942668 39 H 9.441238 7.423583 9.517849 5.019223 8.084088 40 H 7.126868 6.494815 7.597412 2.752256 5.630490 41 H 3.369651 5.280825 4.269642 3.172574 4.523807 42 H 3.390748 7.979686 4.876531 6.933496 6.066636 43 H 2.136503 7.996104 4.120421 6.556915 4.579106 44 H 2.813042 5.156232 2.674041 3.644859 2.556623 45 H 4.109389 4.602900 3.785351 2.558478 3.022906 46 H 4.246923 7.426669 6.270257 2.646014 3.063027 47 H 4.426128 8.601577 6.839902 3.874279 2.512201 48 H 3.062287 7.887488 5.749385 3.741838 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312232 0.000000 38 H 4.712222 2.456521 0.000000 39 H 6.302906 4.960175 4.306913 0.000000 40 H 4.764140 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804193 10.086088 7.324583 5.426030 42 H 11.096122 12.249501 13.922130 11.567821 9.485762 43 H 9.734635 11.177288 13.144217 11.543755 9.235812 44 H 6.030729 7.107281 9.061361 8.306330 6.113530 45 H 4.832535 5.528679 7.345076 6.678594 4.606685 46 H 5.807127 6.876375 8.453260 6.377319 4.041502 47 H 5.372226 6.965039 8.864991 7.545711 5.158368 48 H 6.703007 8.111958 9.924058 8.087234 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538487 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494522 6.390637 6.054388 4.766711 4.410452 47 H 4.896114 6.870053 5.981434 4.905118 4.824665 48 H 3.557314 5.128276 4.538818 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692936012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000014 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 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2824 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2865 2405. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000018 0.000000706 0.000000336 2 9 0.000000336 0.000001094 0.000000669 3 9 -0.000000426 0.000000343 -0.000000115 4 8 -0.000000117 -0.000000064 -0.000000050 5 7 0.000000650 -0.000000272 0.000000517 6 7 0.000000658 -0.000000513 0.000000041 7 7 0.000001250 -0.000000491 0.000000527 8 7 -0.000000154 0.000000066 -0.000000121 9 7 -0.000000416 -0.000002043 -0.000001148 10 6 0.000000952 -0.000000706 0.000000203 11 6 0.000000838 -0.000000239 0.000000449 12 6 0.000000526 0.000000272 0.000000386 13 6 -0.000000011 0.000000308 0.000000165 14 6 -0.000000180 0.000000669 0.000000165 15 6 -0.000000660 0.000000820 -0.000000034 16 6 -0.000000152 0.000000428 0.000000166 17 6 -0.000000076 0.000000264 0.000000114 18 6 -0.000000142 -0.000000029 -0.000000170 19 6 -0.000000375 -0.000001712 -0.000000965 20 6 -0.000000181 -0.000000492 -0.000000342 21 6 -0.000000071 -0.000000657 -0.000000269 22 6 -0.000000138 -0.000001051 -0.000000495 23 6 -0.000000256 -0.000001321 -0.000000753 24 6 -0.000000427 -0.000001136 -0.000000756 25 6 -0.000000397 -0.000000705 -0.000000591 26 6 -0.000000039 0.000000541 0.000000187 27 6 -0.000000215 0.000000343 0.000000031 28 6 -0.000000264 0.000000551 0.000000060 29 6 -0.000000112 0.000000900 0.000000337 30 6 0.000000079 0.000001091 0.000000554 31 6 0.000000123 0.000000903 0.000000455 32 1 0.000000992 -0.000001129 0.000000110 33 1 0.000000870 0.000000229 0.000000568 34 1 -0.000000163 -0.000000126 -0.000000174 35 1 -0.000000023 0.000000930 0.000000387 36 1 0.000000008 0.000000281 0.000000113 37 1 0.000000129 -0.000000486 -0.000000128 38 1 0.000000007 -0.000001185 -0.000000498 39 1 -0.000000607 -0.000001313 -0.000000953 40 1 -0.000000502 -0.000000599 -0.000000557 41 1 -0.000000330 0.000000055 -0.000000171 42 1 -0.000000147 0.000001049 0.000000363 43 1 0.000000207 0.000001388 0.000000723 44 1 0.000000641 0.000000454 0.000000605 45 1 0.000000531 0.000000036 0.000000303 46 1 -0.000000780 0.000000533 -0.000000236 47 1 -0.000000774 0.000001034 -0.000000023 48 1 -0.000000678 0.000000982 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 RMS 0.000000605 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 0.000000031 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -7.28D-12 DEPred=-8.20D-12 R= 8.87D-01 Trust test= 8.87D-01 RLast= 6.78D-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 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.71336241D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235426D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.464016D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979386 6.699118 2 9 0 -1.993587 10.817063 2.790058 3 9 0 2.391071 9.345638 -0.041704 4 8 0 1.083792 8.428312 4.480284 5 7 0 1.110960 11.214344 5.090830 6 7 0 2.125212 10.941047 5.939623 7 7 0 2.681802 12.650503 4.565857 8 7 0 -0.489285 7.380114 6.492279 9 7 0 3.766241 4.199941 11.972470 10 6 0 3.039720 11.827056 5.584923 11 6 0 1.460335 12.231166 4.281558 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369614 7.119279 3.455854 16 6 0 -1.475251 7.895615 5.810159 17 6 0 -2.183639 7.277650 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681996 11.262304 20 6 0 0.123672 6.433772 8.681939 21 6 0 -0.110552 6.363030 10.063670 22 6 0 0.820047 5.787205 10.912887 23 6 0 2.016356 5.273850 10.389999 24 6 0 2.265951 5.345824 9.012366 25 6 0 1.325538 5.921056 8.171990 26 6 0 0.071670 9.646019 2.730611 27 6 0 1.188203 9.284993 1.974452 28 6 0 1.302793 9.709721 0.659449 29 6 0 0.338849 10.493380 0.044091 30 6 0 -0.779693 10.860660 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883994 6.085718 33 1 0 0.802747 12.631562 3.522650 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979287 4.143888 36 1 0 -2.733835 7.069992 8.960795 37 1 0 -1.020649 6.776442 10.485649 38 1 0 0.630871 5.739953 11.979858 39 1 0 3.190931 4.948818 8.607959 40 1 0 1.514056 5.969918 7.105433 41 1 0 1.960916 8.672303 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566286 11.471870 0.357104 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489830 6.497034 3.635493 47 1 0 -2.264919 6.519245 3.637494 48 1 0 -1.371371 7.427252 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927243 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639108 4.246559 4.795711 0.000000 5 N 5.446913 3.884533 5.610138 2.852276 0.000000 6 N 5.938296 5.186486 6.196151 3.086756 1.350499 7 N 7.632946 5.326746 5.677699 4.515291 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349247 12.699551 13.141905 9.011520 10.178867 10 C 7.218612 5.845129 6.183616 4.073983 2.083185 11 C 6.596212 4.019183 5.280448 3.826614 1.345701 12 C 4.088699 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848501 15 C 3.715551 3.808705 5.597529 2.963482 5.059244 16 C 1.737249 4.233738 7.162075 2.932752 4.268475 17 C 1.714648 6.346262 9.526209 4.977269 5.927366 18 C 2.543235 6.358897 8.775635 4.072377 5.347423 19 C 8.188895 11.583013 12.242483 7.976886 9.179125 20 C 3.982879 7.642662 9.472170 4.749097 6.060088 21 C 4.699297 8.734395 10.829250 6.071742 7.053827 22 C 6.073851 9.959736 11.624699 6.958691 7.964597 23 C 6.764699 10.225749 11.204476 6.763507 8.011891 24 C 6.297188 9.316396 9.899008 5.607049 7.152061 25 C 4.981853 7.997041 8.962583 4.469169 6.128498 26 C 5.267919 2.374904 3.627062 2.359779 3.018344 27 C 6.424960 3.624395 2.348501 2.650282 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931677 2.343710 3.610208 4.799896 4.715292 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920110 6.824063 4.796505 3.125377 33 H 6.777329 3.413002 5.101440 4.320112 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746161 11.360711 6.574325 7.303615 38 H 6.770153 10.822072 12.673485 7.979725 8.812386 39 H 7.122453 9.755178 9.735937 5.795223 7.480193 40 H 4.926382 7.377048 7.952749 3.622186 5.632505 41 H 6.561039 4.513746 2.589579 2.251079 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374030 2.555509 4.510054 5.769469 5.444458 44 H 4.150928 2.316399 6.159082 3.361913 2.072229 45 H 3.497180 3.845946 6.772780 2.721318 2.044502 46 H 4.208560 4.651741 5.471372 2.630550 5.189754 47 H 3.463572 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452108 6.445455 0.000000 9 N 9.194059 11.289194 7.632528 0.000000 10 C 1.321798 1.358184 5.749127 9.975042 0.000000 11 C 2.203554 1.322366 5.676355 11.356403 2.087228 12 C 2.434862 3.603310 3.376454 10.049228 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733514 15 C 5.743590 6.945539 3.172206 10.364955 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038064 8.044177 2.306733 7.760541 7.353777 18 C 5.252271 7.378215 1.378668 6.862484 6.559762 19 C 8.260709 10.412931 6.486681 1.163207 9.126225 20 C 5.642870 7.882506 2.462903 5.393135 6.868941 21 C 6.554742 8.806560 3.732658 4.832391 7.735565 22 C 7.280034 9.531829 4.877856 3.510297 8.354277 23 C 7.206581 9.422232 5.089873 2.592217 8.190271 24 C 6.384988 8.561700 4.252117 3.510859 7.372412 25 C 5.551870 7.754296 2.871213 4.833520 6.671745 26 C 4.023915 4.382674 4.427092 11.345553 4.659757 27 C 4.398077 4.502540 5.182016 11.509317 4.788078 28 C 5.483866 5.080343 6.531502 12.822274 5.635629 29 C 6.176471 5.530729 7.208145 13.915480 6.306679 30 C 5.916762 5.429109 6.690576 13.790394 6.209233 31 C 4.909448 4.874155 5.366030 12.572103 5.435022 32 H 2.101052 2.151162 6.370070 9.682551 1.081941 33 H 3.232416 2.149299 6.169745 12.299349 3.147101 34 H 3.261639 5.056508 1.907528 8.163358 4.409255 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908175 8.932340 3.350784 7.717407 8.207320 37 H 6.921468 9.124509 4.073545 5.635895 8.124802 38 H 8.109800 10.340668 5.835957 3.493170 9.151534 39 H 6.645494 8.712850 4.891962 3.494528 7.514771 40 H 5.142445 7.241774 2.525467 5.647407 6.240646 41 H 4.189415 4.576450 4.923846 10.699613 4.596015 42 H 7.124383 6.257630 8.281162 14.916464 7.132408 43 H 6.713676 6.095000 7.452702 14.704880 6.976498 44 H 3.262706 3.955249 4.086055 10.978986 4.118073 45 H 2.525008 4.187244 2.767008 9.223774 3.752448 46 H 5.647718 6.984984 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470413 10.546368 7.752711 48 H 6.086796 6.954802 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789563 4.817748 3.915583 4.672554 18 C 6.680885 4.387788 4.270168 3.670775 4.346705 19 C 10.393927 8.972059 8.928113 8.919972 9.263386 20 C 7.399986 5.369005 5.282848 4.933551 5.478302 21 C 8.386628 6.411887 6.528378 6.146314 6.769076 22 C 9.268717 7.492010 7.594974 7.344615 7.885200 23 C 9.275045 7.683405 7.629074 7.543388 7.934278 24 C 8.392705 6.839683 6.597964 6.599050 6.872940 25 C 7.414252 5.641180 5.342742 5.237074 5.562511 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751896 3.587976 2.534604 3.622778 3.664327 28 C 4.416127 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093478 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676390 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874321 5.925274 34 H 4.413545 2.665743 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131669 5.747487 5.877041 4.951741 5.671676 37 H 8.625545 6.564919 6.820717 6.312900 7.046796 38 H 10.103844 8.352775 8.556531 8.275335 8.863584 39 H 8.645537 7.296848 6.939099 7.074748 7.214822 40 H 6.868797 5.155105 4.627090 4.613640 4.791243 41 H 4.046702 3.828658 2.726203 3.862672 3.817609 42 H 5.547964 6.138367 5.438428 6.176510 6.056794 43 H 5.013811 5.081043 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732847 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764668 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126853 8.529533 7.903411 11.853924 8.745428 29 C 6.579276 8.992560 8.553450 12.907453 9.546681 30 C 5.875431 8.224404 7.967953 12.731050 9.097489 31 C 4.534316 6.862768 6.616151 11.491815 7.770047 32 H 6.777139 7.955806 7.073275 8.927369 7.172771 33 H 5.731594 7.623521 7.225563 11.306785 8.092713 34 H 2.423631 4.173432 3.158319 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269363 9.753092 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616715 43 H 6.521786 8.787395 8.671921 13.627366 9.876298 44 H 3.380031 5.139835 5.009019 9.885452 6.130865 45 H 2.556541 3.927159 3.540190 8.132906 4.485796 46 H 2.766994 4.796204 4.187644 8.573824 5.083995 47 H 2.690435 4.482111 4.395357 9.435817 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036478 9.077453 9.031273 7.922563 6.712388 27 C 8.698280 9.605502 9.359302 8.137003 7.052972 28 C 10.081531 10.988729 10.717730 9.473252 8.413845 29 C 10.846830 11.853706 11.708771 10.518603 9.377763 30 C 10.332354 11.439381 11.457455 10.361840 9.131773 31 C 8.978987 10.110013 10.189889 9.146948 7.885049 32 H 7.948451 8.400357 8.132905 7.369517 6.859035 33 H 9.105688 10.072791 10.137517 9.239044 8.180500 34 H 5.103341 5.998941 5.846431 4.729969 3.535821 35 H 6.804417 8.074366 8.403206 7.546280 6.171288 36 H 2.932190 4.252797 5.275705 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663088 7.389023 6.406317 42 H 11.923899 12.919674 12.745667 11.534793 10.415947 43 H 11.065117 12.224342 12.325167 11.275107 10.012324 44 H 7.095363 8.254095 8.567407 7.791192 6.554821 45 H 5.426151 6.526813 6.825767 6.107347 4.917484 46 H 6.440751 7.428331 7.307565 6.150641 4.920073 47 H 6.779487 7.936261 8.091764 7.127058 5.814711 48 H 7.831981 8.935015 8.935038 7.822235 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627983 5.616685 6.436699 7.198457 7.208001 33 H 3.174156 3.707427 4.121301 4.109428 3.623703 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220648 37 H 8.340758 9.143977 10.514595 11.166467 10.527502 38 H 10.055776 10.629490 12.015082 12.850792 12.390357 39 H 8.144735 8.174151 9.455691 10.593223 10.578459 40 H 5.893493 6.117423 7.455299 8.467902 8.313839 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995525 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324184 3.653432 4.731986 5.436511 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163172 0.000000 34 H 4.434974 5.040313 4.990436 0.000000 35 H 2.835358 7.123707 4.775682 3.474752 0.000000 36 H 7.860924 8.760481 8.544700 5.216189 5.207826 37 H 9.150415 8.403819 9.278499 5.631689 6.818149 38 H 11.044757 9.155411 10.910920 7.022425 8.942672 39 H 9.441221 7.423494 9.517791 5.019206 8.084084 40 H 7.126850 6.494734 7.597355 2.752228 5.630485 41 H 3.369651 5.280839 4.269609 3.172575 4.523807 42 H 3.390748 7.979713 4.876512 6.933496 6.066637 43 H 2.136503 7.996125 4.120423 6.556915 4.579108 44 H 2.813039 5.156231 2.674050 3.644859 2.556627 45 H 4.109387 4.602896 3.785355 2.558479 3.022900 46 H 4.246920 7.426668 6.270241 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749374 3.741842 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312219 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804208 10.086098 7.324563 5.426006 42 H 11.096124 12.249517 13.922141 11.567804 9.485744 43 H 9.734638 11.177306 13.144229 11.543740 9.235796 44 H 6.030745 7.107318 9.061386 8.306306 6.113503 45 H 4.832543 5.528715 7.345101 6.678570 4.606653 46 H 5.807123 6.876371 8.453258 6.377335 4.041522 47 H 5.372219 6.965025 8.864983 7.545731 5.158393 48 H 6.703003 8.111956 9.924057 8.087245 5.702679 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390633 6.054385 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824663 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695396092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000013 -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 2041. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2396 723. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2422 2242. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000047 0.000000723 0.000000298 2 9 0.000000290 0.000001103 0.000000670 3 9 -0.000000452 0.000000356 -0.000000110 4 8 -0.000000159 -0.000000030 -0.000000164 5 7 0.000000735 -0.000000147 0.000000270 6 7 0.000000776 -0.000000616 0.000000273 7 7 0.000000962 -0.000000549 0.000000400 8 7 -0.000000252 0.000000059 -0.000000081 9 7 -0.000000475 -0.000002018 -0.000001195 10 6 0.000000938 -0.000000775 0.000000181 11 6 0.000000910 0.000000000 0.000000521 12 6 0.000000470 0.000000130 0.000000369 13 6 0.000000058 0.000000336 0.000000152 14 6 -0.000000192 0.000000648 0.000000185 15 6 -0.000000612 0.000000803 -0.000000022 16 6 -0.000000038 0.000000436 0.000000085 17 6 -0.000000012 0.000000268 0.000000098 18 6 -0.000000127 -0.000000064 -0.000000077 19 6 -0.000000101 -0.000001875 -0.000000734 20 6 -0.000000189 -0.000000488 -0.000000269 21 6 -0.000000049 -0.000000615 -0.000000408 22 6 -0.000000210 -0.000000988 -0.000000490 23 6 -0.000000434 -0.000001229 -0.000000813 24 6 -0.000000458 -0.000001124 -0.000000948 25 6 -0.000000451 -0.000000728 -0.000000549 26 6 -0.000000011 0.000000530 0.000000250 27 6 -0.000000207 0.000000352 0.000000014 28 6 -0.000000242 0.000000520 0.000000107 29 6 -0.000000113 0.000000919 0.000000327 30 6 0.000000096 0.000001096 0.000000497 31 6 0.000000139 0.000000902 0.000000487 32 1 0.000001013 -0.000001133 0.000000115 33 1 0.000000915 0.000000180 0.000000657 34 1 -0.000000176 -0.000000148 -0.000000144 35 1 -0.000000045 0.000000932 0.000000382 36 1 0.000000044 0.000000263 0.000000134 37 1 0.000000142 -0.000000445 -0.000000127 38 1 0.000000045 -0.000001174 -0.000000470 39 1 -0.000000594 -0.000001364 -0.000000933 40 1 -0.000000524 -0.000000621 -0.000000571 41 1 -0.000000321 0.000000055 -0.000000176 42 1 -0.000000146 0.000001042 0.000000372 43 1 0.000000197 0.000001385 0.000000731 44 1 0.000000640 0.000000463 0.000000561 45 1 0.000000526 0.000000059 0.000000371 46 1 -0.000000794 0.000000538 -0.000000243 47 1 -0.000000789 0.000001031 -0.000000016 48 1 -0.000000677 0.000000997 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002018 RMS 0.000000607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000040 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= 2.32D-11 DEPred=-7.46D-12 R=-3.11D+00 Trust test=-3.11D+00 RLast= 6.45D-05 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 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-3.05861141D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000026 0.000004 NO Predicted change in Energy=-1.311900D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965469 7.979390 6.699118 2 9 0 -1.993586 10.817056 2.790058 3 9 0 2.391083 9.345650 -0.041698 4 8 0 1.083797 8.428311 4.480285 5 7 0 1.110951 11.214350 5.090829 6 7 0 2.125216 10.941051 5.939607 7 7 0 2.681771 12.650534 4.565859 8 7 0 -0.489283 7.380106 6.492276 9 7 0 3.766232 4.199922 11.972469 10 6 0 3.039710 11.827075 5.584908 11 6 0 1.460305 12.231189 4.281569 12 6 0 -0.109733 10.439015 5.114067 13 6 0 -0.053226 9.196318 4.182439 14 6 0 -1.352497 8.344416 4.379582 15 6 0 -1.369602 7.119272 3.455852 16 6 0 -1.475247 7.895610 5.810156 17 6 0 -2.183635 7.277657 8.054229 18 6 0 -0.864002 7.030442 7.772137 19 6 0 2.981161 4.681981 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110534 6.363069 10.063675 22 6 0 0.820063 5.787240 10.912892 23 6 0 2.016351 5.273839 10.389998 24 6 0 2.265928 5.345774 9.012360 25 6 0 1.325517 5.921010 8.171984 26 6 0 0.071675 9.646019 2.730613 27 6 0 1.188211 9.284998 1.974456 28 6 0 1.302802 9.709728 0.659453 29 6 0 0.338856 10.493385 0.044095 30 6 0 -0.779688 10.860659 0.785681 31 6 0 -0.892153 10.436132 2.099933 32 1 0 3.997086 11.884015 6.085692 33 1 0 0.802703 12.631590 3.522676 34 1 0 0.898810 7.980882 5.329979 35 1 0 -2.210899 8.979277 4.143882 36 1 0 -2.733829 7.070002 8.960798 37 1 0 -1.020612 6.776517 10.485656 38 1 0 0.630903 5.740019 11.979867 39 1 0 3.190891 4.948733 8.607950 40 1 0 1.514021 5.969843 7.105423 41 1 0 1.960925 8.672310 2.421531 42 1 0 0.461936 10.806432 -0.986569 43 1 0 -1.566283 11.471867 0.357106 44 1 0 -0.941655 11.087913 4.835977 45 1 0 -0.251921 10.115135 6.146431 46 1 0 -0.489818 6.497029 3.635494 47 1 0 -2.264907 6.519236 3.637489 48 1 0 -1.371356 7.427245 2.407449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927236 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795710 0.000000 5 N 5.446903 3.884526 5.610135 2.852282 0.000000 6 N 5.938297 5.186479 6.196127 3.086752 1.350499 7 N 7.632935 5.326732 5.677705 4.515309 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384772 9 N 9.349247 12.699553 13.141908 9.011523 10.178884 10 C 7.218609 5.845117 6.183597 4.073989 2.083184 11 C 6.596196 4.019172 5.280466 3.826634 1.345701 12 C 4.088688 3.015433 5.833647 2.422628 1.446290 13 C 4.036799 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715558 3.808707 5.597532 2.963480 5.059245 16 C 1.737249 4.233736 7.162075 2.932752 4.268476 17 C 1.714649 6.346256 9.526209 4.977267 5.927359 18 C 2.543235 6.358894 8.775636 4.072376 5.347424 19 C 8.188894 11.583014 12.242486 7.976889 9.179141 20 C 3.982879 7.642660 9.472171 4.749097 6.060093 21 C 4.699298 8.734381 10.829240 6.071729 7.053804 22 C 6.073852 9.959725 11.624690 6.958681 7.964581 23 C 6.764698 10.225749 11.204479 6.763509 8.011904 24 C 6.297185 9.316407 9.899022 5.607064 7.152102 25 C 4.981850 7.997053 8.962598 4.469186 6.128540 26 C 5.267915 2.374904 3.627062 2.359779 3.018340 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035933 4.683779 29 C 7.843982 3.617370 2.352932 4.949672 5.156108 30 C 6.931672 2.343710 3.610207 4.799895 4.715285 31 C 5.611303 1.354449 4.068829 3.688062 3.682867 32 H 8.006220 6.920098 6.824035 4.796507 3.125377 33 H 6.777305 3.412989 5.101481 4.320137 2.136046 34 H 4.099658 4.781322 5.739719 0.977953 3.249232 35 H 2.845765 2.292923 6.231496 3.357343 4.114237 36 H 2.448641 7.257162 10.606047 6.041048 6.850884 37 H 4.423488 8.746134 11.360690 6.574301 7.303566 38 H 6.770154 10.822054 12.673469 7.979709 8.812354 39 H 7.122450 9.755198 9.735963 5.795250 7.480256 40 H 4.926378 7.377070 7.952776 3.622224 5.632575 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994052 6.125552 43 H 7.374024 2.555508 4.510054 5.769469 5.444450 44 H 4.150907 2.316400 6.159086 3.361913 2.072228 45 H 3.497171 3.845950 6.772778 2.721316 2.044503 46 H 4.208567 4.651744 5.471377 2.630548 5.189757 47 H 3.463583 4.388965 6.572920 3.945718 5.962609 48 H 4.611342 3.467619 4.882064 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452121 6.445469 0.000000 9 N 9.194084 11.289232 7.632528 0.000000 10 C 1.321798 1.358184 5.749143 9.975081 0.000000 11 C 2.203554 1.322366 5.676365 11.356429 2.087228 12 C 2.434862 3.603310 3.376454 10.049232 3.473816 13 C 3.298081 4.422536 2.970542 10.011833 4.295818 14 C 4.612015 5.903615 2.477601 10.051375 5.733516 15 C 5.743587 6.945545 3.172203 10.364949 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038069 8.044172 2.306734 7.760540 7.353780 18 C 5.252281 7.378222 1.378668 6.862484 6.559774 19 C 8.260733 10.412965 6.486681 1.163207 9.126261 20 C 5.642884 7.882521 2.462903 5.393134 6.868960 21 C 6.554727 8.806541 3.732654 4.832391 7.735552 22 C 7.280025 9.531820 4.877854 3.510297 8.354272 23 C 7.206603 9.422261 5.089872 2.592218 8.190303 24 C 6.385040 8.561765 4.252119 3.510859 7.372478 25 C 5.551922 7.754357 2.871216 4.833520 6.671808 26 C 4.023901 4.382675 4.427093 11.345555 4.659746 27 C 4.398057 4.502546 5.182017 11.509320 4.788065 28 C 5.483844 5.080344 6.531503 12.822277 5.635611 29 C 6.176451 5.530723 7.208145 13.915483 6.306659 30 C 5.916746 5.429097 6.690576 13.790396 6.209214 31 C 4.909435 4.874145 5.366030 12.572105 5.435008 32 H 2.101052 2.151162 6.370088 9.682599 1.081941 33 H 3.232416 2.149299 6.169752 12.299371 3.147101 34 H 3.261644 5.056528 1.907530 8.163360 4.409268 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908179 8.932331 3.350784 7.717403 8.207322 37 H 6.921427 9.124457 4.073538 5.635896 8.124758 38 H 8.109775 10.340638 5.835954 3.493171 9.151509 39 H 6.645570 8.712946 4.891966 3.494528 7.514867 40 H 5.142528 7.241868 2.525474 5.647407 6.240742 41 H 4.189395 4.576464 4.923847 10.699616 4.596006 42 H 7.124362 6.257622 8.281162 14.916467 7.132386 43 H 6.713661 6.094983 7.452701 14.704882 6.976479 44 H 3.262708 3.955245 4.086050 10.978986 4.118073 45 H 2.525014 4.187243 2.767007 9.223774 3.752451 46 H 5.647714 6.984996 2.990155 9.638247 6.683350 47 H 6.642693 7.932484 3.470410 10.546361 7.752713 48 H 6.086788 6.954805 4.179244 11.326960 6.993730 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392792 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901006 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969525 2.522588 1.504339 2.481252 17 C 7.214481 4.789551 4.817744 3.915583 4.672559 18 C 6.680886 4.387782 4.270166 3.670775 4.346705 19 C 10.393950 8.972062 8.928115 8.919971 9.263381 20 C 7.399993 5.369001 5.282846 4.933550 5.478300 21 C 8.386603 6.411861 6.528363 6.146310 6.769079 22 C 9.268702 7.491990 7.594962 7.344611 7.885201 23 C 9.275063 7.683406 7.629075 7.543387 7.934273 24 C 8.392756 6.839705 6.597977 6.599052 6.872929 25 C 7.414300 5.641203 5.342757 5.237077 5.562500 26 C 3.319165 2.518453 1.525002 2.538019 2.997950 27 C 3.751912 3.587975 2.534604 3.622779 3.664329 28 C 4.416140 4.729767 3.809702 4.770121 4.655325 29 C 4.715273 5.090069 4.354538 5.125933 5.093481 30 C 4.372317 4.400176 3.851719 4.424445 4.634197 31 C 3.676387 3.114031 2.564716 3.127938 3.614974 32 H 3.132195 4.460723 5.220260 6.637591 7.643309 33 H 1.081055 2.858750 3.601249 4.874324 5.925287 34 H 4.413564 2.665745 1.923670 2.470586 3.066010 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131654 5.747475 5.877037 4.951741 5.671682 37 H 8.625491 6.564873 6.820691 6.312891 7.046802 38 H 10.103810 8.352743 8.556513 8.275330 8.863588 39 H 8.645615 7.296885 6.939122 7.074753 7.214807 40 H 6.868878 5.155150 4.627120 4.613646 4.791225 41 H 4.046724 3.828657 2.726203 3.862673 3.817611 42 H 5.547968 6.138368 5.438428 6.176510 6.056796 43 H 5.013802 5.081043 4.701132 5.099703 5.346587 44 H 2.717326 1.091099 2.189646 2.811381 4.223505 45 H 3.299563 1.091280 2.177377 2.732849 4.178949 46 H 6.091057 4.227280 2.788534 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882899 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597312 2.535712 1.469441 4.229928 0.000000 21 C 4.722663 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452352 2.424894 23 C 6.327708 5.206821 4.270278 1.429011 2.800917 24 C 5.545463 4.944573 3.764667 2.452433 2.425319 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290605 6.763101 27 C 4.872064 7.236187 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853927 8.745429 29 C 6.579276 8.992558 8.553449 12.907455 9.546681 30 C 5.875429 8.224400 7.967951 12.731052 9.097488 31 C 4.534315 6.862764 6.616149 11.491817 7.770045 32 H 6.777148 7.955815 7.073291 8.927414 7.172796 33 H 5.731591 7.623502 7.225558 11.306804 8.092716 34 H 2.423631 4.173431 3.158319 7.100100 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829012 2.741460 2.729869 4.583061 2.163391 38 H 6.866423 5.069180 4.648109 2.675454 3.408064 39 H 6.187453 5.883538 4.634031 2.675956 3.408612 40 H 3.784444 4.035253 2.687818 4.592467 2.152602 41 H 4.888079 7.130898 6.269364 9.753095 6.897772 42 H 7.643366 10.059191 9.629702 13.924449 10.616715 43 H 6.521784 8.787390 8.671918 13.627368 9.876296 44 H 3.380022 5.139816 5.009007 9.885451 6.130856 45 H 2.556540 3.927148 3.540183 8.132905 4.485790 46 H 2.766994 4.796208 4.187644 8.573816 5.083992 47 H 2.690437 4.482119 4.395359 9.435811 5.582033 48 H 3.436360 5.706863 5.403216 10.241549 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036465 9.077442 9.031274 7.922576 6.712402 27 C 8.698268 9.605492 9.359303 8.137017 7.052987 28 C 10.081520 10.988720 10.717732 9.473266 8.413859 29 C 10.846817 11.853696 11.708772 10.518616 9.377776 30 C 10.332341 11.439370 11.457456 10.361852 9.131785 31 C 8.978973 10.110001 10.189889 9.146959 7.885061 32 H 7.948443 8.400358 8.132945 7.369593 6.859105 33 H 9.105659 10.072772 10.137532 9.239090 8.180543 34 H 5.103330 5.998932 5.846433 4.729983 3.535837 35 H 6.804412 8.074362 8.403206 7.546284 6.171292 36 H 2.932196 4.252800 5.275702 5.288969 4.291935 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875421 3.411257 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247781 9.040376 8.663090 7.389039 6.406333 42 H 11.923887 12.919664 12.745668 11.534806 10.415959 43 H 11.065104 12.224331 12.325167 11.275118 10.012335 44 H 7.095333 8.254071 8.567404 7.791209 6.554838 45 H 5.426121 6.526789 6.825765 6.107366 4.917505 46 H 6.440754 7.428331 7.307558 6.150627 4.920059 47 H 6.779497 7.936267 8.091759 7.127041 5.814694 48 H 7.831982 8.935015 8.935032 7.822225 6.540010 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627969 5.616665 6.436673 7.198430 7.207978 33 H 3.174177 3.707462 4.121337 4.109453 3.623713 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302186 8.312495 9.600774 10.033371 9.220644 37 H 8.340733 9.143954 10.514573 11.166443 10.527477 38 H 10.055758 10.629474 12.015066 12.850775 12.390340 39 H 8.144759 8.174176 9.455715 10.593246 10.578481 40 H 5.893522 6.117453 7.455326 8.467927 8.313863 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995529 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324188 3.653437 4.731991 5.436516 5.219840 47 H 4.007345 4.726430 5.637064 5.957006 5.402466 48 H 2.666408 3.192196 3.926365 4.232196 3.842986 31 32 33 34 35 31 C 0.000000 32 H 6.472039 0.000000 33 H 3.117173 4.163172 0.000000 34 H 4.434974 5.040324 4.990457 0.000000 35 H 2.835356 7.123707 4.775676 3.474753 0.000000 36 H 7.860920 8.760490 8.544676 5.216188 5.207827 37 H 9.150390 8.403780 9.278440 5.631668 6.818140 38 H 11.044739 9.155391 10.910882 7.022411 8.942667 39 H 9.441243 7.423602 9.517864 5.019229 8.084090 40 H 7.126874 6.494836 7.597429 2.752265 5.630492 41 H 3.369651 5.280822 4.269648 3.172574 4.523807 42 H 3.390748 7.979683 4.876537 6.933496 6.066636 43 H 2.136503 7.996102 4.120423 6.556915 4.579106 44 H 2.813042 5.156232 2.674039 3.644859 2.556623 45 H 4.109389 4.602901 3.785350 2.558478 3.022907 46 H 4.246923 7.426668 6.270261 2.646013 3.063027 47 H 4.426128 8.601576 6.839904 3.874278 2.512201 48 H 3.062288 7.887486 5.749389 3.741837 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312237 0.000000 38 H 4.712224 2.456521 0.000000 39 H 6.302904 4.960175 4.306913 0.000000 40 H 4.764136 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804187 10.086083 7.324589 5.426038 42 H 11.096122 12.249494 13.922124 11.567827 9.485769 43 H 9.734634 11.177281 13.144211 11.543761 9.235818 44 H 6.030725 7.107267 9.061351 8.306338 6.113540 45 H 4.832531 5.528664 7.345066 6.678603 4.606697 46 H 5.807129 6.876378 8.453262 6.377315 4.041497 47 H 5.372229 6.965045 8.864996 7.545706 5.158361 48 H 6.703009 8.111960 9.924059 8.087232 5.702664 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538488 0.000000 45 H 4.566542 7.201887 6.089709 1.771813 0.000000 46 H 3.494523 6.390638 6.054389 4.766711 4.410452 47 H 4.896114 6.870054 5.981434 4.905118 4.824664 48 H 3.557314 5.128277 4.538819 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692930436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000020 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 3110. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3070. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3110 758. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000712 0.000000320 2 9 0.000000348 0.000001090 0.000000663 3 9 -0.000000422 0.000000339 -0.000000116 4 8 -0.000000137 -0.000000060 -0.000000033 5 7 0.000000767 -0.000000134 0.000000490 6 7 0.000000627 -0.000000565 0.000000058 7 7 0.000001137 -0.000000438 0.000000409 8 7 -0.000000139 0.000000043 -0.000000057 9 7 -0.000000364 -0.000002078 -0.000001101 10 6 0.000000946 -0.000000784 0.000000290 11 6 0.000000786 -0.000000275 0.000000406 12 6 0.000000528 0.000000280 0.000000386 13 6 -0.000000004 0.000000286 0.000000165 14 6 -0.000000170 0.000000655 0.000000148 15 6 -0.000000670 0.000000826 -0.000000039 16 6 -0.000000227 0.000000464 0.000000148 17 6 -0.000000025 0.000000263 0.000000101 18 6 -0.000000116 -0.000000043 -0.000000160 19 6 -0.000000553 -0.000001599 -0.000001124 20 6 -0.000000196 -0.000000477 -0.000000392 21 6 -0.000000026 -0.000000681 -0.000000240 22 6 -0.000000055 -0.000001086 -0.000000516 23 6 -0.000000226 -0.000001335 -0.000000747 24 6 -0.000000438 -0.000001144 -0.000000644 25 6 -0.000000383 -0.000000716 -0.000000549 26 6 -0.000000023 0.000000534 0.000000185 27 6 -0.000000224 0.000000341 0.000000045 28 6 -0.000000265 0.000000555 0.000000051 29 6 -0.000000103 0.000000894 0.000000331 30 6 0.000000063 0.000001097 0.000000570 31 6 0.000000112 0.000000907 0.000000454 32 1 0.000001035 -0.000001123 0.000000133 33 1 0.000000926 0.000000208 0.000000622 34 1 -0.000000156 -0.000000116 -0.000000190 35 1 -0.000000021 0.000000931 0.000000393 36 1 -0.000000016 0.000000277 0.000000123 37 1 0.000000111 -0.000000491 -0.000000121 38 1 -0.000000001 -0.000001185 -0.000000527 39 1 -0.000000628 -0.000001297 -0.000000953 40 1 -0.000000492 -0.000000599 -0.000000563 41 1 -0.000000338 0.000000057 -0.000000171 42 1 -0.000000148 0.000001052 0.000000360 43 1 0.000000208 0.000001390 0.000000719 44 1 0.000000642 0.000000447 0.000000621 45 1 0.000000526 0.000000034 0.000000297 46 1 -0.000000778 0.000000533 -0.000000235 47 1 -0.000000771 0.000001033 -0.000000025 48 1 -0.000000678 0.000000978 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002078 RMS 0.000000605 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 0.000000037 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= -2.86D-11 DEPred=-1.31D-11 R= 2.18D+00 Trust test= 2.18D+00 RLast= 8.45D-05 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 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.82224866D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 -0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11911 -0.00000 0.00000 -0.00000 -0.00000 2.11911 A80 2.08132 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08307 -0.00000 0.00000 -0.00000 -0.00000 2.08307 A82 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 A83 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14198 -0.00000 0.00000 -0.00000 -0.00000 3.14198 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11675 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11245 0.00000 0.00000 -0.00000 -0.00000 -3.11245 D5 1.28153 0.00000 0.00000 -0.00000 -0.00000 1.28153 D6 -0.82131 -0.00000 0.00000 -0.00000 -0.00000 -0.82131 D7 -2.92051 0.00000 0.00000 -0.00000 -0.00000 -2.92051 D8 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11642 0.00000 0.00000 -0.00000 -0.00000 3.11642 D10 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D11 -3.13235 -0.00000 0.00000 -0.00000 -0.00000 -3.13235 D12 -3.11433 -0.00000 0.00000 0.00000 0.00000 -3.11433 D13 0.03879 0.00000 0.00000 0.00000 0.00000 0.03879 D14 -1.55499 -0.00000 0.00000 -0.00001 -0.00001 -1.55501 D15 2.58201 -0.00000 0.00000 -0.00002 -0.00002 2.58200 D16 0.54352 -0.00000 0.00000 -0.00002 -0.00002 0.54350 D17 1.55413 -0.00000 0.00000 -0.00002 -0.00002 1.55411 D18 -0.59205 -0.00000 0.00000 -0.00002 -0.00002 -0.59207 D19 -2.63054 -0.00000 0.00000 -0.00002 -0.00002 -2.63056 D20 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D25 3.13150 -0.00000 0.00000 -0.00000 -0.00000 3.13150 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12396 D28 0.01391 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 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0.01324 -0.00000 0.00000 0.00000 0.00000 0.01324 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-1.239872D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979386 6.699118 2 9 0 -1.993588 10.817063 2.790058 3 9 0 2.391072 9.345639 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110960 11.214344 5.090830 6 7 0 2.125212 10.941048 5.939623 7 7 0 2.681801 12.650504 4.565857 8 7 0 -0.489285 7.380114 6.492279 9 7 0 3.766241 4.199941 11.972470 10 6 0 3.039719 11.827057 5.584922 11 6 0 1.460334 12.231166 4.281558 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277651 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681995 11.262305 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110552 6.363031 10.063671 22 6 0 0.820047 5.787206 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265950 5.345822 9.012366 25 6 0 1.325537 5.921054 8.171990 26 6 0 0.071671 9.646019 2.730611 27 6 0 1.188203 9.284994 1.974452 28 6 0 1.302793 9.709722 0.659449 29 6 0 0.338849 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883995 6.085717 33 1 0 0.802745 12.631563 3.522650 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979286 4.143888 36 1 0 -2.733835 7.069993 8.960795 37 1 0 -1.020648 6.776444 10.485649 38 1 0 0.630872 5.739955 11.979858 39 1 0 3.190929 4.948815 8.607959 40 1 0 1.514055 5.969916 7.105433 41 1 0 1.960916 8.672303 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566286 11.471870 0.357104 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489830 6.497034 3.635493 47 1 0 -2.264919 6.519245 3.637494 48 1 0 -1.371370 7.427252 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927243 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795711 0.000000 5 N 5.446912 3.884533 5.610138 2.852276 0.000000 6 N 5.938295 5.186486 6.196151 3.086756 1.350499 7 N 7.632945 5.326746 5.677699 4.515291 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349247 12.699551 13.141905 9.011520 10.178868 10 C 7.218611 5.845129 6.183616 4.073984 2.083184 11 C 6.596212 4.019183 5.280448 3.826614 1.345701 12 C 4.088699 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848501 15 C 3.715551 3.808705 5.597530 2.963482 5.059244 16 C 1.737249 4.233738 7.162075 2.932752 4.268475 17 C 1.714649 6.346261 9.526209 4.977269 5.927365 18 C 2.543235 6.358897 8.775635 4.072377 5.347423 19 C 8.188895 11.583013 12.242483 7.976887 9.179127 20 C 3.982879 7.642662 9.472170 4.749097 6.060088 21 C 4.699297 8.734395 10.829250 6.071742 7.053827 22 C 6.073851 9.959736 11.624699 6.958691 7.964597 23 C 6.764699 10.225749 11.204477 6.763508 8.011892 24 C 6.297188 9.316397 9.899008 5.607050 7.152062 25 C 4.981853 7.997042 8.962584 4.469169 6.128500 26 C 5.267918 2.374904 3.627062 2.359779 3.018344 27 C 6.424960 3.624395 2.348501 2.650282 3.666083 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920110 6.824063 4.796505 3.125377 33 H 6.777328 3.413002 5.101441 4.320112 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746160 11.360711 6.574324 7.303614 38 H 6.770153 10.822071 12.673485 7.979725 8.812385 39 H 7.122453 9.755179 9.735939 5.795224 7.480196 40 H 4.926382 7.377048 7.952750 3.622188 5.632507 41 H 6.561039 4.513746 2.589579 2.251079 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150927 2.316399 6.159082 3.361913 2.072229 45 H 3.497180 3.845946 6.772779 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463572 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452108 6.445456 0.000000 9 N 9.194060 11.289196 7.632529 0.000000 10 C 1.321798 1.358184 5.749128 9.975044 0.000000 11 C 2.203554 1.322366 5.676356 11.356405 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298086 4.422530 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733514 15 C 5.743590 6.945539 3.172206 10.364955 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038064 8.044177 2.306733 7.760541 7.353777 18 C 5.252271 7.378215 1.378668 6.862484 6.559762 19 C 8.260711 10.412933 6.486681 1.163207 9.126227 20 C 5.642870 7.882506 2.462903 5.393135 6.868942 21 C 6.554742 8.806560 3.732658 4.832391 7.735565 22 C 7.280034 9.531830 4.877856 3.510297 8.354278 23 C 7.206582 9.422233 5.089873 2.592218 8.190273 24 C 6.384990 8.561702 4.252117 3.510859 7.372414 25 C 5.551871 7.754298 2.871213 4.833520 6.671747 26 C 4.023915 4.382674 4.427092 11.345554 4.659757 27 C 4.398077 4.502540 5.182016 11.509318 4.788078 28 C 5.483865 5.080343 6.531502 12.822274 5.635629 29 C 6.176471 5.530729 7.208145 13.915481 6.306679 30 C 5.916762 5.429109 6.690577 13.790394 6.209232 31 C 4.909447 4.874155 5.366030 12.572103 5.435022 32 H 2.101052 2.151162 6.370070 9.682553 1.081941 33 H 3.232416 2.149299 6.169745 12.299350 3.147101 34 H 3.261639 5.056509 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908175 8.932340 3.350784 7.717407 8.207320 37 H 6.921467 9.124508 4.073545 5.635895 8.124801 38 H 8.109800 10.340668 5.835957 3.493170 9.151533 39 H 6.645496 8.712853 4.891962 3.494528 7.514774 40 H 5.142448 7.241777 2.525467 5.647407 6.240650 41 H 4.189414 4.576451 4.923846 10.699614 4.596015 42 H 7.124383 6.257630 8.281162 14.916465 7.132408 43 H 6.713676 6.094999 7.452702 14.704881 6.976498 44 H 3.262706 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752447 46 H 5.647718 6.984984 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470413 10.546368 7.752711 48 H 6.086796 6.954802 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789562 4.817748 3.915583 4.672554 18 C 6.680886 4.387788 4.270168 3.670775 4.346705 19 C 10.393929 8.972060 8.928114 8.919972 9.263386 20 C 7.399986 5.369005 5.282848 4.933551 5.478302 21 C 8.386627 6.411886 6.528377 6.146314 6.769076 22 C 9.268717 7.492010 7.594973 7.344614 7.885200 23 C 9.275046 7.683406 7.629074 7.543388 7.934278 24 C 8.392707 6.839684 6.597965 6.599050 6.872940 25 C 7.414253 5.641181 5.342742 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751896 3.587976 2.534604 3.622778 3.664327 28 C 4.416127 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874321 5.925275 34 H 4.413545 2.665743 1.923669 2.470586 3.066013 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747486 5.877041 4.951741 5.671676 37 H 8.625544 6.564918 6.820716 6.312899 7.046796 38 H 10.103844 8.352774 8.556531 8.275335 8.863584 39 H 8.645539 7.296850 6.939100 7.074749 7.214822 40 H 6.868800 5.155106 4.627091 4.613641 4.791243 41 H 4.046703 3.828658 2.726203 3.862672 3.817609 42 H 5.547964 6.138367 5.438428 6.176510 6.056794 43 H 5.013810 5.081043 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732847 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764667 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236187 6.550398 10.519815 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907453 9.546681 30 C 5.875430 8.224403 7.967953 12.731050 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955806 7.073275 8.927371 7.172772 33 H 5.731593 7.623520 7.225563 11.306786 8.092713 34 H 2.423631 4.173432 3.158319 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269363 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616715 43 H 6.521786 8.787394 8.671920 13.627367 9.876298 44 H 3.380031 5.139834 5.009018 9.885452 6.130865 45 H 2.556541 3.927158 3.540190 8.132906 4.485796 46 H 2.766994 4.796204 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435817 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036478 9.077453 9.031273 7.922563 6.712388 27 C 8.698280 9.605502 9.359302 8.137004 7.052972 28 C 10.081531 10.988729 10.717730 9.473253 8.413846 29 C 10.846829 11.853706 11.708771 10.518604 9.377764 30 C 10.332353 11.439381 11.457456 10.361841 9.131773 31 C 8.978987 10.110012 10.189889 9.146948 7.885049 32 H 7.948451 8.400357 8.132906 7.369519 6.859037 33 H 9.105687 10.072791 10.137518 9.239046 8.180501 34 H 5.103341 5.998941 5.846432 4.729970 3.535821 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932191 4.252797 5.275705 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663088 7.389024 6.406317 42 H 11.923899 12.919674 12.745667 11.534794 10.415947 43 H 11.065117 12.224342 12.325167 11.275107 10.012324 44 H 7.095363 8.254095 8.567408 7.791193 6.554822 45 H 5.426150 6.526812 6.825767 6.107348 4.917485 46 H 6.440751 7.428331 7.307564 6.150640 4.920073 47 H 6.779487 7.936261 8.091763 7.127057 5.814710 48 H 7.831980 8.935015 8.935037 7.822234 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627983 5.616685 6.436699 7.198457 7.208000 33 H 3.174157 3.707428 4.121302 4.109428 3.623703 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220648 37 H 8.340758 9.143976 10.514595 11.166466 10.527501 38 H 10.055776 10.629490 12.015082 12.850792 12.390357 39 H 8.144736 8.174152 9.455692 10.593224 10.578460 40 H 5.893495 6.117424 7.455300 8.467903 8.313840 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745624 3.996888 4.937641 4.995525 4.059895 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653432 4.731987 5.436512 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163173 0.000000 34 H 4.434974 5.040313 4.990437 0.000000 35 H 2.835358 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760481 8.544699 5.216189 5.207826 37 H 9.150415 8.403818 9.278498 5.631688 6.818149 38 H 11.044757 9.155411 10.910919 7.022425 8.942672 39 H 9.441222 7.423498 9.517794 5.019207 8.084084 40 H 7.126851 6.494737 7.597357 2.752230 5.630486 41 H 3.369651 5.280839 4.269610 3.172575 4.523807 42 H 3.390748 7.979713 4.876513 6.933496 6.066637 43 H 2.136503 7.996124 4.120422 6.556915 4.579108 44 H 2.813039 5.156231 2.674050 3.644859 2.556627 45 H 4.109387 4.602896 3.785355 2.558479 3.022901 46 H 4.246920 7.426668 6.270242 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749374 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312219 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302913 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804207 10.086098 7.324564 5.426007 42 H 11.096124 12.249517 13.922141 11.567805 9.485745 43 H 9.734638 11.177305 13.144229 11.543741 9.235796 44 H 6.030744 7.107317 9.061386 8.306308 6.113505 45 H 4.832543 5.528713 7.345100 6.678571 4.606655 46 H 5.807123 6.876371 8.453258 6.377334 4.041521 47 H 5.372219 6.965026 8.864983 7.545730 5.158391 48 H 6.703003 8.111956 9.924057 8.087244 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390634 6.054385 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824663 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695272256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000020 -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 3.77D-15 for 1918. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1440 984. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1918. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2783 384. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000032 0.000000699 0.000000307 2 9 0.000000275 0.000001109 0.000000680 3 9 -0.000000470 0.000000362 -0.000000097 4 8 -0.000000139 -0.000000032 -0.000000193 5 7 0.000000542 -0.000000129 0.000000137 6 7 0.000000963 -0.000000676 0.000000465 7 7 0.000000824 -0.000000678 0.000000440 8 7 -0.000000183 0.000000060 -0.000000154 9 7 -0.000000409 -0.000002060 -0.000001134 10 6 0.000000939 -0.000000666 0.000000064 11 6 0.000001173 0.000000175 0.000000523 12 6 0.000000393 0.000000019 0.000000352 13 6 0.000000067 0.000000330 0.000000168 14 6 -0.000000183 0.000000644 0.000000214 15 6 -0.000000606 0.000000802 -0.000000012 16 6 -0.000000154 0.000000476 0.000000024 17 6 -0.000000055 0.000000286 0.000000071 18 6 -0.000000209 -0.000000080 0.000000051 19 6 -0.000000428 -0.000001674 -0.000001033 20 6 -0.000000179 -0.000000483 -0.000000270 21 6 -0.000000035 -0.000000633 -0.000000326 22 6 -0.000000014 -0.000001071 -0.000000563 23 6 -0.000000319 -0.000001300 -0.000000692 24 6 -0.000000479 -0.000001149 -0.000000732 25 6 -0.000000367 -0.000000772 -0.000000545 26 6 -0.000000010 0.000000531 0.000000271 27 6 -0.000000167 0.000000343 -0.000000024 28 6 -0.000000249 0.000000527 0.000000093 29 6 -0.000000108 0.000000911 0.000000344 30 6 0.000000120 0.000001091 0.000000471 31 6 0.000000110 0.000000933 0.000000464 32 1 0.000000969 -0.000001149 0.000000105 33 1 0.000000900 0.000000157 0.000000672 34 1 -0.000000181 -0.000000156 -0.000000122 35 1 -0.000000042 0.000000935 0.000000382 36 1 0.000000061 0.000000263 0.000000130 37 1 0.000000127 -0.000000430 -0.000000137 38 1 0.000000025 -0.000001155 -0.000000512 39 1 -0.000000635 -0.000001343 -0.000000949 40 1 -0.000000536 -0.000000613 -0.000000605 41 1 -0.000000319 0.000000053 -0.000000168 42 1 -0.000000148 0.000001040 0.000000382 43 1 0.000000198 0.000001382 0.000000737 44 1 0.000000634 0.000000489 0.000000548 45 1 0.000000531 0.000000058 0.000000408 46 1 -0.000000794 0.000000538 -0.000000244 47 1 -0.000000788 0.000001033 -0.000000016 48 1 -0.000000677 0.000001002 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002060 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000048 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= 3.50D-11 DEPred=-1.24D-11 R=-2.82D+00 Trust test=-2.82D+00 RLast= 8.25D-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 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-4.06570639D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 -0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11215 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 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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=-1.690244D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965468 7.979392 6.699118 2 9 0 -1.993586 10.817055 2.790058 3 9 0 2.391086 9.345652 -0.041696 4 8 0 1.083798 8.428310 4.480286 5 7 0 1.110949 11.214352 5.090828 6 7 0 2.125217 10.941054 5.939603 7 7 0 2.681765 12.650540 4.565857 8 7 0 -0.489283 7.380105 6.492276 9 7 0 3.766229 4.199917 11.972468 10 6 0 3.039708 11.827081 5.584904 11 6 0 1.460299 12.231193 4.281569 12 6 0 -0.109734 10.439014 5.114067 13 6 0 -0.053225 9.196318 4.182439 14 6 0 -1.352496 8.344415 4.379582 15 6 0 -1.369600 7.119271 3.455852 16 6 0 -1.475247 7.895609 5.810156 17 6 0 -2.183634 7.277659 8.054229 18 6 0 -0.864001 7.030442 7.772138 19 6 0 2.981159 4.681977 11.262303 20 6 0 0.123673 6.433769 8.681939 21 6 0 -0.110531 6.363074 10.063676 22 6 0 0.820066 5.787244 10.912893 23 6 0 2.016350 5.273837 10.389998 24 6 0 2.265924 5.345765 9.012359 25 6 0 1.325514 5.921002 8.171983 26 6 0 0.071677 9.646019 2.730613 27 6 0 1.188212 9.284999 1.974457 28 6 0 1.302804 9.709729 0.659454 29 6 0 0.338858 10.493385 0.044096 30 6 0 -0.779687 10.860659 0.785681 31 6 0 -0.892152 10.436132 2.099933 32 1 0 3.997085 11.884022 6.085686 33 1 0 0.802694 12.631594 3.522678 34 1 0 0.898811 7.980881 5.329979 35 1 0 -2.210898 8.979276 4.143881 36 1 0 -2.733829 7.070005 8.960799 37 1 0 -1.020607 6.776528 10.485658 38 1 0 0.630908 5.740028 11.979868 39 1 0 3.190884 4.948719 8.607948 40 1 0 1.514015 5.969831 7.105422 41 1 0 1.960927 8.672311 2.421533 42 1 0 0.461939 10.806433 -0.986568 43 1 0 -1.566282 11.471867 0.357106 44 1 0 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6.346255 9.526210 4.977267 5.927358 18 C 2.543234 6.358893 8.775636 4.072376 5.347425 19 C 8.188894 11.583014 12.242486 7.976889 9.179145 20 C 3.982879 7.642660 9.472171 4.749097 6.060096 21 C 4.699298 8.734379 10.829238 6.071727 7.053802 22 C 6.073852 9.959723 11.624689 6.958679 7.964581 23 C 6.764698 10.225749 11.204479 6.763509 8.011908 24 C 6.297185 9.316409 9.899024 5.607067 7.152110 25 C 4.981850 7.997055 8.962600 4.469189 6.128548 26 C 5.267915 2.374904 3.627062 2.359779 3.018339 27 C 6.424959 3.624395 2.348501 2.650282 3.666080 28 C 7.595377 4.078214 1.344813 4.035933 4.683778 29 C 7.843982 3.617370 2.352932 4.949672 5.156106 30 C 6.931672 2.343710 3.610207 4.799895 4.715283 31 C 5.611302 1.354449 4.068829 3.688062 3.682865 32 H 8.006221 6.920096 6.824029 4.796509 3.125377 33 H 6.777300 3.412985 5.101487 4.320142 2.136046 34 H 4.099658 4.781322 5.739719 0.977953 3.249235 35 H 2.845765 2.292923 6.231496 3.357343 4.114236 36 H 2.448641 7.257161 10.606047 6.041048 6.850883 37 H 4.423489 8.746131 11.360687 6.574298 7.303560 38 H 6.770155 10.822051 12.673467 7.979706 8.812351 39 H 7.122449 9.755201 9.735966 5.795254 7.480268 40 H 4.926377 7.377073 7.952780 3.622230 5.632588 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994052 6.125550 43 H 7.374023 2.555508 4.510054 5.769469 5.444448 44 H 4.150903 2.316400 6.159087 3.361913 2.072228 45 H 3.497170 3.845951 6.772777 2.721315 2.044503 46 H 4.208568 4.651744 5.471378 2.630548 5.189758 47 H 3.463585 4.388966 6.572920 3.945717 5.962609 48 H 4.611344 3.467620 4.882064 3.365494 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452125 6.445473 0.000000 9 N 9.194091 11.289242 7.632528 0.000000 10 C 1.321798 1.358184 5.749147 9.975091 0.000000 11 C 2.203554 1.322365 5.676368 11.356435 2.087228 12 C 2.434863 3.603310 3.376454 10.049233 3.473816 13 C 3.298081 4.422537 2.970542 10.011833 4.295818 14 C 4.612016 5.903615 2.477601 10.051375 5.733517 15 C 5.743587 6.945546 3.172202 10.364947 6.792520 16 C 4.717502 6.437266 1.305051 8.894116 5.990995 17 C 6.038071 8.044172 2.306734 7.760539 7.353782 18 C 5.252285 7.378225 1.378668 6.862483 6.559778 19 C 8.260740 10.412974 6.486680 1.163207 9.126270 20 C 5.642889 7.882525 2.462903 5.393134 6.868966 21 C 6.554727 8.806541 3.732654 4.832391 7.735553 22 C 7.280027 9.531821 4.877853 3.510297 8.354275 23 C 7.206609 9.422269 5.089872 2.592218 8.190311 24 C 6.385052 8.561778 4.252119 3.510859 7.372493 25 C 5.551933 7.754369 2.871216 4.833519 6.671822 26 C 4.023899 4.382674 4.427093 11.345555 4.659744 27 C 4.398054 4.502546 5.182017 11.509320 4.788062 28 C 5.483840 5.080343 6.531503 12.822277 5.635607 29 C 6.176447 5.530719 7.208145 13.915483 6.306654 30 C 5.916742 5.429093 6.690576 13.790396 6.209209 31 C 4.909432 4.874142 5.366030 12.572105 5.435005 32 H 2.101052 2.151162 6.370093 9.682612 1.081941 33 H 3.232417 2.149299 6.169753 12.299376 3.147101 34 H 3.261646 5.056533 1.907530 8.163359 4.409272 35 H 5.086755 6.131427 3.322087 10.947835 6.144542 36 H 6.908181 8.932331 3.350784 7.717403 8.207324 37 H 6.921423 9.124451 4.073537 5.635896 8.124754 38 H 8.109774 10.340636 5.835953 3.493170 9.151508 39 H 6.645584 8.712965 4.891966 3.494528 7.514886 40 H 5.142544 7.241885 2.525475 5.647407 6.240761 41 H 4.189392 4.576466 4.923848 10.699616 4.596005 42 H 7.124357 6.257618 8.281162 14.916467 7.132381 43 H 6.713658 6.094978 7.452701 14.704882 6.976474 44 H 3.262709 3.955244 4.086049 10.978986 4.118073 45 H 2.525015 4.187243 2.767008 9.223774 3.752451 46 H 5.647714 6.984999 2.990154 9.638244 6.683352 47 H 6.642694 7.932485 3.470409 10.546359 7.752714 48 H 6.086787 6.954805 4.179244 11.326957 6.993729 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392794 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901007 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969524 2.522588 1.504339 2.481252 17 C 7.214479 4.789549 4.817744 3.915583 4.672560 18 C 6.680887 4.387781 4.270165 3.670775 4.346705 19 C 10.393956 8.972062 8.928115 8.919970 9.263379 20 C 7.399996 5.369001 5.282846 4.933550 5.478299 21 C 8.386602 6.411857 6.528361 6.146309 6.769079 22 C 9.268702 7.491987 7.594961 7.344610 7.885201 23 C 9.275069 7.683406 7.629075 7.543386 7.934271 24 C 8.392766 6.839708 6.597979 6.599052 6.872927 25 C 7.414310 5.641207 5.342759 5.237077 5.562498 26 C 3.319166 2.518453 1.525002 2.538019 2.997950 27 C 3.751914 3.587975 2.534604 3.622779 3.664329 28 C 4.416141 4.729767 3.809702 4.770121 4.655325 29 C 4.715272 5.090069 4.354538 5.125933 5.093482 30 C 4.372314 4.400176 3.851719 4.424445 4.634198 31 C 3.676385 3.114031 2.564716 3.127938 3.614974 32 H 3.132195 4.460723 5.220260 6.637592 7.643310 33 H 1.081055 2.858750 3.601251 4.874324 5.925288 34 H 4.413568 2.665745 1.923670 2.470586 3.066009 35 H 4.906283 2.736236 2.168904 1.093369 2.154248 36 H 8.131651 5.747472 5.877037 4.951742 5.671683 37 H 8.625484 6.564867 6.820687 6.312890 7.046803 38 H 10.103807 8.352739 8.556511 8.275329 8.863588 39 H 8.645629 7.296891 6.939126 7.074753 7.214804 40 H 6.868892 5.155158 4.627125 4.613647 4.791221 41 H 4.046728 3.828657 2.726203 3.862674 3.817611 42 H 5.547967 6.138367 5.438428 6.176510 6.056797 43 H 5.013799 5.081043 4.701132 5.099703 5.346588 44 H 2.717325 1.091099 2.189646 2.811380 4.223505 45 H 3.299563 1.091280 2.177377 2.732850 4.178950 46 H 6.091059 4.227279 2.788534 2.170420 1.092464 47 H 6.849705 4.710597 3.515007 2.171285 1.092981 48 H 5.882900 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433011 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722663 3.028548 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452351 2.424894 23 C 6.327708 5.206821 4.270278 1.429010 2.800917 24 C 5.545464 4.944572 3.764667 2.452432 2.425318 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247915 5.756189 10.290604 6.763101 27 C 4.872064 7.236186 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853927 8.745429 29 C 6.579276 8.992558 8.553448 12.907455 9.546681 30 C 5.875429 8.224399 7.967951 12.731052 9.097488 31 C 4.534314 6.862763 6.616148 11.491817 7.770045 32 H 6.777151 7.955818 7.073297 8.927426 7.172803 33 H 5.731590 7.623499 7.225558 11.306808 8.092717 34 H 2.423632 4.173431 3.158319 7.100100 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216017 6.607623 2.940727 37 H 4.829012 2.741461 2.729869 4.583061 2.163391 38 H 6.866423 5.069181 4.648109 2.675454 3.408064 39 H 6.187453 5.883538 4.634031 2.675956 3.408612 40 H 3.784444 4.035252 2.687818 4.592466 2.152602 41 H 4.888080 7.130899 6.269364 9.753095 6.897772 42 H 7.643366 10.059191 9.629701 13.924449 10.616715 43 H 6.521784 8.787390 8.671918 13.627368 9.876296 44 H 3.380020 5.139812 5.009004 9.885451 6.130855 45 H 2.556540 3.927146 3.540182 8.132904 4.485790 46 H 2.766994 4.796209 4.187644 8.573813 5.083991 47 H 2.690437 4.482121 4.395359 9.435809 5.582032 48 H 3.436360 5.706864 5.403216 10.241547 6.526202 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036463 9.077441 9.031274 7.922578 6.712404 27 C 8.698267 9.605491 9.359303 8.137020 7.052989 28 C 10.081518 10.988718 10.717732 9.473268 8.413861 29 C 10.846816 11.853694 11.708772 10.518618 9.377778 30 C 10.332339 11.439369 11.457456 10.361854 9.131787 31 C 8.978972 10.110000 10.189889 9.146961 7.885063 32 H 7.948445 8.400362 8.132956 7.369609 6.859121 33 H 9.105656 10.072770 10.137536 9.239098 8.180551 34 H 5.103328 5.998931 5.846433 4.729985 3.535840 35 H 6.804412 8.074362 8.403206 7.546284 6.171292 36 H 2.932198 4.252800 5.275702 5.288968 4.291934 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875421 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247780 9.040375 8.663090 7.389041 6.406335 42 H 11.923886 12.919662 12.745668 11.534808 10.415961 43 H 11.065102 12.224329 12.325167 11.275120 10.012337 44 H 7.095328 8.254068 8.567403 7.791211 6.554841 45 H 5.426117 6.526786 6.825764 6.107369 4.917509 46 H 6.440754 7.428331 7.307556 6.150624 4.920056 47 H 6.779498 7.936268 8.091757 7.127038 5.814690 48 H 7.831982 8.935014 8.935031 7.822223 6.540008 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627966 5.616662 6.436668 7.198424 7.207973 33 H 3.174179 3.707467 4.121342 4.109455 3.623713 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766228 4.043985 5.002089 5.059844 4.106760 36 H 7.302186 8.312495 9.600774 10.033371 9.220644 37 H 8.340730 9.143951 10.514570 11.166440 10.527474 38 H 10.055756 10.629471 12.015063 12.850773 12.390337 39 H 8.144762 8.174180 9.455719 10.593250 10.578484 40 H 5.893526 6.117457 7.455330 8.467931 8.313867 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745626 3.996891 4.937645 4.995530 4.059899 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324188 3.653437 4.731992 5.436517 5.219841 47 H 4.007345 4.726430 5.637064 5.957007 5.402467 48 H 2.666409 3.192196 3.926365 4.232197 3.842986 31 32 33 34 35 31 C 0.000000 32 H 6.472036 0.000000 33 H 3.117172 4.163172 0.000000 34 H 4.434974 5.040328 4.990461 0.000000 35 H 2.835356 7.123707 4.775674 3.474753 0.000000 36 H 7.860919 8.760493 8.544672 5.216188 5.207827 37 H 9.150386 8.403778 9.278432 5.631665 6.818139 38 H 11.044737 9.155392 10.910878 7.022409 8.942666 39 H 9.441246 7.423624 9.517877 5.019232 8.084091 40 H 7.126878 6.494856 7.597441 2.752271 5.630493 41 H 3.369651 5.280819 4.269654 3.172574 4.523807 42 H 3.390748 7.979676 4.876539 6.933496 6.066636 43 H 2.136503 7.996096 4.120421 6.556915 4.579106 44 H 2.813043 5.156232 2.674037 3.644858 2.556622 45 H 4.109390 4.602901 3.785349 2.558478 3.022908 46 H 4.246924 7.426669 6.270264 2.646012 3.063027 47 H 4.426129 8.601577 6.839904 3.874278 2.512201 48 H 3.062288 7.887486 5.749390 3.741836 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312240 0.000000 38 H 4.712226 2.456521 0.000000 39 H 6.302902 4.960175 4.306913 0.000000 40 H 4.764135 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804183 10.086080 7.324593 5.426043 42 H 11.096122 12.249491 13.922122 11.567830 9.485772 43 H 9.734633 11.177277 13.144209 11.543764 9.235821 44 H 6.030721 7.107259 9.061345 8.306343 6.113546 45 H 4.832529 5.528657 7.345060 6.678608 4.606704 46 H 5.807130 6.876379 8.453262 6.377311 4.041492 47 H 5.372231 6.965048 8.864998 7.545701 5.158355 48 H 6.703010 8.111960 9.924059 8.087229 5.702661 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482150 5.995945 4.538489 0.000000 45 H 4.566542 7.201887 6.089710 1.771813 0.000000 46 H 3.494524 6.390639 6.054390 4.766711 4.410452 47 H 4.896115 6.870054 5.981434 4.905117 4.824665 48 H 3.557314 5.128278 4.538820 4.413942 4.738974 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722071 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692415418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000022 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3538 3359. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1398 613. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000012 0.000000718 0.000000326 2 9 0.000000363 0.000001085 0.000000656 3 9 -0.000000410 0.000000335 -0.000000125 4 8 -0.000000137 -0.000000058 -0.000000019 5 7 0.000000781 -0.000000165 0.000000545 6 7 0.000000574 -0.000000521 -0.000000022 7 7 0.000001226 -0.000000394 0.000000417 8 7 -0.000000134 0.000000045 -0.000000056 9 7 -0.000000383 -0.000002066 -0.000001118 10 6 0.000000936 -0.000000821 0.000000325 11 6 0.000000699 -0.000000361 0.000000417 12 6 0.000000574 0.000000324 0.000000388 13 6 -0.000000007 0.000000310 0.000000165 14 6 -0.000000171 0.000000650 0.000000145 15 6 -0.000000677 0.000000826 -0.000000045 16 6 -0.000000214 0.000000441 0.000000209 17 6 -0.000000024 0.000000264 0.000000091 18 6 -0.000000099 -0.000000036 -0.000000209 19 6 -0.000000452 -0.000001659 -0.000001033 20 6 -0.000000200 -0.000000471 -0.000000410 21 6 -0.000000058 -0.000000669 -0.000000236 22 6 -0.000000124 -0.000001056 -0.000000494 23 6 -0.000000216 -0.000001342 -0.000000744 24 6 -0.000000438 -0.000001131 -0.000000720 25 6 -0.000000386 -0.000000705 -0.000000587 26 6 -0.000000027 0.000000534 0.000000162 27 6 -0.000000243 0.000000344 0.000000066 28 6 -0.000000265 0.000000554 0.000000055 29 6 -0.000000107 0.000000896 0.000000324 30 6 0.000000052 0.000001097 0.000000589 31 6 0.000000123 0.000000895 0.000000463 32 1 0.000001051 -0.000001118 0.000000139 33 1 0.000000911 0.000000228 0.000000595 34 1 -0.000000158 -0.000000116 -0.000000193 35 1 -0.000000017 0.000000929 0.000000392 36 1 -0.000000024 0.000000278 0.000000129 37 1 0.000000114 -0.000000498 -0.000000125 38 1 -0.000000008 -0.000001189 -0.000000510 39 1 -0.000000613 -0.000001298 -0.000000960 40 1 -0.000000494 -0.000000597 -0.000000544 41 1 -0.000000342 0.000000059 -0.000000172 42 1 -0.000000148 0.000001054 0.000000354 43 1 0.000000207 0.000001392 0.000000715 44 1 0.000000648 0.000000438 0.000000631 45 1 0.000000532 0.000000039 0.000000270 46 1 -0.000000778 0.000000534 -0.000000234 47 1 -0.000000770 0.000001030 -0.000000027 48 1 -0.000000678 0.000000973 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002066 RMS 0.000000606 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 0.000000045 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= -2.46D-11 DEPred=-1.69D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 9.56D-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 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-4.10626565D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 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1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000031 0.000004 NO Predicted change in Energy=-1.806902D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979387 6.699119 2 9 0 -1.993588 10.817063 2.790058 3 9 0 2.391072 9.345638 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110960 11.214344 5.090830 6 7 0 2.125211 10.941048 5.939624 7 7 0 2.681802 12.650503 4.565856 8 7 0 -0.489285 7.380114 6.492279 9 7 0 3.766241 4.199941 11.972469 10 6 0 3.039719 11.827057 5.584923 11 6 0 1.460335 12.231166 4.281557 12 6 0 -0.109732 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277651 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681995 11.262304 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110552 6.363030 10.063670 22 6 0 0.820047 5.787205 10.912887 23 6 0 2.016356 5.273849 10.389998 24 6 0 2.265951 5.345824 9.012366 25 6 0 1.325538 5.921056 8.171990 26 6 0 0.071670 9.646019 2.730611 27 6 0 1.188203 9.284993 1.974452 28 6 0 1.302793 9.709721 0.659448 29 6 0 0.338849 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997089 11.883995 6.085719 33 1 0 0.802747 12.631562 3.522649 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979287 4.143888 36 1 0 -2.733835 7.069993 8.960795 37 1 0 -1.020649 6.776441 10.485649 38 1 0 0.630871 5.739952 11.979858 39 1 0 3.190931 4.948818 8.607959 40 1 0 1.514057 5.969919 7.105433 41 1 0 1.960916 8.672303 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566286 11.471870 0.357104 44 1 0 -0.941648 11.087925 4.835971 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489830 6.497034 3.635493 47 1 0 -2.264919 6.519245 3.637495 48 1 0 -1.371371 7.427252 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927243 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795711 0.000000 5 N 5.446912 3.884533 5.610138 2.852276 0.000000 6 N 5.938295 5.186486 6.196152 3.086756 1.350499 7 N 7.632945 5.326746 5.677699 4.515290 2.192189 8 N 2.556056 5.270862 7.406259 2.760691 4.384765 9 N 9.349247 12.699551 13.141905 9.011520 10.178867 10 C 7.218611 5.845129 6.183616 4.073983 2.083185 11 C 6.596212 4.019184 5.280447 3.826613 1.345701 12 C 4.088699 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848501 15 C 3.715551 3.808705 5.597530 2.963482 5.059244 16 C 1.737248 4.233738 7.162075 2.932752 4.268475 17 C 1.714648 6.346261 9.526209 4.977268 5.927365 18 C 2.543235 6.358897 8.775635 4.072377 5.347423 19 C 8.188895 11.583013 12.242483 7.976887 9.179126 20 C 3.982879 7.642662 9.472170 4.749097 6.060088 21 C 4.699297 8.734395 10.829250 6.071742 7.053828 22 C 6.073851 9.959737 11.624699 6.958691 7.964598 23 C 6.764699 10.225750 11.204476 6.763507 8.011892 24 C 6.297188 9.316396 9.899008 5.607049 7.152061 25 C 4.981853 7.997041 8.962583 4.469169 6.128499 26 C 5.267918 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006217 6.920111 6.824064 4.796505 3.125377 33 H 6.777328 3.413002 5.101439 4.320111 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746162 11.360711 6.574325 7.303616 38 H 6.770152 10.822072 12.673485 7.979725 8.812387 39 H 7.122453 9.755178 9.735937 5.795223 7.480193 40 H 4.926382 7.377047 7.952748 3.622186 5.632505 41 H 6.561039 4.513746 2.589579 2.251079 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150927 2.316399 6.159082 3.361913 2.072229 45 H 3.497180 3.845946 6.772779 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463572 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452108 6.445455 0.000000 9 N 9.194059 11.289195 7.632528 0.000000 10 C 1.321798 1.358184 5.749127 9.975043 0.000000 11 C 2.203554 1.322366 5.676356 11.356404 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733514 15 C 5.743590 6.945538 3.172206 10.364954 6.792519 16 C 4.717493 6.437261 1.305051 8.894117 5.990986 17 C 6.038064 8.044177 2.306733 7.760541 7.353776 18 C 5.252271 7.378215 1.378668 6.862484 6.559762 19 C 8.260710 10.412932 6.486681 1.163207 9.126225 20 C 5.642870 7.882506 2.462903 5.393135 6.868941 21 C 6.554742 8.806561 3.732658 4.832390 7.735566 22 C 7.280034 9.531830 4.877856 3.510297 8.354278 23 C 7.206582 9.422232 5.089873 2.592217 8.190272 24 C 6.384989 8.561700 4.252117 3.510859 7.372412 25 C 5.551870 7.754296 2.871213 4.833520 6.671745 26 C 4.023916 4.382674 4.427092 11.345553 4.659757 27 C 4.398078 4.502540 5.182016 11.509317 4.788079 28 C 5.483866 5.080343 6.531502 12.822274 5.635630 29 C 6.176472 5.530729 7.208145 13.915481 6.306680 30 C 5.916762 5.429109 6.690577 13.790394 6.209233 31 C 4.909448 4.874155 5.366030 12.572103 5.435023 32 H 2.101052 2.151162 6.370070 9.682552 1.081941 33 H 3.232416 2.149299 6.169745 12.299349 3.147101 34 H 3.261640 5.056508 1.907528 8.163358 4.409255 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908174 8.932339 3.350784 7.717407 8.207319 37 H 6.921469 9.124510 4.073545 5.635895 8.124803 38 H 8.109801 10.340669 5.835957 3.493170 9.151535 39 H 6.645494 8.712850 4.891962 3.494528 7.514771 40 H 5.142445 7.241773 2.525467 5.647406 6.240646 41 H 4.189415 4.576450 4.923846 10.699613 4.596016 42 H 7.124383 6.257630 8.281162 14.916465 7.132409 43 H 6.713676 6.095000 7.452702 14.704880 6.976499 44 H 3.262705 3.955250 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752447 46 H 5.647718 6.984984 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470413 10.546367 7.752711 48 H 6.086796 6.954802 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789562 4.817748 3.915583 4.672554 18 C 6.680886 4.387789 4.270168 3.670775 4.346705 19 C 10.393928 8.972060 8.928114 8.919972 9.263386 20 C 7.399986 5.369005 5.282848 4.933551 5.478301 21 C 8.386629 6.411888 6.528378 6.146314 6.769076 22 C 9.268718 7.492011 7.594974 7.344615 7.885200 23 C 9.275045 7.683406 7.629074 7.543388 7.934278 24 C 8.392705 6.839684 6.597964 6.599050 6.872940 25 C 7.414252 5.641180 5.342742 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751895 3.587976 2.534604 3.622778 3.664327 28 C 4.416126 4.729767 3.809702 4.770120 4.655323 29 C 4.715267 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601235 4.874320 5.925274 34 H 4.413545 2.665743 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747486 5.877041 4.951741 5.671676 37 H 8.625547 6.564920 6.820717 6.312900 7.046795 38 H 10.103846 8.352775 8.556532 8.275335 8.863584 39 H 8.645537 7.296848 6.939099 7.074748 7.214822 40 H 6.868797 5.155105 4.627090 4.613640 4.791243 41 H 4.046702 3.828658 2.726203 3.862672 3.817609 42 H 5.547963 6.138367 5.438428 6.176510 6.056794 43 H 5.013811 5.081043 4.701132 5.099704 5.346585 44 H 2.717333 1.091099 2.189648 2.811386 4.223508 45 H 3.299566 1.091280 2.177376 2.732846 4.178948 46 H 6.091043 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236187 6.550398 10.519815 7.365668 28 C 6.126853 8.529533 7.903411 11.853924 8.745429 29 C 6.579276 8.992560 8.553450 12.907453 9.546681 30 C 5.875431 8.224403 7.967953 12.731050 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777138 7.955805 7.073274 8.927370 7.172771 33 H 5.731593 7.623521 7.225563 11.306785 8.092713 34 H 2.423631 4.173432 3.158319 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741453 2.729871 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269363 9.753092 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616715 43 H 6.521786 8.787395 8.671921 13.627367 9.876298 44 H 3.380031 5.139835 5.009019 9.885452 6.130865 45 H 2.556541 3.927158 3.540190 8.132906 4.485797 46 H 2.766994 4.796204 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435817 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036479 9.077453 9.031273 7.922563 6.712388 27 C 8.698280 9.605502 9.359302 8.137003 7.052972 28 C 10.081532 10.988730 10.717730 9.473252 8.413845 29 C 10.846830 11.853706 11.708771 10.518603 9.377763 30 C 10.332354 11.439381 11.457455 10.361840 9.131773 31 C 8.978988 10.110013 10.189889 9.146948 7.885049 32 H 7.948451 8.400357 8.132905 7.369517 6.859035 33 H 9.105689 10.072792 10.137518 9.239044 8.180500 34 H 5.103341 5.998941 5.846432 4.729970 3.535821 35 H 6.804417 8.074366 8.403206 7.546280 6.171288 36 H 2.932190 4.252797 5.275706 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875431 3.404305 38 H 2.147023 1.084641 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663088 7.389023 6.406316 42 H 11.923900 12.919674 12.745667 11.534793 10.415947 43 H 11.065118 12.224342 12.325167 11.275107 10.012324 44 H 7.095364 8.254096 8.567408 7.791193 6.554822 45 H 5.426152 6.526814 6.825768 6.107348 4.917484 46 H 6.440751 7.428330 7.307564 6.150640 4.920073 47 H 6.779486 7.936260 8.091763 7.127057 5.814711 48 H 7.831980 8.935015 8.935037 7.822234 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627984 5.616686 6.436700 7.198458 7.208001 33 H 3.174155 3.707426 4.121300 4.109426 3.623702 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220648 37 H 8.340759 9.143977 10.514596 11.166467 10.527502 38 H 10.055776 10.629491 12.015083 12.850793 12.390358 39 H 8.144735 8.174151 9.455691 10.593223 10.578458 40 H 5.893493 6.117423 7.455298 8.467902 8.313839 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745624 3.996888 4.937641 4.995525 4.059895 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324184 3.653432 4.731987 5.436512 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472057 0.000000 33 H 3.117166 4.163173 0.000000 34 H 4.434974 5.040313 4.990436 0.000000 35 H 2.835358 7.123707 4.775682 3.474752 0.000000 36 H 7.860924 8.760480 8.544699 5.216189 5.207826 37 H 9.150416 8.403820 9.278501 5.631689 6.818149 38 H 11.044758 9.155412 10.910921 7.022425 8.942672 39 H 9.441221 7.423494 9.517791 5.019206 8.084084 40 H 7.126850 6.494733 7.597354 2.752228 5.630485 41 H 3.369651 5.280839 4.269608 3.172575 4.523807 42 H 3.390748 7.979714 4.876511 6.933496 6.066637 43 H 2.136503 7.996125 4.120422 6.556915 4.579108 44 H 2.813039 5.156231 2.674050 3.644859 2.556627 45 H 4.109387 4.602895 3.785356 2.558479 3.022900 46 H 4.246920 7.426668 6.270241 2.646018 3.063027 47 H 4.426127 8.601575 6.839896 3.874281 2.512202 48 H 3.062285 7.887494 5.749373 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312219 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764149 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804208 10.086099 7.324563 5.426006 42 H 11.096124 12.249518 13.922142 11.567803 9.485744 43 H 9.734638 11.177306 13.144230 11.543740 9.235795 44 H 6.030744 7.107319 9.061387 8.306306 6.113503 45 H 4.832543 5.528716 7.345102 6.678570 4.606653 46 H 5.807123 6.876370 8.453257 6.377334 4.041521 47 H 5.372219 6.965025 8.864982 7.545731 5.158392 48 H 6.703003 8.111956 9.924057 8.087244 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390634 6.054385 4.766714 4.410453 47 H 4.896112 6.870052 5.981433 4.905123 4.824662 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695469315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000024 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 2865 2405. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2820 2699. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000055 0.000000724 0.000000275 2 9 0.000000280 0.000001110 0.000000670 3 9 -0.000000460 0.000000359 -0.000000110 4 8 -0.000000184 -0.000000023 -0.000000187 5 7 0.000000763 -0.000000081 0.000000181 6 7 0.000000801 -0.000000592 0.000000311 7 7 0.000000862 -0.000000482 0.000000249 8 7 -0.000000297 0.000000067 -0.000000079 9 7 -0.000000442 -0.000002041 -0.000001163 10 6 0.000000916 -0.000000907 0.000000289 11 6 0.000000944 -0.000000002 0.000000595 12 6 0.000000467 0.000000072 0.000000372 13 6 0.000000087 0.000000368 0.000000146 14 6 -0.000000194 0.000000651 0.000000193 15 6 -0.000000591 0.000000796 -0.000000016 16 6 -0.000000013 0.000000431 0.000000060 17 6 -0.000000001 0.000000262 0.000000108 18 6 -0.000000118 -0.000000066 -0.000000068 19 6 -0.000000288 -0.000001760 -0.000000907 20 6 -0.000000203 -0.000000480 -0.000000267 21 6 -0.000000020 -0.000000634 -0.000000373 22 6 -0.000000068 -0.000001050 -0.000000548 23 6 -0.000000395 -0.000001252 -0.000000752 24 6 -0.000000490 -0.000001128 -0.000000815 25 6 -0.000000399 -0.000000763 -0.000000522 26 6 -0.000000002 0.000000518 0.000000270 27 6 -0.000000214 0.000000356 0.000000013 28 6 -0.000000233 0.000000506 0.000000118 29 6 -0.000000112 0.000000925 0.000000318 30 6 0.000000093 0.000001100 0.000000486 31 6 0.000000146 0.000000898 0.000000497 32 1 0.000001028 -0.000001114 0.000000109 33 1 0.000000945 0.000000164 0.000000679 34 1 -0.000000169 -0.000000155 -0.000000134 35 1 -0.000000051 0.000000932 0.000000381 36 1 0.000000048 0.000000256 0.000000147 37 1 0.000000120 -0.000000440 -0.000000132 38 1 0.000000029 -0.000001174 -0.000000500 39 1 -0.000000614 -0.000001340 -0.000000936 40 1 -0.000000529 -0.000000604 -0.000000590 41 1 -0.000000318 0.000000055 -0.000000180 42 1 -0.000000145 0.000001040 0.000000375 43 1 0.000000197 0.000001385 0.000000732 44 1 0.000000635 0.000000474 0.000000549 45 1 0.000000522 0.000000066 0.000000380 46 1 -0.000000804 0.000000542 -0.000000246 47 1 -0.000000797 0.000001028 -0.000000013 48 1 -0.000000678 0.000001001 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002041 RMS 0.000000606 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 0.000000032 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= 4.09D-11 DEPred=-1.81D-11 R=-2.27D+00 Trust test=-2.27D+00 RLast= 9.96D-05 DXMaxT set to 5.00D-02 ITU= -1 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 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.78323799D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 -0.00000 0.00000 0.00000 0.00000 2.14388 A41 2.15705 0.00000 0.00000 -0.00000 -0.00000 2.15705 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 0.00000 -0.00000 -0.00000 2.24930 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11524 -0.00000 0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07542 0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 -0.00000 0.00000 -0.00000 -0.00000 2.09545 A59 2.09359 -0.00000 0.00000 0.00000 0.00000 2.09359 A60 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A66 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 A73 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A74 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A75 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 A76 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A77 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11911 0.00000 0.00000 0.00000 0.00000 2.11911 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08132 A81 2.08307 0.00000 0.00000 0.00000 0.00000 2.08307 A82 2.05228 -0.00000 0.00000 -0.00000 -0.00000 2.05228 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14198 0.00000 0.00000 0.00000 0.00000 3.14198 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11675 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11245 -0.00000 0.00000 0.00000 0.00000 -3.11245 D5 1.28153 -0.00000 0.00000 0.00000 0.00000 1.28153 D6 -0.82131 0.00000 0.00000 0.00000 0.00000 -0.82131 D7 -2.92051 -0.00000 0.00000 0.00000 0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11642 -0.00000 0.00000 0.00000 0.00000 3.11642 D10 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D11 -3.13235 0.00000 0.00000 0.00000 0.00000 -3.13235 D12 -3.11433 0.00000 0.00000 -0.00000 -0.00000 -3.11433 D13 0.03879 -0.00000 0.00000 -0.00000 -0.00000 0.03879 D14 -1.55501 0.00000 0.00000 0.00001 0.00001 -1.55500 D15 2.58200 0.00000 0.00000 0.00001 0.00001 2.58201 D16 0.54350 0.00000 0.00000 0.00001 0.00001 0.54352 D17 1.55411 0.00000 0.00000 0.00001 0.00001 1.55413 D18 -0.59207 0.00000 0.00000 0.00002 0.00002 -0.59205 D19 -2.63056 0.00000 0.00000 0.00002 0.00002 -2.63055 D20 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00194 -0.00000 0.00000 -0.00000 -0.00000 0.00194 D25 3.13150 0.00000 0.00000 0.00000 0.00000 3.13150 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12396 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D30 0.92915 0.00000 0.00000 0.00001 0.00001 0.92916 D31 3.04369 0.00000 0.00000 0.00001 0.00001 3.04370 D32 -1.12534 0.00000 0.00000 0.00001 0.00001 -1.12533 D33 3.05757 0.00000 0.00000 0.00001 0.00001 3.05758 D34 -1.11107 0.00000 0.00000 0.00001 0.00001 -1.11106 D35 1.00308 0.00000 0.00000 0.00001 0.00001 1.00309 D36 -1.13879 -0.00000 0.00000 0.00001 0.00001 -1.13878 D37 0.97575 0.00000 0.00000 0.00001 0.00001 0.97576 D38 3.08990 0.00000 0.00000 0.00001 0.00001 3.08991 D39 -1.05793 0.00000 0.00000 0.00000 0.00000 -1.05793 D40 1.07178 0.00000 0.00000 0.00000 0.00000 1.07178 D41 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D42 3.11586 0.00000 0.00000 0.00000 0.00000 3.11586 D43 -1.03762 0.00000 0.00000 0.00000 0.00000 -1.03762 D44 1.02644 -0.00000 0.00000 0.00000 0.00000 1.02645 D45 1.00841 0.00000 0.00000 0.00000 0.00000 1.00841 D46 3.13812 0.00000 0.00000 0.00000 0.00000 3.13812 D47 -1.08101 -0.00000 0.00000 0.00000 0.00000 -1.08101 D48 -0.01089 -0.00000 0.00000 -0.00000 -0.00000 -0.01089 D49 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D50 2.07147 0.00000 0.00000 -0.00000 -0.00000 2.07147 D51 -1.05710 0.00000 0.00000 -0.00000 -0.00000 -1.05710 D52 -2.10969 -0.00000 0.00000 -0.00000 -0.00000 -2.10969 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00833 0.00000 0.00000 0.00000 0.00000 1.00833 D55 3.10322 0.00000 0.00000 0.00000 0.00000 3.10322 D56 -1.09004 -0.00000 0.00000 0.00000 0.00000 -1.09004 D57 -1.13136 -0.00000 0.00000 0.00000 0.00000 -1.13136 D58 0.96352 0.00000 0.00000 0.00000 0.00000 0.96352 D59 3.05346 -0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08729 -0.00000 0.00000 0.00000 0.00000 3.08729 D61 -1.10100 0.00000 0.00000 0.00000 0.00000 -1.10100 D62 0.98893 -0.00000 0.00000 0.00000 0.00000 0.98893 D63 2.36268 -0.00000 0.00000 -0.00001 -0.00001 2.36268 D64 -0.80738 -0.00000 0.00000 -0.00000 -0.00000 -0.80739 D65 -1.76930 -0.00000 0.00000 -0.00001 -0.00001 -1.76931 D66 1.34381 -0.00000 0.00000 -0.00001 -0.00001 1.34381 D67 0.30238 -0.00000 0.00000 -0.00001 -0.00001 0.30237 D68 -2.86769 -0.00000 0.00000 -0.00000 -0.00000 -2.86770 D69 -0.01286 0.00000 0.00000 -0.00000 -0.00000 -0.01286 D70 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D71 3.10387 -0.00000 0.00000 -0.00000 -0.00000 3.10387 D72 -0.02273 -0.00000 0.00000 -0.00000 -0.00000 -0.02273 D73 2.86929 -0.00000 0.00000 -0.00002 -0.00002 2.86927 D74 -0.27340 -0.00000 0.00000 -0.00002 -0.00002 -0.27342 D75 -0.28806 -0.00000 0.00000 -0.00002 -0.00002 -0.28808 D76 2.85244 -0.00000 0.00000 -0.00002 -0.00002 2.85241 D77 3.13054 -0.00000 0.00000 -0.00000 -0.00000 3.13054 D78 -0.02964 -0.00000 0.00000 -0.00000 -0.00000 -0.02964 D79 -0.00997 0.00000 0.00000 -0.00000 -0.00000 -0.00997 D80 3.11304 -0.00000 0.00000 -0.00000 -0.00000 3.11304 D81 -3.13368 0.00000 0.00000 0.00000 0.00000 -3.13368 D82 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D83 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D84 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11695 -0.00000 0.00000 0.00000 0.00000 -3.11695 D88 0.01525 0.00000 0.00000 0.00000 0.00000 0.01525 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D94 0.00358 0.00000 0.00000 -0.00000 -0.00000 0.00358 D95 -0.00368 0.00000 0.00000 -0.00000 -0.00000 -0.00368 D96 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13291 0.00000 0.00000 -0.00000 -0.00000 -3.13291 D99 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D100 0.00489 0.00000 0.00000 -0.00000 -0.00000 0.00489 D101 -3.12897 0.00000 0.00000 -0.00000 -0.00000 -3.12897 D102 0.01324 0.00000 0.00000 -0.00000 -0.00000 0.01324 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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=-7.582249D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979390 6.699118 2 9 0 -1.993586 10.817058 2.790058 3 9 0 2.391080 9.345646 -0.041699 4 8 0 1.083796 8.428311 4.480285 5 7 0 1.110953 11.214350 5.090828 6 7 0 2.125216 10.941053 5.939608 7 7 0 2.681776 12.650529 4.565855 8 7 0 -0.489283 7.380108 6.492278 9 7 0 3.766232 4.199924 11.972469 10 6 0 3.039713 11.827074 5.584907 11 6 0 1.460310 12.231185 4.281565 12 6 0 -0.109732 10.439016 5.114066 13 6 0 -0.053226 9.196319 4.182439 14 6 0 -1.352498 8.344418 4.379584 15 6 0 -1.369604 7.119274 3.455853 16 6 0 -1.475248 7.895612 5.810158 17 6 0 -2.183636 7.277656 8.054229 18 6 0 -0.864002 7.030442 7.772138 19 6 0 2.981161 4.681982 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110539 6.363057 10.063674 22 6 0 0.820058 5.787228 10.912891 23 6 0 2.016352 5.273840 10.389998 24 6 0 2.265934 5.345787 9.012362 25 6 0 1.325523 5.921022 8.171986 26 6 0 0.071675 9.646019 2.730612 27 6 0 1.188209 9.284996 1.974456 28 6 0 1.302800 9.709726 0.659452 29 6 0 0.338855 10.493383 0.044094 30 6 0 -0.779689 10.860659 0.785681 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997088 11.884014 6.085693 33 1 0 0.802710 12.631585 3.522669 34 1 0 0.898810 7.980883 5.329979 35 1 0 -2.210899 8.979280 4.143884 36 1 0 -2.733831 7.070001 8.960798 37 1 0 -1.020623 6.776495 10.485654 38 1 0 0.630893 5.739998 11.979865 39 1 0 3.190901 4.948755 8.607953 40 1 0 1.514031 5.969864 7.105426 41 1 0 1.960923 8.672308 2.421531 42 1 0 0.461935 10.806429 -0.986570 43 1 0 -1.566283 11.471867 0.357105 44 1 0 -0.941653 11.087916 4.835977 45 1 0 -0.251920 10.115137 6.146431 46 1 0 -0.489820 6.497030 3.635495 47 1 0 -2.264909 6.519238 3.637492 48 1 0 -1.371359 7.427246 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927237 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795710 0.000000 5 N 5.446906 3.884527 5.610135 2.852282 0.000000 6 N 5.938298 5.186480 6.196131 3.086754 1.350499 7 N 7.632938 5.326733 5.677703 4.515306 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384772 9 N 9.349246 12.699553 13.141907 9.011523 10.178883 10 C 7.218612 5.845118 6.183600 4.073989 2.083184 11 C 6.596200 4.019172 5.280462 3.826631 1.345701 12 C 4.088690 3.015433 5.833647 2.422627 1.446290 13 C 4.036800 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848502 15 C 3.715556 3.808706 5.597531 2.963480 5.059244 16 C 1.737249 4.233736 7.162075 2.932752 4.268477 17 C 1.714649 6.346257 9.526209 4.977268 5.927362 18 C 2.543235 6.358895 8.775636 4.072377 5.347425 19 C 8.188894 11.583014 12.242485 7.976889 9.179141 20 C 3.982879 7.642661 9.472171 4.749098 6.060094 21 C 4.699298 8.734385 10.829243 6.071733 7.053814 22 C 6.073852 9.959728 11.624693 6.958685 7.964590 23 C 6.764698 10.225750 11.204478 6.763509 8.011904 24 C 6.297186 9.316404 9.899018 5.607061 7.152094 25 C 4.981851 7.997050 8.962594 4.469182 6.128531 26 C 5.267916 2.374904 3.627062 2.359779 3.018340 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035933 4.683780 29 C 7.843983 3.617370 2.352932 4.949672 5.156108 30 C 6.931673 2.343710 3.610207 4.799895 4.715286 31 C 5.611304 1.354449 4.068829 3.688062 3.682867 32 H 8.006222 6.920099 6.824039 4.796508 3.125377 33 H 6.777309 3.412989 5.101474 4.320133 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249231 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257164 10.606046 6.041049 6.850887 37 H 4.423487 8.746143 11.360697 6.574309 7.303583 38 H 6.770154 10.822059 12.673474 7.979714 8.812367 39 H 7.122451 9.755193 9.735956 5.795243 7.480242 40 H 4.926379 7.377064 7.952768 3.622213 5.632558 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994052 6.125552 43 H 7.374025 2.555508 4.510054 5.769469 5.444450 44 H 4.150911 2.316400 6.159086 3.361913 2.072228 45 H 3.497175 3.845950 6.772778 2.721316 2.044502 46 H 4.208565 4.651743 5.471376 2.630548 5.189757 47 H 3.463580 4.388965 6.572919 3.945718 5.962609 48 H 4.611341 3.467619 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452120 6.445468 0.000000 9 N 9.194083 11.289230 7.632528 0.000000 10 C 1.321798 1.358184 5.749142 9.975079 0.000000 11 C 2.203554 1.322365 5.676364 11.356428 2.087228 12 C 2.434862 3.603310 3.376454 10.049232 3.473816 13 C 3.298083 4.422535 2.970542 10.011833 4.295819 14 C 4.612015 5.903614 2.477601 10.051375 5.733516 15 C 5.743588 6.945543 3.172203 10.364949 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038071 8.044175 2.306734 7.760539 7.353783 18 C 5.252282 7.378223 1.378668 6.862484 6.559775 19 C 8.260733 10.412964 6.486680 1.163207 9.126259 20 C 5.642885 7.882521 2.462903 5.393134 6.868961 21 C 6.554737 8.806552 3.732655 4.832391 7.735562 22 C 7.280034 9.531829 4.877854 3.510297 8.354281 23 C 7.206603 9.422260 5.089872 2.592218 8.190302 24 C 6.385031 8.561753 4.252119 3.510859 7.372467 25 C 5.551912 7.754345 2.871215 4.833520 6.671797 26 C 4.023903 4.382673 4.427093 11.345555 4.659748 27 C 4.398061 4.502544 5.182016 11.509320 4.788067 28 C 5.483847 5.080343 6.531503 12.822276 5.635613 29 C 6.176454 5.530722 7.208145 13.915483 6.306661 30 C 5.916748 5.429097 6.690576 13.790396 6.209216 31 C 4.909436 4.874145 5.366030 12.572105 5.435009 32 H 2.101052 2.151162 6.370087 9.682597 1.081941 33 H 3.232416 2.149299 6.169751 12.299370 3.147101 34 H 3.261644 5.056526 1.907530 8.163359 4.409267 35 H 5.086755 6.131427 3.322087 10.947835 6.144542 36 H 6.908181 8.932336 3.350784 7.717404 8.207325 37 H 6.921444 9.124476 4.073540 5.635896 8.124777 38 H 8.109789 10.340653 5.835955 3.493170 9.151524 39 H 6.645553 8.712926 4.891964 3.494528 7.514847 40 H 5.142509 7.241847 2.525472 5.647407 6.240720 41 H 4.189399 4.576462 4.923847 10.699616 4.596008 42 H 7.124365 6.257621 8.281162 14.916467 7.132389 43 H 6.713663 6.094984 7.452701 14.704882 6.976481 44 H 3.262708 3.955246 4.086050 10.978987 4.118073 45 H 2.525013 4.187244 2.767008 9.223775 3.752450 46 H 5.647715 6.984994 2.990156 9.638248 6.683351 47 H 6.642694 7.932483 3.470410 10.546361 7.752713 48 H 6.086790 6.954804 4.179245 11.326960 6.993730 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392791 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901004 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969526 2.522589 1.504339 2.481252 17 C 7.214484 4.789554 4.817745 3.915583 4.672557 18 C 6.680888 4.387784 4.270167 3.670775 4.346705 19 C 10.393949 8.972062 8.928115 8.919971 9.263381 20 C 7.399994 5.369003 5.282847 4.933550 5.478300 21 C 8.386614 6.411869 6.528368 6.146311 6.769077 22 C 9.268710 7.491996 7.594966 7.344612 7.885200 23 C 9.275063 7.683407 7.629075 7.543387 7.934273 24 C 8.392746 6.839699 6.597974 6.599051 6.872931 25 C 7.414291 5.641197 5.342753 5.237076 5.562502 26 C 3.319163 2.518453 1.525002 2.538019 2.997949 27 C 3.751909 3.587975 2.534604 3.622778 3.664328 28 C 4.416137 4.729767 3.809702 4.770121 4.655324 29 C 4.715270 5.090069 4.354538 5.125933 5.093480 30 C 4.372315 4.400176 3.851719 4.424445 4.634197 31 C 3.676385 3.114031 2.564716 3.127938 3.614973 32 H 3.132196 4.460723 5.220261 6.637591 7.643310 33 H 1.081055 2.858750 3.601246 4.874323 5.925283 34 H 4.413561 2.665744 1.923670 2.470586 3.066010 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131658 5.747478 5.877039 4.951741 5.671680 37 H 8.625509 6.564887 6.820699 6.312893 7.046800 38 H 10.103824 8.352753 8.556519 8.275331 8.863586 39 H 8.645598 7.296875 6.939116 7.074751 7.214810 40 H 6.868859 5.155137 4.627111 4.613644 4.791229 41 H 4.046721 3.828658 2.726203 3.862673 3.817610 42 H 5.547966 6.138368 5.438428 6.176509 6.056795 43 H 5.013802 5.081043 4.701132 5.099703 5.346587 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178950 46 H 6.091054 4.227280 2.788534 2.170420 1.092464 47 H 6.849703 4.710597 3.515007 2.171285 1.092981 48 H 5.882897 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424894 23 C 6.327708 5.206822 4.270279 1.429010 2.800917 24 C 5.545463 4.944574 3.764667 2.452433 2.425319 25 C 4.161917 3.764109 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756189 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853927 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546681 30 C 5.875430 8.224401 7.967952 12.731052 9.097489 31 C 4.534315 6.862765 6.616149 11.491817 7.770046 32 H 6.777148 7.955817 7.073292 8.927412 7.172796 33 H 5.731591 7.623506 7.225560 11.306803 8.092717 34 H 2.423632 4.173432 3.158320 7.100100 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829014 2.741458 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187452 5.883540 4.634031 2.675956 3.408612 40 H 3.784443 4.035255 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753095 6.897772 42 H 7.643366 10.059191 9.629702 13.924449 10.616715 43 H 6.521784 8.787391 8.671919 13.627368 9.876297 44 H 3.380023 5.139820 5.009009 9.885451 6.130858 45 H 2.556541 3.927151 3.540185 8.132905 4.485792 46 H 2.766994 4.796207 4.187644 8.573816 5.083992 47 H 2.690436 4.482117 4.395358 9.435811 5.582032 48 H 3.436360 5.706862 5.403215 10.241549 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036469 9.077446 9.031274 7.922572 6.712398 27 C 8.698272 9.605495 9.359303 8.137014 7.052983 28 C 10.081523 10.988723 10.717731 9.473262 8.413855 29 C 10.846821 11.853699 11.708772 10.518612 9.377773 30 C 10.332345 11.439374 11.457456 10.361849 9.131782 31 C 8.978978 10.110005 10.189889 9.146956 7.885058 32 H 7.948453 8.400367 8.132943 7.369580 6.859093 33 H 9.105669 10.072780 10.137531 9.239081 8.180534 34 H 5.103334 5.998935 5.846433 4.729980 3.535833 35 H 6.804414 8.074363 8.403206 7.546283 6.171291 36 H 2.932195 4.252799 5.275703 5.288971 4.291937 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247785 9.040379 8.663090 7.389035 6.406328 42 H 11.923891 12.919667 12.745668 11.534803 10.415956 43 H 11.065108 12.224335 12.325168 11.275115 10.012332 44 H 7.095341 8.254078 8.567405 7.791204 6.554833 45 H 5.426130 6.526796 6.825766 6.107361 4.917499 46 H 6.440752 7.428330 7.307558 6.150629 4.920062 47 H 6.779493 7.936264 8.091759 7.127044 5.814697 48 H 7.831981 8.935014 8.935033 7.822227 6.540012 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627971 5.616668 6.436677 7.198433 7.207980 33 H 3.174172 3.707456 4.121330 4.109447 3.623709 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600774 10.033371 9.220645 37 H 8.340741 9.143961 10.514580 11.166450 10.527485 38 H 10.055764 10.629479 12.015071 12.850781 12.390345 39 H 8.144752 8.174169 9.455709 10.593240 10.578475 40 H 5.893514 6.117444 7.455318 8.467920 8.313856 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996891 4.937645 4.995529 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324187 3.653435 4.731990 5.436515 5.219839 47 H 4.007345 4.726429 5.637063 5.957006 5.402466 48 H 2.666408 3.192195 3.926364 4.232195 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472041 0.000000 33 H 3.117170 4.163172 0.000000 34 H 4.434974 5.040324 4.990454 0.000000 35 H 2.835357 7.123707 4.775676 3.474752 0.000000 36 H 7.860921 8.760492 8.544681 5.216189 5.207827 37 H 9.150398 8.403799 9.278458 5.631675 6.818143 38 H 11.044745 9.155406 10.910896 7.022415 8.942668 39 H 9.441237 7.423581 9.517848 5.019222 8.084088 40 H 7.126867 6.494814 7.597411 2.752255 5.630490 41 H 3.369651 5.280825 4.269641 3.172574 4.523807 42 H 3.390748 7.979687 4.876531 6.933496 6.066636 43 H 2.136503 7.996104 4.120421 6.556915 4.579106 44 H 2.813042 5.156232 2.674041 3.644859 2.556623 45 H 4.109389 4.602900 3.785351 2.558478 3.022906 46 H 4.246922 7.426669 6.270257 2.646014 3.063027 47 H 4.426128 8.601577 6.839901 3.874279 2.512201 48 H 3.062287 7.887488 5.749385 3.741838 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312231 0.000000 38 H 4.712222 2.456521 0.000000 39 H 6.302906 4.960175 4.306913 0.000000 40 H 4.764140 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804193 10.086088 7.324582 5.426029 42 H 11.096122 12.249501 13.922130 11.567820 9.485762 43 H 9.734635 11.177288 13.144217 11.543755 9.235811 44 H 6.030729 7.107281 9.061361 8.306329 6.113529 45 H 4.832535 5.528679 7.345076 6.678593 4.606684 46 H 5.807127 6.876375 8.453260 6.377319 4.041503 47 H 5.372226 6.965039 8.864991 7.545712 5.158369 48 H 6.703007 8.111958 9.924058 8.087234 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538488 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494522 6.390637 6.054388 4.766712 4.410452 47 H 4.896114 6.870053 5.981434 4.905119 4.824665 48 H 3.557314 5.128276 4.538818 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693056183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000014 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 3150. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2797 397. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3150. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2783 384. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000021 0.000000706 0.000000335 2 9 0.000000338 0.000001092 0.000000671 3 9 -0.000000426 0.000000343 -0.000000116 4 8 -0.000000120 -0.000000068 -0.000000044 5 7 0.000000649 -0.000000270 0.000000514 6 7 0.000000663 -0.000000516 0.000000047 7 7 0.000001246 -0.000000492 0.000000525 8 7 -0.000000159 0.000000065 -0.000000123 9 7 -0.000000416 -0.000002044 -0.000001148 10 6 0.000000949 -0.000000706 0.000000201 11 6 0.000000844 -0.000000233 0.000000449 12 6 0.000000522 0.000000265 0.000000386 13 6 -0.000000006 0.000000306 0.000000164 14 6 -0.000000178 0.000000667 0.000000168 15 6 -0.000000659 0.000000820 -0.000000036 16 6 -0.000000148 0.000000434 0.000000161 17 6 -0.000000076 0.000000262 0.000000116 18 6 -0.000000145 -0.000000029 -0.000000164 19 6 -0.000000376 -0.000001710 -0.000000967 20 6 -0.000000183 -0.000000492 -0.000000340 21 6 -0.000000069 -0.000000657 -0.000000268 22 6 -0.000000133 -0.000001052 -0.000000498 23 6 -0.000000257 -0.000001320 -0.000000752 24 6 -0.000000428 -0.000001136 -0.000000752 25 6 -0.000000395 -0.000000706 -0.000000590 26 6 -0.000000040 0.000000542 0.000000183 27 6 -0.000000213 0.000000344 0.000000028 28 6 -0.000000264 0.000000549 0.000000064 29 6 -0.000000111 0.000000901 0.000000334 30 6 0.000000078 0.000001092 0.000000552 31 6 0.000000121 0.000000903 0.000000459 32 1 0.000000990 -0.000001129 0.000000109 33 1 0.000000871 0.000000228 0.000000569 34 1 -0.000000166 -0.000000122 -0.000000176 35 1 -0.000000022 0.000000932 0.000000386 36 1 0.000000008 0.000000279 0.000000114 37 1 0.000000128 -0.000000485 -0.000000128 38 1 0.000000007 -0.000001184 -0.000000499 39 1 -0.000000607 -0.000001313 -0.000000952 40 1 -0.000000502 -0.000000600 -0.000000559 41 1 -0.000000332 0.000000057 -0.000000173 42 1 -0.000000147 0.000001050 0.000000363 43 1 0.000000206 0.000001389 0.000000722 44 1 0.000000641 0.000000455 0.000000602 45 1 0.000000530 0.000000035 0.000000306 46 1 -0.000000780 0.000000533 -0.000000236 47 1 -0.000000774 0.000001034 -0.000000023 48 1 -0.000000678 0.000000981 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 RMS 0.000000605 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 0.000000030 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= -4.27D-11 DEPred=-7.58D-12 R= 5.64D+00 Trust test= 5.64D+00 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 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 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.60226287D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235426D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.965974D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979386 6.699118 2 9 0 -1.993587 10.817063 2.790058 3 9 0 2.391072 9.345638 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110960 11.214344 5.090830 6 7 0 2.125212 10.941047 5.939623 7 7 0 2.681801 12.650503 4.565857 8 7 0 -0.489285 7.380114 6.492279 9 7 0 3.766241 4.199941 11.972470 10 6 0 3.039719 11.827057 5.584922 11 6 0 1.460334 12.231166 4.281558 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277651 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681996 11.262305 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110552 6.363031 10.063670 22 6 0 0.820047 5.787206 10.912887 23 6 0 2.016356 5.273850 10.389999 24 6 0 2.265951 5.345823 9.012366 25 6 0 1.325538 5.921055 8.171990 26 6 0 0.071671 9.646019 2.730611 27 6 0 1.188203 9.284993 1.974452 28 6 0 1.302793 9.709721 0.659448 29 6 0 0.338849 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883994 6.085718 33 1 0 0.802746 12.631563 3.522650 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979287 4.143888 36 1 0 -2.733835 7.069992 8.960795 37 1 0 -1.020648 6.776443 10.485649 38 1 0 0.630871 5.739954 11.979858 39 1 0 3.190930 4.948817 8.607959 40 1 0 1.514056 5.969917 7.105433 41 1 0 1.960916 8.672303 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566286 11.471870 0.357104 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489830 6.497034 3.635493 47 1 0 -2.264919 6.519245 3.637494 48 1 0 -1.371371 7.427252 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927243 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795711 0.000000 5 N 5.446913 3.884533 5.610138 2.852276 0.000000 6 N 5.938295 5.186486 6.196151 3.086756 1.350499 7 N 7.632946 5.326746 5.677699 4.515291 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349247 12.699551 13.141905 9.011520 10.178867 10 C 7.218611 5.845129 6.183616 4.073984 2.083185 11 C 6.596212 4.019183 5.280448 3.826614 1.345701 12 C 4.088699 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848501 15 C 3.715551 3.808705 5.597530 2.963482 5.059244 16 C 1.737249 4.233738 7.162075 2.932752 4.268475 17 C 1.714648 6.346261 9.526209 4.977269 5.927366 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242483 7.976887 9.179126 20 C 3.982879 7.642662 9.472170 4.749097 6.060088 21 C 4.699297 8.734395 10.829250 6.071742 7.053827 22 C 6.073851 9.959736 11.624699 6.958691 7.964597 23 C 6.764699 10.225749 11.204477 6.763507 8.011892 24 C 6.297188 9.316396 9.899008 5.607049 7.152062 25 C 4.981853 7.997041 8.962584 4.469169 6.128499 26 C 5.267919 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650282 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920110 6.824063 4.796505 3.125377 33 H 6.777328 3.413002 5.101441 4.320112 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746161 11.360711 6.574325 7.303615 38 H 6.770153 10.822071 12.673485 7.979725 8.812385 39 H 7.122453 9.755178 9.735938 5.795224 7.480194 40 H 4.926382 7.377048 7.952749 3.622187 5.632506 41 H 6.561040 4.513746 2.589579 2.251079 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150928 2.316398 6.159082 3.361913 2.072229 45 H 3.497180 3.845946 6.772780 2.721318 2.044502 46 H 4.208560 4.651741 5.471373 2.630550 5.189754 47 H 3.463572 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452108 6.445455 0.000000 9 N 9.194060 11.289195 7.632528 0.000000 10 C 1.321798 1.358184 5.749128 9.975043 0.000000 11 C 2.203554 1.322366 5.676356 11.356404 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733514 15 C 5.743590 6.945539 3.172206 10.364955 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038064 8.044177 2.306733 7.760541 7.353777 18 C 5.252271 7.378215 1.378668 6.862484 6.559762 19 C 8.260710 10.412932 6.486681 1.163207 9.126226 20 C 5.642870 7.882506 2.462903 5.393135 6.868942 21 C 6.554742 8.806560 3.732658 4.832391 7.735566 22 C 7.280034 9.531830 4.877856 3.510297 8.354278 23 C 7.206582 9.422233 5.089873 2.592217 8.190272 24 C 6.384989 8.561701 4.252117 3.510859 7.372413 25 C 5.551870 7.754297 2.871213 4.833520 6.671746 26 C 4.023915 4.382674 4.427092 11.345553 4.659757 27 C 4.398077 4.502540 5.182016 11.509317 4.788078 28 C 5.483866 5.080343 6.531502 12.822274 5.635629 29 C 6.176471 5.530729 7.208145 13.915481 6.306679 30 C 5.916762 5.429109 6.690576 13.790394 6.209232 31 C 4.909447 4.874155 5.366030 12.572103 5.435022 32 H 2.101052 2.151162 6.370070 9.682552 1.081941 33 H 3.232416 2.149299 6.169745 12.299349 3.147101 34 H 3.261639 5.056509 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908175 8.932340 3.350784 7.717407 8.207320 37 H 6.921467 9.124508 4.073545 5.635895 8.124802 38 H 8.109800 10.340668 5.835957 3.493170 9.151534 39 H 6.645495 8.712852 4.891962 3.494528 7.514772 40 H 5.142447 7.241775 2.525467 5.647407 6.240648 41 H 4.189415 4.576451 4.923846 10.699613 4.596015 42 H 7.124383 6.257630 8.281162 14.916465 7.132408 43 H 6.713676 6.095000 7.452702 14.704880 6.976498 44 H 3.262706 3.955249 4.086055 10.978986 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752448 46 H 5.647718 6.984984 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470413 10.546368 7.752711 48 H 6.086796 6.954802 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789563 4.817748 3.915583 4.672554 18 C 6.680886 4.387788 4.270168 3.670775 4.346705 19 C 10.393928 8.972059 8.928114 8.919972 9.263386 20 C 7.399986 5.369005 5.282848 4.933551 5.478302 21 C 8.386628 6.411887 6.528378 6.146314 6.769076 22 C 9.268717 7.492010 7.594973 7.344615 7.885200 23 C 9.275045 7.683405 7.629074 7.543388 7.934278 24 C 8.392706 6.839684 6.597964 6.599050 6.872940 25 C 7.414252 5.641180 5.342742 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751896 3.587976 2.534604 3.622778 3.664327 28 C 4.416127 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093478 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676390 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874321 5.925275 34 H 4.413545 2.665743 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747487 5.877041 4.951741 5.671676 37 H 8.625545 6.564919 6.820717 6.312899 7.046796 38 H 10.103844 8.352774 8.556531 8.275335 8.863584 39 H 8.645538 7.296849 6.939099 7.074748 7.214822 40 H 6.868799 5.155105 4.627090 4.613640 4.791243 41 H 4.046703 3.828658 2.726203 3.862672 3.817609 42 H 5.547964 6.138367 5.438428 6.176510 6.056794 43 H 5.013811 5.081043 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732847 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764668 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907453 9.546681 30 C 5.875431 8.224403 7.967953 12.731050 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955806 7.073275 8.927370 7.172771 33 H 5.731593 7.623520 7.225563 11.306785 8.092713 34 H 2.423631 4.173432 3.158319 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616715 43 H 6.521786 8.787395 8.671921 13.627367 9.876298 44 H 3.380031 5.139835 5.009019 9.885452 6.130865 45 H 2.556541 3.927159 3.540190 8.132906 4.485796 46 H 2.766994 4.796204 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435817 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036478 9.077453 9.031273 7.922563 6.712388 27 C 8.698280 9.605502 9.359302 8.137004 7.052972 28 C 10.081531 10.988729 10.717730 9.473253 8.413845 29 C 10.846830 11.853706 11.708771 10.518603 9.377764 30 C 10.332354 11.439381 11.457455 10.361840 9.131773 31 C 8.978987 10.110013 10.189889 9.146948 7.885049 32 H 7.948451 8.400357 8.132906 7.369518 6.859036 33 H 9.105688 10.072791 10.137518 9.239045 8.180500 34 H 5.103341 5.998941 5.846431 4.729970 3.535821 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932190 4.252797 5.275705 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663088 7.389024 6.406317 42 H 11.923899 12.919674 12.745667 11.534794 10.415947 43 H 11.065117 12.224342 12.325167 11.275107 10.012324 44 H 7.095363 8.254095 8.567408 7.791193 6.554822 45 H 5.426151 6.526813 6.825767 6.107348 4.917484 46 H 6.440751 7.428331 7.307564 6.150641 4.920073 47 H 6.779487 7.936261 8.091764 7.127057 5.814711 48 H 7.831981 8.935015 8.935037 7.822234 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627983 5.616685 6.436699 7.198457 7.208001 33 H 3.174157 3.707428 4.121302 4.109428 3.623703 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220648 37 H 8.340758 9.143977 10.514595 11.166466 10.527502 38 H 10.055776 10.629490 12.015082 12.850792 12.390357 39 H 8.144736 8.174152 9.455691 10.593223 10.578459 40 H 5.893494 6.117424 7.455299 8.467902 8.313840 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995525 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653432 4.731987 5.436511 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163172 0.000000 34 H 4.434974 5.040313 4.990437 0.000000 35 H 2.835358 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760481 8.544699 5.216189 5.207827 37 H 9.150415 8.403819 9.278499 5.631688 6.818149 38 H 11.044757 9.155411 10.910920 7.022425 8.942672 39 H 9.441222 7.423496 9.517793 5.019206 8.084084 40 H 7.126850 6.494735 7.597356 2.752229 5.630485 41 H 3.369651 5.280839 4.269610 3.172575 4.523807 42 H 3.390748 7.979713 4.876513 6.933496 6.066637 43 H 2.136503 7.996125 4.120423 6.556915 4.579108 44 H 2.813039 5.156231 2.674050 3.644859 2.556627 45 H 4.109387 4.602896 3.785355 2.558479 3.022900 46 H 4.246920 7.426668 6.270242 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749374 3.741842 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312219 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302913 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804208 10.086098 7.324563 5.426007 42 H 11.096124 12.249517 13.922141 11.567804 9.485745 43 H 9.734638 11.177306 13.144229 11.543740 9.235796 44 H 6.030745 7.107318 9.061386 8.306307 6.113504 45 H 4.832543 5.528714 7.345100 6.678570 4.606654 46 H 5.807123 6.876371 8.453258 6.377334 4.041521 47 H 5.372219 6.965025 8.864983 7.545731 5.158392 48 H 6.703003 8.111956 9.924057 8.087245 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390633 6.054385 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824663 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695264105 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000013 -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 3.89D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2424 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2955 2780. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000050 0.000000723 0.000000299 2 9 0.000000289 0.000001105 0.000000668 3 9 -0.000000452 0.000000356 -0.000000110 4 8 -0.000000158 -0.000000027 -0.000000169 5 7 0.000000738 -0.000000149 0.000000275 6 7 0.000000769 -0.000000612 0.000000266 7 7 0.000000967 -0.000000545 0.000000399 8 7 -0.000000249 0.000000060 -0.000000079 9 7 -0.000000473 -0.000002018 -0.000001193 10 6 0.000000941 -0.000000778 0.000000187 11 6 0.000000901 -0.000000007 0.000000521 12 6 0.000000473 0.000000138 0.000000369 13 6 0.000000056 0.000000337 0.000000153 14 6 -0.000000194 0.000000649 0.000000183 15 6 -0.000000612 0.000000803 -0.000000020 16 6 -0.000000041 0.000000430 0.000000089 17 6 -0.000000011 0.000000270 0.000000096 18 6 -0.000000125 -0.000000064 -0.000000083 19 6 -0.000000109 -0.000001871 -0.000000740 20 6 -0.000000189 -0.000000487 -0.000000271 21 6 -0.000000049 -0.000000616 -0.000000406 22 6 -0.000000208 -0.000000989 -0.000000490 23 6 -0.000000430 -0.000001231 -0.000000811 24 6 -0.000000458 -0.000001124 -0.000000944 25 6 -0.000000450 -0.000000728 -0.000000550 26 6 -0.000000009 0.000000528 0.000000252 27 6 -0.000000209 0.000000351 0.000000017 28 6 -0.000000242 0.000000521 0.000000105 29 6 -0.000000113 0.000000919 0.000000329 30 6 0.000000096 0.000001096 0.000000499 31 6 0.000000139 0.000000902 0.000000485 32 1 0.000001015 -0.000001132 0.000000115 33 1 0.000000915 0.000000181 0.000000656 34 1 -0.000000173 -0.000000151 -0.000000143 35 1 -0.000000045 0.000000931 0.000000384 36 1 0.000000043 0.000000264 0.000000134 37 1 0.000000142 -0.000000446 -0.000000127 38 1 0.000000044 -0.000001174 -0.000000471 39 1 -0.000000594 -0.000001363 -0.000000933 40 1 -0.000000524 -0.000000620 -0.000000571 41 1 -0.000000320 0.000000053 -0.000000175 42 1 -0.000000146 0.000001042 0.000000372 43 1 0.000000198 0.000001385 0.000000731 44 1 0.000000640 0.000000462 0.000000564 45 1 0.000000527 0.000000059 0.000000369 46 1 -0.000000794 0.000000538 -0.000000243 47 1 -0.000000789 0.000001031 -0.000000016 48 1 -0.000000677 0.000000997 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002018 RMS 0.000000606 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 0.000000039 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= 1.46D-11 DEPred=-6.97D-12 R=-2.09D+00 Trust test=-2.09D+00 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 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 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-2.84983288D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 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 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.220344D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979390 6.699118 2 9 0 -1.993586 10.817057 2.790058 3 9 0 2.391083 9.345650 -0.041698 4 8 0 1.083797 8.428311 4.480285 5 7 0 1.110951 11.214349 5.090829 6 7 0 2.125216 10.941051 5.939607 7 7 0 2.681772 12.650533 4.565859 8 7 0 -0.489283 7.380106 6.492276 9 7 0 3.766232 4.199923 11.972469 10 6 0 3.039710 11.827075 5.584908 11 6 0 1.460305 12.231188 4.281569 12 6 0 -0.109733 10.439015 5.114067 13 6 0 -0.053226 9.196318 4.182439 14 6 0 -1.352498 8.344416 4.379582 15 6 0 -1.369602 7.119272 3.455852 16 6 0 -1.475247 7.895610 5.810156 17 6 0 -2.183635 7.277657 8.054229 18 6 0 -0.864002 7.030441 7.772137 19 6 0 2.981161 4.681981 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110534 6.363068 10.063675 22 6 0 0.820063 5.787239 10.912892 23 6 0 2.016351 5.273840 10.389998 24 6 0 2.265929 5.345775 9.012360 25 6 0 1.325518 5.921011 8.171984 26 6 0 0.071675 9.646019 2.730613 27 6 0 1.188211 9.284998 1.974456 28 6 0 1.302802 9.709728 0.659453 29 6 0 0.338856 10.493384 0.044095 30 6 0 -0.779688 10.860659 0.785681 31 6 0 -0.892153 10.436132 2.099933 32 1 0 3.997086 11.884015 6.085692 33 1 0 0.802704 12.631589 3.522676 34 1 0 0.898810 7.980882 5.329979 35 1 0 -2.210899 8.979277 4.143882 36 1 0 -2.733830 7.070002 8.960797 37 1 0 -1.020613 6.776515 10.485656 38 1 0 0.630902 5.740018 11.979867 39 1 0 3.190892 4.948735 8.607950 40 1 0 1.514022 5.969845 7.105423 41 1 0 1.960925 8.672310 2.421531 42 1 0 0.461936 10.806432 -0.986569 43 1 0 -1.566283 11.471867 0.357106 44 1 0 -0.941655 11.087914 4.835977 45 1 0 -0.251921 10.115135 6.146431 46 1 0 -0.489818 6.497029 3.635494 47 1 0 -2.264907 6.519236 3.637489 48 1 0 -1.371356 7.427245 2.407449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927236 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795710 0.000000 5 N 5.446904 3.884526 5.610135 2.852282 0.000000 6 N 5.938297 5.186479 6.196127 3.086752 1.350499 7 N 7.632935 5.326732 5.677705 4.515308 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384772 9 N 9.349247 12.699553 13.141908 9.011523 10.178883 10 C 7.218610 5.845117 6.183598 4.073989 2.083184 11 C 6.596197 4.019172 5.280465 3.826634 1.345701 12 C 4.088688 3.015433 5.833647 2.422628 1.446290 13 C 4.036799 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715558 3.808707 5.597532 2.963480 5.059245 16 C 1.737249 4.233736 7.162075 2.932752 4.268476 17 C 1.714649 6.346256 9.526209 4.977267 5.927359 18 C 2.543235 6.358894 8.775636 4.072376 5.347424 19 C 8.188894 11.583014 12.242486 7.976889 9.179141 20 C 3.982879 7.642660 9.472171 4.749097 6.060093 21 C 4.699298 8.734381 10.829240 6.071729 7.053804 22 C 6.073852 9.959725 11.624690 6.958681 7.964582 23 C 6.764698 10.225749 11.204478 6.763509 8.011903 24 C 6.297185 9.316407 9.899021 5.607064 7.152100 25 C 4.981850 7.997052 8.962597 4.469186 6.128539 26 C 5.267915 2.374904 3.627062 2.359779 3.018340 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035932 4.683779 29 C 7.843983 3.617370 2.352932 4.949672 5.156108 30 C 6.931673 2.343710 3.610207 4.799895 4.715285 31 C 5.611303 1.354449 4.068829 3.688062 3.682867 32 H 8.006221 6.920099 6.824035 4.796507 3.125377 33 H 6.777306 3.412989 5.101481 4.320137 2.136046 34 H 4.099658 4.781322 5.739719 0.977953 3.249232 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448641 7.257163 10.606047 6.041048 6.850884 37 H 4.423488 8.746135 11.360691 6.574302 7.303567 38 H 6.770154 10.822054 12.673470 7.979709 8.812355 39 H 7.122450 9.755197 9.735962 5.795249 7.480255 40 H 4.926378 7.377069 7.952775 3.622223 5.632573 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994052 6.125552 43 H 7.374025 2.555508 4.510054 5.769469 5.444450 44 H 4.150908 2.316400 6.159086 3.361913 2.072228 45 H 3.497172 3.845950 6.772778 2.721316 2.044502 46 H 4.208567 4.651744 5.471377 2.630548 5.189757 47 H 3.463583 4.388965 6.572920 3.945718 5.962609 48 H 4.611342 3.467619 4.882064 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452120 6.445469 0.000000 9 N 9.194083 11.289231 7.632528 0.000000 10 C 1.321798 1.358184 5.749143 9.975080 0.000000 11 C 2.203554 1.322366 5.676365 11.356428 2.087228 12 C 2.434862 3.603310 3.376454 10.049232 3.473816 13 C 3.298081 4.422536 2.970542 10.011833 4.295818 14 C 4.612015 5.903615 2.477601 10.051375 5.733516 15 C 5.743587 6.945545 3.172203 10.364949 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038069 8.044172 2.306734 7.760540 7.353781 18 C 5.252281 7.378222 1.378668 6.862484 6.559774 19 C 8.260733 10.412964 6.486681 1.163207 9.126260 20 C 5.642884 7.882520 2.462903 5.393134 6.868960 21 C 6.554727 8.806541 3.732654 4.832391 7.735552 22 C 7.280025 9.531820 4.877854 3.510297 8.354272 23 C 7.206602 9.422260 5.089872 2.592218 8.190302 24 C 6.385039 8.561763 4.252119 3.510859 7.372476 25 C 5.551921 7.754355 2.871216 4.833520 6.671807 26 C 4.023901 4.382675 4.427093 11.345555 4.659747 27 C 4.398058 4.502546 5.182017 11.509320 4.788065 28 C 5.483844 5.080344 6.531503 12.822276 5.635611 29 C 6.176451 5.530722 7.208145 13.915483 6.306659 30 C 5.916746 5.429097 6.690576 13.790396 6.209214 31 C 4.909435 4.874145 5.366030 12.572105 5.435008 32 H 2.101052 2.151162 6.370087 9.682598 1.081941 33 H 3.232416 2.149299 6.169752 12.299370 3.147101 34 H 3.261644 5.056528 1.907529 8.163360 4.409268 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908179 8.932332 3.350784 7.717404 8.207322 37 H 6.921428 9.124458 4.073538 5.635896 8.124759 38 H 8.109776 10.340638 5.835954 3.493171 9.151509 39 H 6.645567 8.712944 4.891966 3.494528 7.514865 40 H 5.142526 7.241866 2.525473 5.647407 6.240740 41 H 4.189395 4.576464 4.923847 10.699616 4.596006 42 H 7.124362 6.257622 8.281162 14.916467 7.132386 43 H 6.713661 6.094983 7.452701 14.704882 6.976479 44 H 3.262708 3.955245 4.086050 10.978986 4.118073 45 H 2.525014 4.187243 2.767007 9.223774 3.752451 46 H 5.647714 6.984996 2.990156 9.638247 6.683350 47 H 6.642693 7.932484 3.470410 10.546362 7.752713 48 H 6.086788 6.954805 4.179245 11.326960 6.993730 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392792 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901006 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969525 2.522588 1.504339 2.481252 17 C 7.214481 4.789552 4.817744 3.915583 4.672559 18 C 6.680886 4.387782 4.270166 3.670775 4.346705 19 C 10.393950 8.972061 8.928115 8.919971 9.263381 20 C 7.399993 5.369001 5.282846 4.933550 5.478300 21 C 8.386604 6.411861 6.528364 6.146310 6.769079 22 C 9.268702 7.491990 7.594962 7.344611 7.885201 23 C 9.275063 7.683405 7.629075 7.543387 7.934273 24 C 8.392754 6.839704 6.597977 6.599052 6.872930 25 C 7.414299 5.641202 5.342756 5.237077 5.562500 26 C 3.319165 2.518453 1.525002 2.538019 2.997950 27 C 3.751912 3.587975 2.534604 3.622778 3.664329 28 C 4.416140 4.729767 3.809702 4.770121 4.655325 29 C 4.715272 5.090069 4.354538 5.125933 5.093481 30 C 4.372317 4.400176 3.851719 4.424445 4.634197 31 C 3.676387 3.114031 2.564716 3.127938 3.614974 32 H 3.132195 4.460723 5.220260 6.637591 7.643309 33 H 1.081055 2.858750 3.601249 4.874324 5.925286 34 H 4.413564 2.665745 1.923670 2.470586 3.066010 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131654 5.747475 5.877038 4.951741 5.671682 37 H 8.625492 6.564874 6.820691 6.312891 7.046802 38 H 10.103811 8.352743 8.556514 8.275330 8.863588 39 H 8.645613 7.296884 6.939122 7.074753 7.214808 40 H 6.868876 5.155149 4.627119 4.613646 4.791226 41 H 4.046724 3.828657 2.726203 3.862673 3.817611 42 H 5.547968 6.138368 5.438428 6.176510 6.056796 43 H 5.013802 5.081043 4.701132 5.099703 5.346587 44 H 2.717326 1.091099 2.189647 2.811381 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178949 46 H 6.091057 4.227280 2.788534 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882899 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597312 2.535712 1.469441 4.229928 0.000000 21 C 4.722663 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452352 2.424894 23 C 6.327708 5.206821 4.270279 1.429011 2.800917 24 C 5.545463 4.944573 3.764667 2.452433 2.425319 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290604 6.763101 27 C 4.872064 7.236187 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853927 8.745429 29 C 6.579276 8.992558 8.553448 12.907455 9.546681 30 C 5.875429 8.224400 7.967951 12.731052 9.097488 31 C 4.534315 6.862764 6.616149 11.491817 7.770045 32 H 6.777148 7.955815 7.073291 8.927413 7.172795 33 H 5.731591 7.623502 7.225558 11.306803 8.092716 34 H 2.423632 4.173432 3.158319 7.100100 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829012 2.741460 2.729869 4.583061 2.163391 38 H 6.866423 5.069180 4.648109 2.675454 3.408064 39 H 6.187453 5.883539 4.634031 2.675956 3.408612 40 H 3.784444 4.035253 2.687818 4.592467 2.152602 41 H 4.888079 7.130898 6.269364 9.753095 6.897772 42 H 7.643366 10.059191 9.629701 13.924449 10.616715 43 H 6.521784 8.787390 8.671918 13.627368 9.876296 44 H 3.380022 5.139817 5.009007 9.885451 6.130856 45 H 2.556540 3.927148 3.540183 8.132904 4.485790 46 H 2.766994 4.796208 4.187644 8.573816 5.083992 47 H 2.690437 4.482119 4.395359 9.435811 5.582033 48 H 3.436360 5.706863 5.403216 10.241549 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036465 9.077443 9.031274 7.922575 6.712401 27 C 8.698268 9.605492 9.359303 8.137017 7.052986 28 C 10.081520 10.988720 10.717731 9.473265 8.413859 29 C 10.846818 11.853696 11.708772 10.518615 9.377776 30 C 10.332341 11.439370 11.457456 10.361852 9.131785 31 C 8.978974 10.110002 10.189889 9.146959 7.885061 32 H 7.948443 8.400358 8.132944 7.369591 6.859104 33 H 9.105660 10.072772 10.137531 9.239088 8.180542 34 H 5.103330 5.998932 5.846432 4.729982 3.535837 35 H 6.804413 8.074362 8.403206 7.546284 6.171292 36 H 2.932196 4.252799 5.275702 5.288969 4.291935 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875421 3.411257 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247781 9.040376 8.663090 7.389038 6.406332 42 H 11.923888 12.919664 12.745668 11.534806 10.415959 43 H 11.065104 12.224331 12.325167 11.275118 10.012335 44 H 7.095333 8.254071 8.567404 7.791208 6.554838 45 H 5.426122 6.526789 6.825764 6.107365 4.917505 46 H 6.440754 7.428331 7.307558 6.150627 4.920059 47 H 6.779497 7.936267 8.091759 7.127042 5.814694 48 H 7.831982 8.935015 8.935032 7.822225 6.540010 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627969 5.616666 6.436673 7.198430 7.207978 33 H 3.174177 3.707462 4.121337 4.109452 3.623713 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600774 10.033371 9.220644 37 H 8.340734 9.143955 10.514573 11.166444 10.527478 38 H 10.055759 10.629474 12.015066 12.850776 12.390340 39 H 8.144758 8.174175 9.455715 10.593246 10.578480 40 H 5.893521 6.117452 7.455325 8.467927 8.313862 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995529 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324188 3.653436 4.731991 5.436516 5.219840 47 H 4.007345 4.726430 5.637064 5.957006 5.402466 48 H 2.666408 3.192196 3.926365 4.232196 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472040 0.000000 33 H 3.117173 4.163172 0.000000 34 H 4.434974 5.040324 4.990457 0.000000 35 H 2.835357 7.123707 4.775676 3.474753 0.000000 36 H 7.860920 8.760490 8.544677 5.216188 5.207827 37 H 9.150390 8.403781 9.278441 5.631669 6.818140 38 H 11.044740 9.155391 10.910883 7.022411 8.942667 39 H 9.441243 7.423599 9.517862 5.019228 8.084090 40 H 7.126874 6.494834 7.597427 2.752264 5.630492 41 H 3.369651 5.280822 4.269648 3.172574 4.523807 42 H 3.390748 7.979683 4.876536 6.933496 6.066636 43 H 2.136503 7.996102 4.120423 6.556915 4.579106 44 H 2.813042 5.156232 2.674039 3.644859 2.556623 45 H 4.109389 4.602900 3.785350 2.558478 3.022907 46 H 4.246923 7.426668 6.270261 2.646013 3.063027 47 H 4.426128 8.601576 6.839904 3.874279 2.512201 48 H 3.062288 7.887487 5.749389 3.741837 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312236 0.000000 38 H 4.712224 2.456521 0.000000 39 H 6.302904 4.960175 4.306913 0.000000 40 H 4.764137 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804187 10.086083 7.324589 5.426037 42 H 11.096122 12.249495 13.922125 11.567826 9.485768 43 H 9.734634 11.177281 13.144212 11.543760 9.235817 44 H 6.030726 7.107268 9.061351 8.306337 6.113539 45 H 4.832532 5.528665 7.345066 6.678602 4.606696 46 H 5.807129 6.876378 8.453262 6.377316 4.041498 47 H 5.372229 6.965044 8.864996 7.545707 5.158362 48 H 6.703009 8.111960 9.924059 8.087232 5.702664 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538488 0.000000 45 H 4.566542 7.201887 6.089709 1.771813 0.000000 46 H 3.494523 6.390638 6.054389 4.766711 4.410452 47 H 4.896114 6.870054 5.981434 4.905118 4.824664 48 H 3.557314 5.128277 4.538819 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693055430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000020 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 3309. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3002 887. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2799 368. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000033 0.000000712 0.000000319 2 9 0.000000349 0.000001089 0.000000665 3 9 -0.000000422 0.000000339 -0.000000117 4 8 -0.000000138 -0.000000062 -0.000000029 5 7 0.000000764 -0.000000134 0.000000486 6 7 0.000000633 -0.000000567 0.000000065 7 7 0.000001132 -0.000000442 0.000000411 8 7 -0.000000143 0.000000044 -0.000000061 9 7 -0.000000367 -0.000002077 -0.000001103 10 6 0.000000943 -0.000000781 0.000000284 11 6 0.000000795 -0.000000267 0.000000407 12 6 0.000000525 0.000000272 0.000000386 13 6 -0.000000002 0.000000285 0.000000163 14 6 -0.000000169 0.000000654 0.000000151 15 6 -0.000000669 0.000000826 -0.000000041 16 6 -0.000000222 0.000000469 0.000000144 17 6 -0.000000027 0.000000262 0.000000103 18 6 -0.000000119 -0.000000044 -0.000000153 19 6 -0.000000548 -0.000001601 -0.000001121 20 6 -0.000000196 -0.000000477 -0.000000388 21 6 -0.000000027 -0.000000680 -0.000000240 22 6 -0.000000054 -0.000001086 -0.000000518 23 6 -0.000000229 -0.000001334 -0.000000747 24 6 -0.000000438 -0.000001144 -0.000000645 25 6 -0.000000382 -0.000000718 -0.000000550 26 6 -0.000000025 0.000000536 0.000000183 27 6 -0.000000222 0.000000342 0.000000042 28 6 -0.000000265 0.000000553 0.000000054 29 6 -0.000000103 0.000000894 0.000000330 30 6 0.000000063 0.000001098 0.000000568 31 6 0.000000112 0.000000906 0.000000457 32 1 0.000001033 -0.000001123 0.000000132 33 1 0.000000925 0.000000207 0.000000622 34 1 -0.000000159 -0.000000113 -0.000000190 35 1 -0.000000020 0.000000932 0.000000392 36 1 -0.000000015 0.000000276 0.000000123 37 1 0.000000111 -0.000000490 -0.000000121 38 1 -0.000000000 -0.000001185 -0.000000527 39 1 -0.000000628 -0.000001298 -0.000000953 40 1 -0.000000493 -0.000000599 -0.000000564 41 1 -0.000000339 0.000000058 -0.000000172 42 1 -0.000000148 0.000001052 0.000000360 43 1 0.000000208 0.000001390 0.000000719 44 1 0.000000642 0.000000448 0.000000618 45 1 0.000000526 0.000000034 0.000000299 46 1 -0.000000778 0.000000533 -0.000000235 47 1 -0.000000771 0.000001033 -0.000000024 48 1 -0.000000678 0.000000977 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000605 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 0.000000036 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= -9.09D-12 DEPred=-1.22D-11 R= 7.45D-01 Trust test= 7.45D-01 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 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 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.63338603D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 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2.09545 A59 2.09359 0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 0.00000 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0.01324 -0.00000 0.00000 0.00000 0.00000 0.01324 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-1.155941D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979386 6.699118 2 9 0 -1.993588 10.817062 2.790058 3 9 0 2.391072 9.345639 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110960 11.214344 5.090830 6 7 0 2.125212 10.941048 5.939623 7 7 0 2.681800 12.650504 4.565857 8 7 0 -0.489285 7.380114 6.492279 9 7 0 3.766241 4.199940 11.972470 10 6 0 3.039719 11.827058 5.584922 11 6 0 1.460333 12.231167 4.281558 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277651 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681995 11.262305 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110552 6.363032 10.063671 22 6 0 0.820047 5.787207 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265950 5.345822 9.012366 25 6 0 1.325537 5.921054 8.171990 26 6 0 0.071671 9.646019 2.730611 27 6 0 1.188203 9.284994 1.974452 28 6 0 1.302793 9.709722 0.659449 29 6 0 0.338849 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883995 6.085717 33 1 0 0.802745 12.631563 3.522651 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979286 4.143888 36 1 0 -2.733835 7.069993 8.960795 37 1 0 -1.020647 6.776445 10.485649 38 1 0 0.630872 5.739956 11.979858 39 1 0 3.190929 4.948814 8.607959 40 1 0 1.514055 5.969915 7.105433 41 1 0 1.960916 8.672303 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566286 11.471870 0.357104 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489829 6.497034 3.635493 47 1 0 -2.264918 6.519244 3.637494 48 1 0 -1.371370 7.427252 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927242 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795711 0.000000 5 N 5.446912 3.884533 5.610138 2.852276 0.000000 6 N 5.938295 5.186486 6.196150 3.086756 1.350499 7 N 7.632945 5.326746 5.677699 4.515291 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349247 12.699552 13.141905 9.011521 10.178868 10 C 7.218611 5.845128 6.183616 4.073984 2.083184 11 C 6.596211 4.019183 5.280448 3.826615 1.345701 12 C 4.088699 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848501 15 C 3.715551 3.808705 5.597530 2.963482 5.059244 16 C 1.737249 4.233738 7.162075 2.932752 4.268475 17 C 1.714649 6.346261 9.526209 4.977269 5.927365 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242483 7.976887 9.179127 20 C 3.982879 7.642662 9.472170 4.749097 6.060088 21 C 4.699297 8.734394 10.829250 6.071742 7.053827 22 C 6.073851 9.959736 11.624699 6.958691 7.964597 23 C 6.764699 10.225749 11.204477 6.763508 8.011892 24 C 6.297188 9.316397 9.899009 5.607050 7.152063 25 C 4.981853 7.997042 8.962584 4.469170 6.128501 26 C 5.267918 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611307 1.354449 4.068829 3.688062 3.682873 32 H 8.006217 6.920110 6.824063 4.796505 3.125377 33 H 6.777328 3.413002 5.101441 4.320112 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746160 11.360711 6.574324 7.303614 38 H 6.770153 10.822071 12.673485 7.979725 8.812385 39 H 7.122453 9.755179 9.735939 5.795225 7.480197 40 H 4.926382 7.377049 7.952750 3.622188 5.632508 41 H 6.561039 4.513746 2.589579 2.251079 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150927 2.316399 6.159082 3.361913 2.072229 45 H 3.497180 3.845946 6.772779 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463572 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452109 6.445456 0.000000 9 N 9.194061 11.289197 7.632529 0.000000 10 C 1.321798 1.358184 5.749128 9.975045 0.000000 11 C 2.203554 1.322366 5.676356 11.356405 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298086 4.422531 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733514 15 C 5.743590 6.945539 3.172206 10.364954 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038064 8.044177 2.306733 7.760541 7.353777 18 C 5.252272 7.378216 1.378668 6.862484 6.559763 19 C 8.260711 10.412933 6.486681 1.163207 9.126227 20 C 5.642871 7.882507 2.462903 5.393135 6.868942 21 C 6.554742 8.806560 3.732658 4.832391 7.735565 22 C 7.280034 9.531830 4.877856 3.510297 8.354278 23 C 7.206583 9.422234 5.089873 2.592218 8.190273 24 C 6.384991 8.561703 4.252117 3.510859 7.372415 25 C 5.551872 7.754299 2.871213 4.833520 6.671748 26 C 4.023915 4.382674 4.427092 11.345554 4.659757 27 C 4.398076 4.502540 5.182016 11.509318 4.788078 28 C 5.483865 5.080343 6.531502 12.822274 5.635629 29 C 6.176471 5.530729 7.208145 13.915481 6.306679 30 C 5.916762 5.429109 6.690577 13.790394 6.209232 31 C 4.909447 4.874154 5.366030 12.572103 5.435022 32 H 2.101052 2.151162 6.370070 9.682554 1.081941 33 H 3.232416 2.149299 6.169745 12.299351 3.147101 34 H 3.261639 5.056509 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908175 8.932340 3.350784 7.717407 8.207320 37 H 6.921467 9.124507 4.073545 5.635895 8.124801 38 H 8.109800 10.340668 5.835957 3.493170 9.151533 39 H 6.645497 8.712855 4.891962 3.494528 7.514776 40 H 5.142449 7.241778 2.525467 5.647407 6.240651 41 H 4.189414 4.576451 4.923846 10.699614 4.596015 42 H 7.124382 6.257630 8.281162 14.916465 7.132408 43 H 6.713676 6.094999 7.452702 14.704881 6.976498 44 H 3.262706 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752448 46 H 5.647718 6.984985 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470413 10.546368 7.752711 48 H 6.086796 6.954802 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789562 4.817748 3.915583 4.672554 18 C 6.680886 4.387788 4.270168 3.670775 4.346705 19 C 10.393929 8.972060 8.928114 8.919972 9.263386 20 C 7.399987 5.369005 5.282848 4.933551 5.478302 21 C 8.386627 6.411886 6.528377 6.146314 6.769076 22 C 9.268717 7.492010 7.594973 7.344614 7.885200 23 C 9.275046 7.683406 7.629075 7.543388 7.934278 24 C 8.392708 6.839685 6.597965 6.599050 6.872939 25 C 7.414254 5.641181 5.342743 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751896 3.587976 2.534604 3.622778 3.664327 28 C 4.416127 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874321 5.925275 34 H 4.413546 2.665743 1.923669 2.470586 3.066013 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747486 5.877041 4.951741 5.671676 37 H 8.625544 6.564918 6.820716 6.312899 7.046796 38 H 10.103844 8.352774 8.556531 8.275335 8.863584 39 H 8.645540 7.296850 6.939100 7.074749 7.214821 40 H 6.868801 5.155107 4.627091 4.613641 4.791242 41 H 4.046703 3.828658 2.726203 3.862672 3.817609 42 H 5.547964 6.138367 5.438428 6.176510 6.056794 43 H 5.013810 5.081043 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732847 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764667 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236187 6.550398 10.519815 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907454 9.546682 30 C 5.875430 8.224403 7.967953 12.731051 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955806 7.073275 8.927372 7.172772 33 H 5.731593 7.623520 7.225563 11.306786 8.092713 34 H 2.423631 4.173432 3.158319 7.100099 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616715 43 H 6.521786 8.787394 8.671920 13.627367 9.876298 44 H 3.380031 5.139834 5.009018 9.885453 6.130865 45 H 2.556541 3.927158 3.540190 8.132906 4.485796 46 H 2.766994 4.796204 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435817 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036478 9.077453 9.031273 7.922563 6.712388 27 C 8.698280 9.605502 9.359302 8.137004 7.052973 28 C 10.081531 10.988729 10.717730 9.473253 8.413846 29 C 10.846829 11.853706 11.708772 10.518604 9.377764 30 C 10.332353 11.439381 11.457456 10.361841 9.131773 31 C 8.978987 10.110012 10.189889 9.146948 7.885050 32 H 7.948451 8.400357 8.132907 7.369520 6.859038 33 H 9.105687 10.072791 10.137518 9.239046 8.180502 34 H 5.103341 5.998941 5.846432 4.729970 3.535822 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932191 4.252797 5.275705 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663089 7.389025 6.406318 42 H 11.923899 12.919674 12.745667 11.534794 10.415947 43 H 11.065117 12.224342 12.325167 11.275108 10.012324 44 H 7.095362 8.254095 8.567408 7.791193 6.554823 45 H 5.426150 6.526812 6.825768 6.107349 4.917485 46 H 6.440751 7.428331 7.307564 6.150640 4.920072 47 H 6.779487 7.936261 8.091763 7.127057 5.814710 48 H 7.831980 8.935015 8.935037 7.822234 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627983 5.616685 6.436699 7.198456 7.208000 33 H 3.174157 3.707428 4.121302 4.109428 3.623703 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220647 37 H 8.340757 9.143976 10.514595 11.166466 10.527501 38 H 10.055776 10.629490 12.015082 12.850792 12.390357 39 H 8.144737 8.174153 9.455692 10.593224 10.578460 40 H 5.893495 6.117425 7.455300 8.467903 8.313840 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995525 4.059895 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653433 4.731987 5.436512 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163173 0.000000 34 H 4.434974 5.040314 4.990437 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760481 8.544699 5.216189 5.207826 37 H 9.150414 8.403818 9.278497 5.631688 6.818149 38 H 11.044757 9.155411 10.910919 7.022425 8.942672 39 H 9.441223 7.423499 9.517795 5.019207 8.084084 40 H 7.126851 6.494738 7.597358 2.752230 5.630486 41 H 3.369651 5.280838 4.269610 3.172575 4.523807 42 H 3.390748 7.979712 4.876513 6.933496 6.066637 43 H 2.136503 7.996124 4.120423 6.556915 4.579108 44 H 2.813039 5.156231 2.674049 3.644859 2.556626 45 H 4.109387 4.602896 3.785355 2.558479 3.022901 46 H 4.246920 7.426668 6.270242 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749374 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312220 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302913 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804207 10.086098 7.324565 5.426008 42 H 11.096124 12.249516 13.922141 11.567805 9.485746 43 H 9.734638 11.177305 13.144229 11.543741 9.235797 44 H 6.030744 7.107317 9.061385 8.306308 6.113505 45 H 4.832543 5.528713 7.345100 6.678571 4.606656 46 H 5.807123 6.876371 8.453258 6.377334 4.041520 47 H 5.372219 6.965026 8.864983 7.545730 5.158391 48 H 6.703003 8.111956 9.924057 8.087244 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390634 6.054385 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824663 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695166363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000020 -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 3.22D-15 for 2744. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2962 2802. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2744. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2461 1408. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000027 0.000000700 0.000000308 2 9 0.000000273 0.000001110 0.000000678 3 9 -0.000000470 0.000000362 -0.000000097 4 8 -0.000000138 -0.000000030 -0.000000196 5 7 0.000000547 -0.000000127 0.000000140 6 7 0.000000957 -0.000000673 0.000000458 7 7 0.000000826 -0.000000673 0.000000436 8 7 -0.000000180 0.000000058 -0.000000146 9 7 -0.000000408 -0.000002059 -0.000001133 10 6 0.000000941 -0.000000671 0.000000072 11 6 0.000001163 0.000000167 0.000000522 12 6 0.000000396 0.000000026 0.000000352 13 6 0.000000065 0.000000330 0.000000170 14 6 -0.000000183 0.000000644 0.000000210 15 6 -0.000000607 0.000000802 -0.000000011 16 6 -0.000000157 0.000000471 0.000000028 17 6 -0.000000050 0.000000286 0.000000069 18 6 -0.000000205 -0.000000080 0.000000044 19 6 -0.000000422 -0.000001678 -0.000001027 20 6 -0.000000180 -0.000000482 -0.000000273 21 6 -0.000000036 -0.000000633 -0.000000331 22 6 -0.000000023 -0.000001068 -0.000000560 23 6 -0.000000320 -0.000001299 -0.000000695 24 6 -0.000000478 -0.000001148 -0.000000740 25 6 -0.000000371 -0.000000769 -0.000000545 26 6 -0.000000010 0.000000529 0.000000274 27 6 -0.000000168 0.000000342 -0.000000022 28 6 -0.000000249 0.000000529 0.000000090 29 6 -0.000000108 0.000000911 0.000000346 30 6 0.000000120 0.000001091 0.000000473 31 6 0.000000110 0.000000934 0.000000460 32 1 0.000000971 -0.000001149 0.000000105 33 1 0.000000901 0.000000157 0.000000672 34 1 -0.000000179 -0.000000158 -0.000000121 35 1 -0.000000043 0.000000934 0.000000383 36 1 0.000000059 0.000000264 0.000000130 37 1 0.000000128 -0.000000432 -0.000000137 38 1 0.000000025 -0.000001156 -0.000000511 39 1 -0.000000633 -0.000001343 -0.000000948 40 1 -0.000000534 -0.000000612 -0.000000603 41 1 -0.000000318 0.000000051 -0.000000167 42 1 -0.000000147 0.000001039 0.000000382 43 1 0.000000199 0.000001382 0.000000737 44 1 0.000000634 0.000000488 0.000000550 45 1 0.000000532 0.000000058 0.000000406 46 1 -0.000000793 0.000000538 -0.000000244 47 1 -0.000000788 0.000001033 -0.000000015 48 1 -0.000000677 0.000001002 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 RMS 0.000000608 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 0.000000046 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= 4.55D-13 DEPred=-1.16D-11 R=-3.93D-02 Trust test=-3.93D-02 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 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 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-3.76564601D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 -0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 -0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11215 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 -0.00000 0.00000 0.00000 0.00000 2.14388 A41 2.15705 0.00000 0.00000 -0.00000 -0.00000 2.15705 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 0.00000 -0.00000 -0.00000 2.24930 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11524 -0.00000 0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07542 0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09904 -0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 -0.00000 0.00000 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2.11967 -0.00000 0.00000 0.00000 0.00000 2.11967 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11911 0.00000 0.00000 0.00000 0.00000 2.11911 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08132 A81 2.08307 0.00000 0.00000 0.00000 0.00000 2.08307 A82 2.05228 -0.00000 0.00000 -0.00000 -0.00000 2.05228 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14198 0.00000 0.00000 0.00000 0.00000 3.14198 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11675 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11245 -0.00000 0.00000 0.00000 0.00000 -3.11245 D5 1.28153 -0.00000 0.00000 0.00000 0.00000 1.28153 D6 -0.82131 0.00000 0.00000 0.00000 0.00000 -0.82131 D7 -2.92051 -0.00000 0.00000 0.00000 0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11642 -0.00000 0.00000 0.00000 0.00000 3.11642 D10 -0.00228 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00081 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000029 0.000004 NO Predicted change in Energy=-1.566575D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965468 7.979392 6.699118 2 9 0 -1.993586 10.817055 2.790058 3 9 0 2.391085 9.345651 -0.041696 4 8 0 1.083798 8.428310 4.480286 5 7 0 1.110950 11.214351 5.090828 6 7 0 2.125217 10.941054 5.939603 7 7 0 2.681765 12.650539 4.565857 8 7 0 -0.489283 7.380105 6.492276 9 7 0 3.766230 4.199918 11.972468 10 6 0 3.039708 11.827080 5.584904 11 6 0 1.460300 12.231192 4.281569 12 6 0 -0.109733 10.439014 5.114067 13 6 0 -0.053225 9.196318 4.182439 14 6 0 -1.352497 8.344415 4.379582 15 6 0 -1.369600 7.119271 3.455852 16 6 0 -1.475247 7.895609 5.810156 17 6 0 -2.183635 7.277659 8.054229 18 6 0 -0.864001 7.030442 7.772138 19 6 0 2.981159 4.681977 11.262304 20 6 0 0.123673 6.433769 8.681939 21 6 0 -0.110531 6.363073 10.063676 22 6 0 0.820065 5.787243 10.912893 23 6 0 2.016350 5.273837 10.389998 24 6 0 2.265925 5.345767 9.012359 25 6 0 1.325515 5.921004 8.171983 26 6 0 0.071676 9.646019 2.730613 27 6 0 1.188212 9.284999 1.974457 28 6 0 1.302803 9.709729 0.659454 29 6 0 0.338858 10.493385 0.044096 30 6 0 -0.779687 10.860659 0.785681 31 6 0 -0.892152 10.436132 2.099933 32 1 0 3.997085 11.884021 6.085686 33 1 0 0.802695 12.631593 3.522678 34 1 0 0.898811 7.980881 5.329979 35 1 0 -2.210898 8.979276 4.143882 36 1 0 -2.733829 7.070004 8.960799 37 1 0 -1.020608 6.776525 10.485657 38 1 0 0.630906 5.740026 11.979868 39 1 0 3.190885 4.948722 8.607948 40 1 0 1.514016 5.969833 7.105422 41 1 0 1.960926 8.672310 2.421533 42 1 0 0.461938 10.806432 -0.986568 43 1 0 -1.566282 11.471867 0.357106 44 1 0 -0.941657 11.087912 4.835978 45 1 0 -0.251920 10.115134 6.146432 46 1 0 -0.489816 6.497028 3.635495 47 1 0 -2.264905 6.519234 3.637489 48 1 0 -1.371354 7.427244 2.407450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927235 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795710 0.000000 5 N 5.446902 3.884524 5.610133 2.852284 0.000000 6 N 5.938298 5.186478 6.196123 3.086752 1.350499 7 N 7.632933 5.326729 5.677705 4.515312 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384774 9 N 9.349246 12.699553 13.141908 9.011523 10.178888 10 C 7.218610 5.845115 6.183594 4.073991 2.083184 11 C 6.596194 4.019168 5.280467 3.826637 1.345701 12 C 4.088686 3.015433 5.833647 2.422628 1.446290 13 C 4.036799 2.886264 4.882650 1.404054 2.500587 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715559 3.808707 5.597532 2.963479 5.059245 16 C 1.737249 4.233736 7.162075 2.932752 4.268477 17 C 1.714649 6.346255 9.526209 4.977267 5.927359 18 C 2.543234 6.358894 8.775636 4.072376 5.347425 19 C 8.188894 11.583014 12.242486 7.976889 9.179145 20 C 3.982879 7.642660 9.472171 4.749097 6.060095 21 C 4.699298 8.734379 10.829239 6.071728 7.053803 22 C 6.073852 9.959724 11.624689 6.958680 7.964581 23 C 6.764698 10.225749 11.204479 6.763509 8.011907 24 C 6.297185 9.316408 9.899023 5.607066 7.152109 25 C 4.981850 7.997054 8.962599 4.469188 6.128547 26 C 5.267915 2.374904 3.627062 2.359779 3.018339 27 C 6.424959 3.624395 2.348501 2.650282 3.666080 28 C 7.595377 4.078214 1.344813 4.035932 4.683778 29 C 7.843982 3.617370 2.352932 4.949672 5.156106 30 C 6.931672 2.343710 3.610207 4.799895 4.715283 31 C 5.611302 1.354449 4.068829 3.688062 3.682865 32 H 8.006222 6.920096 6.824029 4.796508 3.125377 33 H 6.777301 3.412985 5.101486 4.320141 2.136046 34 H 4.099658 4.781322 5.739719 0.977953 3.249234 35 H 2.845765 2.292923 6.231496 3.357343 4.114236 36 H 2.448641 7.257161 10.606047 6.041048 6.850883 37 H 4.423488 8.746132 11.360688 6.574299 7.303562 38 H 6.770155 10.822052 12.673467 7.979707 8.812352 39 H 7.122450 9.755200 9.735965 5.795253 7.480266 40 H 4.926377 7.377073 7.952779 3.622228 5.632585 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994052 6.125550 43 H 7.374024 2.555508 4.510054 5.769469 5.444448 44 H 4.150903 2.316400 6.159087 3.361913 2.072228 45 H 3.497170 3.845951 6.772777 2.721315 2.044503 46 H 4.208568 4.651744 5.471378 2.630548 5.189757 47 H 3.463585 4.388966 6.572920 3.945718 5.962609 48 H 4.611343 3.467620 4.882064 3.365494 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452124 6.445473 0.000000 9 N 9.194090 11.289240 7.632528 0.000000 10 C 1.321798 1.358184 5.749147 9.975090 0.000000 11 C 2.203554 1.322365 5.676367 11.356435 2.087228 12 C 2.434863 3.603310 3.376454 10.049232 3.473816 13 C 3.298081 4.422537 2.970542 10.011833 4.295818 14 C 4.612016 5.903615 2.477601 10.051375 5.733517 15 C 5.743587 6.945546 3.172202 10.364947 6.792520 16 C 4.717502 6.437266 1.305051 8.894116 5.990995 17 C 6.038071 8.044172 2.306734 7.760539 7.353783 18 C 5.252285 7.378225 1.378668 6.862483 6.559778 19 C 8.260739 10.412973 6.486680 1.163207 9.126269 20 C 5.642889 7.882525 2.462903 5.393134 6.868966 21 C 6.554728 8.806541 3.732654 4.832391 7.735554 22 C 7.280027 9.531822 4.877853 3.510297 8.354275 23 C 7.206609 9.422268 5.089872 2.592218 8.190311 24 C 6.385050 8.561776 4.252119 3.510859 7.372490 25 C 5.551932 7.754367 2.871216 4.833519 6.671820 26 C 4.023899 4.382674 4.427093 11.345555 4.659744 27 C 4.398054 4.502546 5.182017 11.509320 4.788063 28 C 5.483840 5.080343 6.531503 12.822276 5.635607 29 C 6.176447 5.530719 7.208145 13.915483 6.306654 30 C 5.916742 5.429093 6.690576 13.790396 6.209210 31 C 4.909432 4.874142 5.366030 12.572105 5.435005 32 H 2.101052 2.151162 6.370093 9.682610 1.081941 33 H 3.232417 2.149299 6.169753 12.299376 3.147101 34 H 3.261646 5.056532 1.907530 8.163359 4.409272 35 H 5.086755 6.131427 3.322087 10.947835 6.144542 36 H 6.908181 8.932331 3.350784 7.717403 8.207324 37 H 6.921424 9.124453 4.073537 5.635896 8.124756 38 H 8.109775 10.340637 5.835953 3.493170 9.151509 39 H 6.645582 8.712962 4.891966 3.494528 7.514883 40 H 5.142541 7.241882 2.525474 5.647407 6.240757 41 H 4.189393 4.576466 4.923848 10.699616 4.596005 42 H 7.124357 6.257618 8.281162 14.916467 7.132381 43 H 6.713658 6.094978 7.452701 14.704882 6.976474 44 H 3.262709 3.955244 4.086049 10.978986 4.118073 45 H 2.525015 4.187243 2.767008 9.223774 3.752451 46 H 5.647714 6.984998 2.990154 9.638245 6.683352 47 H 6.642694 7.932485 3.470409 10.546359 7.752714 48 H 6.086787 6.954805 4.179244 11.326958 6.993729 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392794 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901007 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969524 2.522588 1.504339 2.481252 17 C 7.214480 4.789550 4.817744 3.915583 4.672560 18 C 6.680887 4.387781 4.270166 3.670775 4.346705 19 C 10.393956 8.972062 8.928115 8.919970 9.263379 20 C 7.399996 5.369001 5.282846 4.933550 5.478299 21 C 8.386602 6.411858 6.528362 6.146309 6.769079 22 C 9.268702 7.491987 7.594961 7.344610 7.885201 23 C 9.275068 7.683406 7.629075 7.543386 7.934272 24 C 8.392764 6.839708 6.597979 6.599052 6.872928 25 C 7.414308 5.641206 5.342758 5.237077 5.562498 26 C 3.319166 2.518453 1.525002 2.538019 2.997950 27 C 3.751913 3.587975 2.534604 3.622779 3.664329 28 C 4.416141 4.729767 3.809702 4.770121 4.655325 29 C 4.715272 5.090069 4.354538 5.125933 5.093481 30 C 4.372314 4.400176 3.851719 4.424445 4.634198 31 C 3.676385 3.114031 2.564716 3.127938 3.614974 32 H 3.132195 4.460723 5.220260 6.637592 7.643310 33 H 1.081055 2.858750 3.601250 4.874324 5.925287 34 H 4.413567 2.665745 1.923670 2.470586 3.066009 35 H 4.906283 2.736236 2.168904 1.093369 2.154248 36 H 8.131652 5.747473 5.877037 4.951741 5.671683 37 H 8.625486 6.564868 6.820688 6.312890 7.046803 38 H 10.103808 8.352739 8.556511 8.275329 8.863588 39 H 8.645627 7.296890 6.939125 7.074753 7.214805 40 H 6.868890 5.155156 4.627124 4.613647 4.791222 41 H 4.046727 3.828657 2.726203 3.862673 3.817611 42 H 5.547967 6.138367 5.438428 6.176510 6.056797 43 H 5.013799 5.081043 4.701132 5.099703 5.346588 44 H 2.717325 1.091099 2.189646 2.811380 4.223505 45 H 3.299563 1.091280 2.177377 2.732850 4.178950 46 H 6.091059 4.227279 2.788534 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882900 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433011 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597312 2.535712 1.469441 4.229927 0.000000 21 C 4.722663 3.028548 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452351 2.424894 23 C 6.327708 5.206821 4.270278 1.429010 2.800917 24 C 5.545464 4.944572 3.764667 2.452432 2.425318 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247915 5.756189 10.290604 6.763101 27 C 4.872064 7.236186 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853927 8.745429 29 C 6.579276 8.992558 8.553448 12.907455 9.546681 30 C 5.875429 8.224400 7.967951 12.731052 9.097488 31 C 4.534314 6.862763 6.616149 11.491817 7.770045 32 H 6.777150 7.955818 7.073296 8.927425 7.172803 33 H 5.731590 7.623499 7.225558 11.306808 8.092717 34 H 2.423632 4.173431 3.158319 7.100100 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607623 2.940727 37 H 4.829012 2.741461 2.729869 4.583061 2.163391 38 H 6.866423 5.069181 4.648109 2.675454 3.408064 39 H 6.187453 5.883538 4.634031 2.675956 3.408612 40 H 3.784444 4.035253 2.687818 4.592466 2.152602 41 H 4.888080 7.130899 6.269364 9.753095 6.897772 42 H 7.643366 10.059191 9.629701 13.924449 10.616715 43 H 6.521784 8.787390 8.671918 13.627368 9.876296 44 H 3.380020 5.139813 5.009004 9.885450 6.130855 45 H 2.556540 3.927146 3.540182 8.132904 4.485790 46 H 2.766994 4.796209 4.187644 8.573814 5.083991 47 H 2.690437 4.482121 4.395359 9.435809 5.582032 48 H 3.436360 5.706864 5.403216 10.241547 6.526202 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036464 9.077441 9.031274 7.922577 6.712403 27 C 8.698267 9.605491 9.359303 8.137019 7.052988 28 C 10.081518 10.988719 10.717732 9.473267 8.413861 29 C 10.846816 11.853695 11.708772 10.518617 9.377778 30 C 10.332339 11.439369 11.457456 10.361854 9.131786 31 C 8.978972 10.110000 10.189889 9.146961 7.885063 32 H 7.948446 8.400363 8.132955 7.369607 6.859118 33 H 9.105657 10.072771 10.137535 9.239097 8.180550 34 H 5.103329 5.998931 5.846433 4.729985 3.535839 35 H 6.804412 8.074362 8.403206 7.546284 6.171292 36 H 2.932197 4.252800 5.275702 5.288969 4.291934 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875421 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247780 9.040375 8.663090 7.389040 6.406335 42 H 11.923886 12.919663 12.745668 11.534807 10.415961 43 H 11.065103 12.224330 12.325167 11.275120 10.012336 44 H 7.095329 8.254068 8.567403 7.791210 6.554840 45 H 5.426118 6.526786 6.825764 6.107368 4.917508 46 H 6.440754 7.428331 7.307556 6.150624 4.920056 47 H 6.779498 7.936268 8.091757 7.127038 5.814691 48 H 7.831982 8.935014 8.935031 7.822223 6.540008 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627966 5.616662 6.436668 7.198424 7.207973 33 H 3.174179 3.707467 4.121341 4.109454 3.623713 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766228 4.043985 5.002089 5.059844 4.106760 36 H 7.302186 8.312495 9.600774 10.033371 9.220644 37 H 8.340731 9.143952 10.514571 11.166441 10.527475 38 H 10.055756 10.629472 12.015064 12.850773 12.390338 39 H 8.144761 8.174179 9.455718 10.593249 10.578483 40 H 5.893525 6.117456 7.455329 8.467930 8.313866 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745626 3.996891 4.937646 4.995530 4.059899 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324188 3.653437 4.731992 5.436517 5.219841 47 H 4.007345 4.726430 5.637064 5.957007 5.402467 48 H 2.666408 3.192196 3.926365 4.232197 3.842986 31 32 33 34 35 31 C 0.000000 32 H 6.472036 0.000000 33 H 3.117172 4.163172 0.000000 34 H 4.434974 5.040328 4.990461 0.000000 35 H 2.835356 7.123707 4.775674 3.474753 0.000000 36 H 7.860920 8.760493 8.544673 5.216188 5.207827 37 H 9.150387 8.403779 9.278434 5.631666 6.818139 38 H 11.044737 9.155393 10.910879 7.022409 8.942666 39 H 9.441246 7.423621 9.517875 5.019231 8.084091 40 H 7.126877 6.494853 7.597439 2.752270 5.630493 41 H 3.369651 5.280819 4.269654 3.172574 4.523807 42 H 3.390748 7.979677 4.876538 6.933496 6.066636 43 H 2.136503 7.996096 4.120420 6.556915 4.579106 44 H 2.813043 5.156232 2.674037 3.644858 2.556622 45 H 4.109390 4.602901 3.785349 2.558478 3.022908 46 H 4.246924 7.426669 6.270263 2.646012 3.063027 47 H 4.426129 8.601577 6.839904 3.874278 2.512201 48 H 3.062288 7.887486 5.749390 3.741836 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312239 0.000000 38 H 4.712225 2.456521 0.000000 39 H 6.302903 4.960175 4.306913 0.000000 40 H 4.764135 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804184 10.086081 7.324592 5.426042 42 H 11.096122 12.249492 13.922122 11.567829 9.485771 43 H 9.734633 11.177278 13.144209 11.543763 9.235820 44 H 6.030721 7.107261 9.061346 8.306342 6.113544 45 H 4.832530 5.528659 7.345062 6.678606 4.606702 46 H 5.807130 6.876379 8.453262 6.377312 4.041493 47 H 5.372231 6.965047 8.864997 7.545702 5.158357 48 H 6.703010 8.111960 9.924059 8.087229 5.702661 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482150 5.995945 4.538489 0.000000 45 H 4.566542 7.201887 6.089710 1.771813 0.000000 46 H 3.494524 6.390639 6.054390 4.766711 4.410452 47 H 4.896114 6.870054 5.981434 4.905117 4.824665 48 H 3.557314 5.128278 4.538820 4.413942 4.738974 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692504021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000022 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 4.11D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3619 3373. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3054 2486. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000016 0.000000717 0.000000325 2 9 0.000000364 0.000001084 0.000000658 3 9 -0.000000410 0.000000335 -0.000000125 4 8 -0.000000138 -0.000000060 -0.000000017 5 7 0.000000773 -0.000000168 0.000000541 6 7 0.000000583 -0.000000524 -0.000000013 7 7 0.000001223 -0.000000401 0.000000421 8 7 -0.000000139 0.000000048 -0.000000065 9 7 -0.000000386 -0.000002065 -0.000001121 10 6 0.000000934 -0.000000814 0.000000315 11 6 0.000000712 -0.000000349 0.000000419 12 6 0.000000569 0.000000315 0.000000388 13 6 -0.000000005 0.000000310 0.000000164 14 6 -0.000000170 0.000000650 0.000000149 15 6 -0.000000676 0.000000826 -0.000000046 16 6 -0.000000209 0.000000444 0.000000205 17 6 -0.000000029 0.000000264 0.000000094 18 6 -0.000000103 -0.000000036 -0.000000203 19 6 -0.000000449 -0.000001660 -0.000001031 20 6 -0.000000199 -0.000000472 -0.000000405 21 6 -0.000000057 -0.000000669 -0.000000235 22 6 -0.000000119 -0.000001057 -0.000000496 23 6 -0.000000220 -0.000001340 -0.000000745 24 6 -0.000000438 -0.000001132 -0.000000717 25 6 -0.000000383 -0.000000707 -0.000000586 26 6 -0.000000028 0.000000535 0.000000160 27 6 -0.000000242 0.000000345 0.000000063 28 6 -0.000000264 0.000000552 0.000000059 29 6 -0.000000106 0.000000896 0.000000322 30 6 0.000000053 0.000001097 0.000000586 31 6 0.000000123 0.000000894 0.000000466 32 1 0.000001048 -0.000001119 0.000000139 33 1 0.000000909 0.000000228 0.000000595 34 1 -0.000000160 -0.000000114 -0.000000193 35 1 -0.000000016 0.000000930 0.000000391 36 1 -0.000000023 0.000000277 0.000000129 37 1 0.000000114 -0.000000497 -0.000000125 38 1 -0.000000007 -0.000001188 -0.000000511 39 1 -0.000000614 -0.000001299 -0.000000960 40 1 -0.000000495 -0.000000597 -0.000000546 41 1 -0.000000343 0.000000060 -0.000000173 42 1 -0.000000148 0.000001054 0.000000353 43 1 0.000000206 0.000001392 0.000000715 44 1 0.000000648 0.000000440 0.000000628 45 1 0.000000531 0.000000039 0.000000273 46 1 -0.000000778 0.000000534 -0.000000234 47 1 -0.000000770 0.000001030 -0.000000027 48 1 -0.000000678 0.000000973 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000043 Search for a local minimum. Step number 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= -3.32D-11 DEPred=-1.57D-11 R= 2.12D+00 Trust test= 2.12D+00 RLast= 9.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 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 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-3.79084924D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 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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=-1.672593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979387 6.699119 2 9 0 -1.993588 10.817063 2.790058 3 9 0 2.391072 9.345638 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110960 11.214344 5.090830 6 7 0 2.125211 10.941048 5.939624 7 7 0 2.681801 12.650503 4.565856 8 7 0 -0.489285 7.380114 6.492279 9 7 0 3.766241 4.199940 11.972469 10 6 0 3.039719 11.827057 5.584923 11 6 0 1.460335 12.231166 4.281557 12 6 0 -0.109732 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277651 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681995 11.262304 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110552 6.363030 10.063670 22 6 0 0.820047 5.787205 10.912887 23 6 0 2.016356 5.273849 10.389998 24 6 0 2.265951 5.345824 9.012366 25 6 0 1.325538 5.921055 8.171990 26 6 0 0.071670 9.646019 2.730611 27 6 0 1.188203 9.284993 1.974452 28 6 0 1.302793 9.709721 0.659448 29 6 0 0.338849 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997089 11.883995 6.085718 33 1 0 0.802747 12.631562 3.522649 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979287 4.143888 36 1 0 -2.733835 7.069994 8.960795 37 1 0 -1.020649 6.776442 10.485649 38 1 0 0.630871 5.739953 11.979858 39 1 0 3.190930 4.948817 8.607959 40 1 0 1.514056 5.969918 7.105433 41 1 0 1.960916 8.672303 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566286 11.471869 0.357104 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489830 6.497034 3.635493 47 1 0 -2.264919 6.519245 3.637495 48 1 0 -1.371370 7.427252 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927242 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795711 0.000000 5 N 5.446912 3.884533 5.610138 2.852276 0.000000 6 N 5.938295 5.186486 6.196151 3.086756 1.350499 7 N 7.632945 5.326746 5.677699 4.515291 2.192189 8 N 2.556056 5.270862 7.406259 2.760691 4.384765 9 N 9.349247 12.699551 13.141905 9.011520 10.178868 10 C 7.218611 5.845129 6.183616 4.073983 2.083185 11 C 6.596212 4.019183 5.280447 3.826614 1.345701 12 C 4.088699 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848501 15 C 3.715551 3.808705 5.597530 2.963482 5.059244 16 C 1.737248 4.233738 7.162075 2.932752 4.268475 17 C 1.714648 6.346261 9.526209 4.977268 5.927365 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242483 7.976887 9.179126 20 C 3.982879 7.642662 9.472170 4.749097 6.060088 21 C 4.699297 8.734395 10.829250 6.071742 7.053828 22 C 6.073851 9.959736 11.624699 6.958691 7.964598 23 C 6.764699 10.225750 11.204477 6.763507 8.011892 24 C 6.297188 9.316396 9.899008 5.607049 7.152062 25 C 4.981853 7.997041 8.962583 4.469169 6.128499 26 C 5.267918 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611307 1.354449 4.068829 3.688062 3.682873 32 H 8.006217 6.920111 6.824064 4.796505 3.125377 33 H 6.777328 3.413002 5.101439 4.320111 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746161 11.360711 6.574325 7.303616 38 H 6.770153 10.822072 12.673485 7.979725 8.812386 39 H 7.122453 9.755178 9.735938 5.795223 7.480194 40 H 4.926382 7.377048 7.952749 3.622186 5.632506 41 H 6.561039 4.513746 2.589579 2.251079 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150927 2.316399 6.159082 3.361913 2.072229 45 H 3.497180 3.845946 6.772779 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463572 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452109 6.445455 0.000000 9 N 9.194060 11.289196 7.632528 0.000000 10 C 1.321798 1.358184 5.749128 9.975044 0.000000 11 C 2.203554 1.322366 5.676356 11.356404 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733515 15 C 5.743590 6.945538 3.172206 10.364954 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038064 8.044177 2.306733 7.760541 7.353776 18 C 5.252271 7.378215 1.378668 6.862484 6.559762 19 C 8.260710 10.412932 6.486681 1.163207 9.126226 20 C 5.642870 7.882506 2.462903 5.393135 6.868942 21 C 6.554742 8.806561 3.732658 4.832390 7.735566 22 C 7.280034 9.531830 4.877856 3.510297 8.354278 23 C 7.206582 9.422233 5.089873 2.592217 8.190272 24 C 6.384990 8.561701 4.252117 3.510859 7.372413 25 C 5.551870 7.754297 2.871213 4.833520 6.671746 26 C 4.023915 4.382674 4.427092 11.345553 4.659757 27 C 4.398077 4.502540 5.182016 11.509317 4.788079 28 C 5.483866 5.080343 6.531502 12.822274 5.635630 29 C 6.176471 5.530729 7.208145 13.915481 6.306680 30 C 5.916762 5.429109 6.690577 13.790394 6.209233 31 C 4.909448 4.874155 5.366030 12.572103 5.435023 32 H 2.101052 2.151162 6.370070 9.682553 1.081941 33 H 3.232416 2.149299 6.169745 12.299350 3.147101 34 H 3.261640 5.056508 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908174 8.932339 3.350784 7.717407 8.207319 37 H 6.921468 9.124509 4.073545 5.635895 8.124803 38 H 8.109801 10.340669 5.835957 3.493170 9.151535 39 H 6.645495 8.712851 4.891962 3.494528 7.514772 40 H 5.142446 7.241774 2.525467 5.647406 6.240647 41 H 4.189415 4.576450 4.923846 10.699613 4.596016 42 H 7.124383 6.257630 8.281162 14.916465 7.132409 43 H 6.713676 6.095000 7.452702 14.704880 6.976498 44 H 3.262706 3.955250 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752447 46 H 5.647718 6.984984 2.990160 9.638254 6.683348 47 H 6.642694 7.932479 3.470413 10.546367 7.752711 48 H 6.086796 6.954802 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789562 4.817748 3.915583 4.672554 18 C 6.680886 4.387789 4.270168 3.670775 4.346705 19 C 10.393928 8.972060 8.928114 8.919972 9.263386 20 C 7.399986 5.369006 5.282848 4.933551 5.478301 21 C 8.386629 6.411887 6.528378 6.146314 6.769076 22 C 9.268718 7.492010 7.594974 7.344615 7.885200 23 C 9.275046 7.683406 7.629074 7.543388 7.934278 24 C 8.392706 6.839684 6.597964 6.599050 6.872940 25 C 7.414252 5.641180 5.342742 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751895 3.587976 2.534604 3.622778 3.664327 28 C 4.416126 4.729767 3.809702 4.770120 4.655323 29 C 4.715267 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601235 4.874320 5.925274 34 H 4.413545 2.665743 1.923669 2.470586 3.066013 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747486 5.877041 4.951741 5.671676 37 H 8.625546 6.564920 6.820717 6.312900 7.046796 38 H 10.103845 8.352775 8.556531 8.275335 8.863584 39 H 8.645538 7.296849 6.939099 7.074748 7.214821 40 H 6.868798 5.155105 4.627090 4.613640 4.791243 41 H 4.046702 3.828658 2.726203 3.862672 3.817609 42 H 5.547963 6.138367 5.438428 6.176510 6.056794 43 H 5.013810 5.081043 4.701132 5.099704 5.346585 44 H 2.717333 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732846 4.178948 46 H 6.091043 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236187 6.550398 10.519815 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907453 9.546682 30 C 5.875431 8.224403 7.967953 12.731050 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955805 7.073275 8.927370 7.172771 33 H 5.731593 7.623520 7.225563 11.306785 8.092713 34 H 2.423631 4.173432 3.158319 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741453 2.729871 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269363 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616715 43 H 6.521786 8.787394 8.671921 13.627367 9.876298 44 H 3.380031 5.139834 5.009019 9.885453 6.130865 45 H 2.556541 3.927158 3.540190 8.132906 4.485797 46 H 2.766994 4.796204 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435816 5.582033 48 H 3.436360 5.706859 5.403216 10.241554 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036479 9.077453 9.031273 7.922563 6.712388 27 C 8.698280 9.605502 9.359302 8.137004 7.052972 28 C 10.081532 10.988730 10.717730 9.473252 8.413845 29 C 10.846830 11.853706 11.708771 10.518603 9.377763 30 C 10.332354 11.439381 11.457456 10.361840 9.131773 31 C 8.978987 10.110013 10.189889 9.146948 7.885049 32 H 7.948451 8.400357 8.132906 7.369518 6.859036 33 H 9.105689 10.072792 10.137518 9.239045 8.180500 34 H 5.103341 5.998941 5.846432 4.729970 3.535821 35 H 6.804417 8.074366 8.403206 7.546280 6.171288 36 H 2.932190 4.252797 5.275706 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875431 3.404305 38 H 2.147023 1.084641 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663088 7.389024 6.406317 42 H 11.923900 12.919674 12.745667 11.534794 10.415947 43 H 11.065118 12.224342 12.325167 11.275107 10.012324 44 H 7.095364 8.254096 8.567408 7.791193 6.554822 45 H 5.426151 6.526813 6.825768 6.107348 4.917485 46 H 6.440751 7.428330 7.307564 6.150640 4.920072 47 H 6.779486 7.936260 8.091763 7.127057 5.814710 48 H 7.831980 8.935015 8.935037 7.822234 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627984 5.616686 6.436700 7.198458 7.208001 33 H 3.174156 3.707427 4.121300 4.109427 3.623702 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220648 37 H 8.340758 9.143977 10.514596 11.166467 10.527502 38 H 10.055776 10.629490 12.015083 12.850792 12.390358 39 H 8.144735 8.174151 9.455691 10.593223 10.578459 40 H 5.893494 6.117423 7.455299 8.467902 8.313839 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745624 3.996888 4.937641 4.995525 4.059895 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653432 4.731987 5.436512 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472057 0.000000 33 H 3.117166 4.163173 0.000000 34 H 4.434974 5.040313 4.990436 0.000000 35 H 2.835358 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760480 8.544699 5.216189 5.207826 37 H 9.150416 8.403819 9.278500 5.631689 6.818149 38 H 11.044758 9.155412 10.910921 7.022425 8.942672 39 H 9.441222 7.423496 9.517792 5.019206 8.084084 40 H 7.126850 6.494735 7.597355 2.752229 5.630485 41 H 3.369651 5.280839 4.269609 3.172575 4.523807 42 H 3.390748 7.979714 4.876512 6.933496 6.066637 43 H 2.136503 7.996125 4.120422 6.556915 4.579108 44 H 2.813039 5.156231 2.674050 3.644859 2.556627 45 H 4.109387 4.602896 3.785356 2.558479 3.022900 46 H 4.246920 7.426668 6.270241 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749374 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312219 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804208 10.086099 7.324563 5.426006 42 H 11.096124 12.249517 13.922141 11.567804 9.485744 43 H 9.734638 11.177306 13.144229 11.543740 9.235796 44 H 6.030744 7.107319 9.061387 8.306307 6.113504 45 H 4.832543 5.528715 7.345101 6.678570 4.606654 46 H 5.807123 6.876370 8.453257 6.377334 4.041521 47 H 5.372219 6.965025 8.864983 7.545730 5.158392 48 H 6.703003 8.111956 9.924057 8.087244 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390634 6.054385 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824662 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695357537 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000023 -0.000007 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3293. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3479 128. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3293. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3147 1507. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000057 0.000000724 0.000000276 2 9 0.000000280 0.000001110 0.000000669 3 9 -0.000000459 0.000000359 -0.000000110 4 8 -0.000000182 -0.000000021 -0.000000189 5 7 0.000000768 -0.000000082 0.000000188 6 7 0.000000792 -0.000000589 0.000000301 7 7 0.000000870 -0.000000478 0.000000250 8 7 -0.000000292 0.000000067 -0.000000076 9 7 -0.000000440 -0.000002042 -0.000001161 10 6 0.000000919 -0.000000908 0.000000293 11 6 0.000000932 -0.000000012 0.000000593 12 6 0.000000471 0.000000081 0.000000372 13 6 0.000000084 0.000000368 0.000000146 14 6 -0.000000195 0.000000651 0.000000191 15 6 -0.000000593 0.000000797 -0.000000015 16 6 -0.000000017 0.000000427 0.000000064 17 6 -0.000000001 0.000000263 0.000000107 18 6 -0.000000116 -0.000000066 -0.000000073 19 6 -0.000000293 -0.000001757 -0.000000911 20 6 -0.000000203 -0.000000480 -0.000000271 21 6 -0.000000021 -0.000000634 -0.000000372 22 6 -0.000000069 -0.000001050 -0.000000546 23 6 -0.000000391 -0.000001255 -0.000000751 24 6 -0.000000489 -0.000001128 -0.000000814 25 6 -0.000000400 -0.000000761 -0.000000523 26 6 -0.000000002 0.000000518 0.000000271 27 6 -0.000000216 0.000000355 0.000000016 28 6 -0.000000233 0.000000507 0.000000115 29 6 -0.000000112 0.000000925 0.000000320 30 6 0.000000093 0.000001100 0.000000489 31 6 0.000000148 0.000000898 0.000000494 32 1 0.000001030 -0.000001114 0.000000109 33 1 0.000000945 0.000000165 0.000000678 34 1 -0.000000167 -0.000000156 -0.000000135 35 1 -0.000000051 0.000000931 0.000000382 36 1 0.000000047 0.000000256 0.000000147 37 1 0.000000120 -0.000000441 -0.000000132 38 1 0.000000028 -0.000001174 -0.000000500 39 1 -0.000000614 -0.000001339 -0.000000937 40 1 -0.000000529 -0.000000604 -0.000000589 41 1 -0.000000317 0.000000054 -0.000000179 42 1 -0.000000145 0.000001040 0.000000375 43 1 0.000000197 0.000001385 0.000000732 44 1 0.000000635 0.000000473 0.000000552 45 1 0.000000522 0.000000066 0.000000377 46 1 -0.000000803 0.000000542 -0.000000246 47 1 -0.000000796 0.000001028 -0.000000014 48 1 -0.000000678 0.000001001 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000606 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 0.000000031 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= 2.32D-11 DEPred=-1.67D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 9.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 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 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.65812017D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 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0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000019 0.000004 NO Predicted change in Energy=-7.040578D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979390 6.699118 2 9 0 -1.993586 10.817058 2.790058 3 9 0 2.391080 9.345646 -0.041699 4 8 0 1.083796 8.428311 4.480285 5 7 0 1.110954 11.214350 5.090828 6 7 0 2.125216 10.941052 5.939608 7 7 0 2.681777 12.650529 4.565855 8 7 0 -0.489283 7.380108 6.492278 9 7 0 3.766232 4.199924 11.972469 10 6 0 3.039713 11.827073 5.584907 11 6 0 1.460310 12.231185 4.281564 12 6 0 -0.109732 10.439016 5.114066 13 6 0 -0.053226 9.196319 4.182439 14 6 0 -1.352498 8.344418 4.379584 15 6 0 -1.369604 7.119274 3.455853 16 6 0 -1.475248 7.895612 5.810158 17 6 0 -2.183636 7.277656 8.054229 18 6 0 -0.864002 7.030442 7.772138 19 6 0 2.981161 4.681982 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110540 6.363056 10.063674 22 6 0 0.820057 5.787228 10.912891 23 6 0 2.016352 5.273840 10.389998 24 6 0 2.265934 5.345787 9.012362 25 6 0 1.325523 5.921023 8.171986 26 6 0 0.071675 9.646019 2.730612 27 6 0 1.188209 9.284996 1.974456 28 6 0 1.302800 9.709726 0.659452 29 6 0 0.338855 10.493383 0.044094 30 6 0 -0.779689 10.860659 0.785681 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997088 11.884014 6.085693 33 1 0 0.802711 12.631584 3.522669 34 1 0 0.898809 7.980883 5.329979 35 1 0 -2.210899 8.979280 4.143884 36 1 0 -2.733831 7.070000 8.960798 37 1 0 -1.020624 6.776494 10.485654 38 1 0 0.630892 5.739997 11.979864 39 1 0 3.190902 4.948757 8.607953 40 1 0 1.514031 5.969865 7.105427 41 1 0 1.960923 8.672307 2.421531 42 1 0 0.461935 10.806429 -0.986570 43 1 0 -1.566283 11.471867 0.357105 44 1 0 -0.941653 11.087916 4.835977 45 1 0 -0.251920 10.115137 6.146431 46 1 0 -0.489820 6.497030 3.635495 47 1 0 -2.264910 6.519238 3.637492 48 1 0 -1.371359 7.427247 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927238 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795710 0.000000 5 N 5.446907 3.884527 5.610135 2.852282 0.000000 6 N 5.938299 5.186480 6.196131 3.086754 1.350499 7 N 7.632938 5.326733 5.677703 4.515306 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384772 9 N 9.349247 12.699553 13.141907 9.011522 10.178883 10 C 7.218612 5.845118 6.183600 4.073989 2.083184 11 C 6.596200 4.019172 5.280462 3.826630 1.345701 12 C 4.088691 3.015433 5.833647 2.422627 1.446290 13 C 4.036800 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848502 15 C 3.715556 3.808706 5.597531 2.963480 5.059244 16 C 1.737249 4.233736 7.162075 2.932752 4.268477 17 C 1.714649 6.346257 9.526209 4.977268 5.927362 18 C 2.543235 6.358895 8.775636 4.072377 5.347425 19 C 8.188894 11.583014 12.242485 7.976889 9.179140 20 C 3.982879 7.642661 9.472171 4.749098 6.060094 21 C 4.699298 8.734385 10.829243 6.071733 7.053814 22 C 6.073852 9.959729 11.624693 6.958685 7.964590 23 C 6.764698 10.225750 11.204478 6.763509 8.011904 24 C 6.297186 9.316404 9.899018 5.607060 7.152093 25 C 4.981851 7.997049 8.962593 4.469181 6.128530 26 C 5.267916 2.374904 3.627062 2.359779 3.018340 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035932 4.683780 29 C 7.843983 3.617370 2.352932 4.949672 5.156108 30 C 6.931673 2.343710 3.610207 4.799895 4.715286 31 C 5.611304 1.354449 4.068829 3.688062 3.682867 32 H 8.006222 6.920100 6.824039 4.796508 3.125377 33 H 6.777310 3.412989 5.101473 4.320132 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249231 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257164 10.606046 6.041049 6.850888 37 H 4.423487 8.746143 11.360697 6.574309 7.303584 38 H 6.770154 10.822060 12.673474 7.979714 8.812367 39 H 7.122451 9.755192 9.735955 5.795242 7.480241 40 H 4.926379 7.377063 7.952768 3.622213 5.632557 41 H 6.561039 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994052 6.125552 43 H 7.374026 2.555508 4.510054 5.769469 5.444451 44 H 4.150911 2.316400 6.159086 3.361913 2.072228 45 H 3.497175 3.845950 6.772778 2.721316 2.044502 46 H 4.208565 4.651743 5.471376 2.630548 5.189757 47 H 3.463580 4.388965 6.572919 3.945718 5.962609 48 H 4.611341 3.467619 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452120 6.445468 0.000000 9 N 9.194083 11.289229 7.632528 0.000000 10 C 1.321798 1.358184 5.749142 9.975078 0.000000 11 C 2.203554 1.322365 5.676364 11.356427 2.087228 12 C 2.434862 3.603310 3.376454 10.049232 3.473816 13 C 3.298083 4.422535 2.970542 10.011833 4.295819 14 C 4.612015 5.903614 2.477601 10.051375 5.733516 15 C 5.743588 6.945543 3.172203 10.364949 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038071 8.044175 2.306734 7.760540 7.353783 18 C 5.252282 7.378223 1.378668 6.862484 6.559775 19 C 8.260732 10.412963 6.486680 1.163207 9.126258 20 C 5.642885 7.882521 2.462903 5.393134 6.868960 21 C 6.554737 8.806552 3.732655 4.832391 7.735562 22 C 7.280034 9.531829 4.877854 3.510297 8.354281 23 C 7.206602 9.422259 5.089872 2.592218 8.190301 24 C 6.385030 8.561752 4.252119 3.510859 7.372466 25 C 5.551911 7.754344 2.871215 4.833520 6.671796 26 C 4.023903 4.382673 4.427093 11.345555 4.659748 27 C 4.398061 4.502544 5.182016 11.509320 4.788067 28 C 5.483847 5.080343 6.531503 12.822276 5.635613 29 C 6.176454 5.530722 7.208145 13.915483 6.306661 30 C 5.916748 5.429097 6.690576 13.790396 6.209216 31 C 4.909436 4.874145 5.366030 12.572105 5.435010 32 H 2.101052 2.151162 6.370087 9.682596 1.081941 33 H 3.232416 2.149299 6.169751 12.299369 3.147101 34 H 3.261644 5.056525 1.907530 8.163359 4.409267 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908181 8.932336 3.350784 7.717404 8.207325 37 H 6.921445 9.124477 4.073540 5.635896 8.124777 38 H 8.109789 10.340653 5.835955 3.493170 9.151524 39 H 6.645552 8.712925 4.891964 3.494528 7.514845 40 H 5.142507 7.241845 2.525472 5.647407 6.240719 41 H 4.189399 4.576462 4.923847 10.699616 4.596008 42 H 7.124365 6.257621 8.281162 14.916467 7.132389 43 H 6.713663 6.094984 7.452701 14.704882 6.976481 44 H 3.262708 3.955246 4.086050 10.978986 4.118073 45 H 2.525013 4.187244 2.767008 9.223774 3.752450 46 H 5.647715 6.984994 2.990156 9.638248 6.683350 47 H 6.642694 7.932483 3.470410 10.546361 7.752713 48 H 6.086790 6.954804 4.179245 11.326960 6.993730 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392791 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901004 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969526 2.522589 1.504339 2.481252 17 C 7.214485 4.789555 4.817745 3.915583 4.672557 18 C 6.680888 4.387784 4.270167 3.670775 4.346705 19 C 10.393949 8.972062 8.928115 8.919971 9.263381 20 C 7.399994 5.369003 5.282847 4.933550 5.478300 21 C 8.386614 6.411869 6.528368 6.146311 6.769077 22 C 9.268711 7.491997 7.594966 7.344612 7.885200 23 C 9.275063 7.683406 7.629075 7.543387 7.934274 24 C 8.392745 6.839699 6.597974 6.599051 6.872932 25 C 7.414290 5.641196 5.342752 5.237076 5.562502 26 C 3.319163 2.518453 1.525002 2.538019 2.997949 27 C 3.751908 3.587975 2.534604 3.622778 3.664328 28 C 4.416137 4.729767 3.809702 4.770121 4.655324 29 C 4.715270 5.090069 4.354538 5.125933 5.093480 30 C 4.372315 4.400176 3.851719 4.424445 4.634197 31 C 3.676385 3.114031 2.564716 3.127938 3.614973 32 H 3.132196 4.460723 5.220261 6.637591 7.643310 33 H 1.081055 2.858750 3.601246 4.874323 5.925283 34 H 4.413561 2.665744 1.923670 2.470586 3.066011 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131658 5.747478 5.877039 4.951741 5.671680 37 H 8.625510 6.564888 6.820699 6.312894 7.046800 38 H 10.103825 8.352753 8.556519 8.275332 8.863586 39 H 8.645597 7.296874 6.939116 7.074751 7.214811 40 H 6.868858 5.155137 4.627111 4.613644 4.791230 41 H 4.046720 3.828658 2.726203 3.862673 3.817610 42 H 5.547966 6.138368 5.438428 6.176509 6.056795 43 H 5.013802 5.081043 4.701132 5.099703 5.346587 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178950 46 H 6.091054 4.227280 2.788534 2.170420 1.092464 47 H 6.849703 4.710597 3.515007 2.171285 1.092981 48 H 5.882897 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424894 23 C 6.327708 5.206822 4.270279 1.429010 2.800917 24 C 5.545463 4.944574 3.764667 2.452433 2.425319 25 C 4.161917 3.764109 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756189 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546681 30 C 5.875430 8.224401 7.967952 12.731052 9.097489 31 C 4.534315 6.862765 6.616149 11.491817 7.770046 32 H 6.777148 7.955817 7.073292 8.927411 7.172796 33 H 5.731591 7.623506 7.225560 11.306802 8.092717 34 H 2.423632 4.173432 3.158320 7.100100 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829014 2.741458 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187452 5.883540 4.634031 2.675956 3.408612 40 H 3.784443 4.035255 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753095 6.897772 42 H 7.643366 10.059191 9.629702 13.924449 10.616715 43 H 6.521784 8.787391 8.671919 13.627368 9.876297 44 H 3.380023 5.139820 5.009009 9.885451 6.130858 45 H 2.556541 3.927151 3.540185 8.132905 4.485792 46 H 2.766994 4.796207 4.187644 8.573817 5.083992 47 H 2.690436 4.482117 4.395358 9.435811 5.582032 48 H 3.436360 5.706862 5.403215 10.241550 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036469 9.077446 9.031274 7.922572 6.712398 27 C 8.698272 9.605495 9.359303 8.137014 7.052982 28 C 10.081523 10.988723 10.717731 9.473262 8.413855 29 C 10.846821 11.853699 11.708772 10.518612 9.377773 30 C 10.332345 11.439374 11.457456 10.361849 9.131781 31 C 8.978978 10.110005 10.189889 9.146956 7.885058 32 H 7.948453 8.400367 8.132942 7.369579 6.859092 33 H 9.105670 10.072780 10.137531 9.239080 8.180533 34 H 5.103334 5.998935 5.846433 4.729979 3.535833 35 H 6.804414 8.074363 8.403206 7.546283 6.171290 36 H 2.932194 4.252799 5.275703 5.288971 4.291938 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247785 9.040379 8.663090 7.389034 6.406328 42 H 11.923891 12.919667 12.745668 11.534802 10.415956 43 H 11.065108 12.224335 12.325168 11.275115 10.012332 44 H 7.095341 8.254078 8.567405 7.791204 6.554833 45 H 5.426131 6.526797 6.825765 6.107360 4.917499 46 H 6.440752 7.428330 7.307559 6.150630 4.920062 47 H 6.779493 7.936264 8.091759 7.127045 5.814698 48 H 7.831981 8.935014 8.935033 7.822227 6.540012 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627971 5.616669 6.436677 7.198433 7.207981 33 H 3.174172 3.707455 4.121329 4.109446 3.623709 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600774 10.033371 9.220645 37 H 8.340741 9.143961 10.514580 11.166451 10.527485 38 H 10.055764 10.629479 12.015071 12.850781 12.390345 39 H 8.144752 8.174169 9.455708 10.593239 10.578474 40 H 5.893513 6.117444 7.455318 8.467920 8.313856 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996891 4.937645 4.995529 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324187 3.653435 4.731990 5.436515 5.219839 47 H 4.007345 4.726429 5.637063 5.957006 5.402466 48 H 2.666408 3.192195 3.926364 4.232195 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472041 0.000000 33 H 3.117169 4.163172 0.000000 34 H 4.434974 5.040324 4.990454 0.000000 35 H 2.835357 7.123707 4.775676 3.474753 0.000000 36 H 7.860921 8.760492 8.544682 5.216189 5.207827 37 H 9.150398 8.403800 9.278459 5.631675 6.818143 38 H 11.044745 9.155407 10.910896 7.022416 8.942668 39 H 9.441237 7.423579 9.517847 5.019222 8.084088 40 H 7.126867 6.494812 7.597409 2.752254 5.630490 41 H 3.369651 5.280825 4.269641 3.172574 4.523807 42 H 3.390748 7.979687 4.876531 6.933496 6.066636 43 H 2.136503 7.996104 4.120421 6.556915 4.579107 44 H 2.813042 5.156232 2.674041 3.644859 2.556623 45 H 4.109389 4.602900 3.785351 2.558478 3.022906 46 H 4.246922 7.426669 6.270257 2.646014 3.063027 47 H 4.426128 8.601577 6.839901 3.874279 2.512201 48 H 3.062287 7.887488 5.749384 3.741838 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312231 0.000000 38 H 4.712222 2.456521 0.000000 39 H 6.302907 4.960175 4.306913 0.000000 40 H 4.764140 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804193 10.086088 7.324582 5.426029 42 H 11.096123 12.249501 13.922130 11.567820 9.485761 43 H 9.734635 11.177289 13.144217 11.543754 9.235811 44 H 6.030729 7.107282 9.061361 8.306328 6.113529 45 H 4.832535 5.528680 7.345077 6.678592 4.606684 46 H 5.807127 6.876375 8.453260 6.377320 4.041503 47 H 5.372226 6.965038 8.864991 7.545712 5.158370 48 H 6.703007 8.111958 9.924058 8.087235 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538488 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494522 6.390637 6.054388 4.766712 4.410452 47 H 4.896113 6.870053 5.981434 4.905119 4.824665 48 H 3.557314 5.128276 4.538818 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693138554 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000014 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 4.00D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2754 2737. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2461 1408. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000023 0.000000706 0.000000334 2 9 0.000000339 0.000001092 0.000000671 3 9 -0.000000426 0.000000343 -0.000000116 4 8 -0.000000122 -0.000000070 -0.000000042 5 7 0.000000650 -0.000000267 0.000000510 6 7 0.000000667 -0.000000518 0.000000052 7 7 0.000001240 -0.000000492 0.000000522 8 7 -0.000000163 0.000000064 -0.000000122 9 7 -0.000000417 -0.000002044 -0.000001148 10 6 0.000000947 -0.000000708 0.000000200 11 6 0.000000848 -0.000000229 0.000000450 12 6 0.000000520 0.000000259 0.000000386 13 6 -0.000000004 0.000000306 0.000000163 14 6 -0.000000177 0.000000667 0.000000169 15 6 -0.000000659 0.000000819 -0.000000037 16 6 -0.000000146 0.000000438 0.000000158 17 6 -0.000000075 0.000000262 0.000000117 18 6 -0.000000145 -0.000000030 -0.000000159 19 6 -0.000000376 -0.000001710 -0.000000967 20 6 -0.000000183 -0.000000492 -0.000000339 21 6 -0.000000068 -0.000000657 -0.000000269 22 6 -0.000000132 -0.000001052 -0.000000499 23 6 -0.000000260 -0.000001319 -0.000000752 24 6 -0.000000429 -0.000001136 -0.000000752 25 6 -0.000000394 -0.000000707 -0.000000589 26 6 -0.000000040 0.000000543 0.000000181 27 6 -0.000000213 0.000000344 0.000000027 28 6 -0.000000264 0.000000547 0.000000067 29 6 -0.000000111 0.000000901 0.000000332 30 6 0.000000078 0.000001092 0.000000551 31 6 0.000000120 0.000000904 0.000000461 32 1 0.000000990 -0.000001129 0.000000109 33 1 0.000000873 0.000000228 0.000000571 34 1 -0.000000168 -0.000000120 -0.000000177 35 1 -0.000000022 0.000000933 0.000000385 36 1 0.000000009 0.000000279 0.000000114 37 1 0.000000128 -0.000000484 -0.000000128 38 1 0.000000007 -0.000001184 -0.000000499 39 1 -0.000000608 -0.000001314 -0.000000952 40 1 -0.000000503 -0.000000600 -0.000000559 41 1 -0.000000333 0.000000058 -0.000000173 42 1 -0.000000147 0.000001050 0.000000362 43 1 0.000000206 0.000001389 0.000000722 44 1 0.000000641 0.000000456 0.000000600 45 1 0.000000529 0.000000035 0.000000308 46 1 -0.000000781 0.000000533 -0.000000236 47 1 -0.000000774 0.000001034 -0.000000023 48 1 -0.000000678 0.000000981 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 RMS 0.000000605 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 0.000000029 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= -3.64D-12 DEPred=-7.04D-12 R= 5.17D-01 Trust test= 5.17D-01 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 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 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.49708055D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235426D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11911 -0.00000 0.00000 -0.00000 -0.00000 2.11911 A80 2.08132 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08307 -0.00000 0.00000 -0.00000 -0.00000 2.08307 A82 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 A83 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14198 -0.00000 0.00000 -0.00000 -0.00000 3.14198 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11675 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11245 0.00000 0.00000 -0.00000 -0.00000 -3.11245 D5 1.28153 0.00000 0.00000 -0.00000 -0.00000 1.28153 D6 -0.82131 -0.00000 0.00000 -0.00000 -0.00000 -0.82131 D7 -2.92051 0.00000 0.00000 -0.00000 -0.00000 -2.92051 D8 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11642 0.00000 0.00000 -0.00000 -0.00000 3.11642 D10 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D11 -3.13235 -0.00000 0.00000 -0.00000 -0.00000 -3.13235 D12 -3.11433 -0.00000 0.00000 0.00000 0.00000 -3.11433 D13 0.03879 0.00000 0.00000 0.00000 0.00000 0.03879 D14 -1.55500 -0.00000 0.00000 -0.00001 -0.00001 -1.55501 D15 2.58201 -0.00000 0.00000 -0.00001 -0.00001 2.58200 D16 0.54352 -0.00000 0.00000 -0.00001 -0.00001 0.54350 D17 1.55413 -0.00000 0.00000 -0.00001 -0.00001 1.55411 D18 -0.59205 -0.00000 0.00000 -0.00001 -0.00001 -0.59207 D19 -2.63055 -0.00000 0.00000 -0.00001 -0.00001 -2.63056 D20 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D25 3.13150 0.00000 0.00000 -0.00000 -0.00000 3.13150 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12396 D28 0.01391 0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14158 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0.00000 0.00000 0.00000 0.01324 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000112 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.489437D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979386 6.699118 2 9 0 -1.993587 10.817063 2.790058 3 9 0 2.391072 9.345639 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110960 11.214344 5.090830 6 7 0 2.125212 10.941048 5.939623 7 7 0 2.681801 12.650504 4.565857 8 7 0 -0.489285 7.380114 6.492279 9 7 0 3.766241 4.199941 11.972470 10 6 0 3.039719 11.827057 5.584922 11 6 0 1.460334 12.231167 4.281558 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277651 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681995 11.262305 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110552 6.363031 10.063671 22 6 0 0.820047 5.787206 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265951 5.345823 9.012366 25 6 0 1.325537 5.921054 8.171990 26 6 0 0.071671 9.646019 2.730611 27 6 0 1.188203 9.284993 1.974452 28 6 0 1.302793 9.709722 0.659448 29 6 0 0.338849 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883995 6.085717 33 1 0 0.802746 12.631563 3.522651 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979286 4.143888 36 1 0 -2.733835 7.069993 8.960795 37 1 0 -1.020648 6.776444 10.485649 38 1 0 0.630872 5.739955 11.979858 39 1 0 3.190930 4.948816 8.607959 40 1 0 1.514055 5.969917 7.105433 41 1 0 1.960916 8.672303 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566286 11.471870 0.357104 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489830 6.497034 3.635493 47 1 0 -2.264919 6.519245 3.637494 48 1 0 -1.371370 7.427252 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927243 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795711 0.000000 5 N 5.446913 3.884533 5.610138 2.852276 0.000000 6 N 5.938295 5.186486 6.196151 3.086756 1.350499 7 N 7.632946 5.326746 5.677700 4.515291 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349247 12.699551 13.141905 9.011520 10.178867 10 C 7.218611 5.845129 6.183616 4.073984 2.083185 11 C 6.596212 4.019183 5.280449 3.826614 1.345701 12 C 4.088699 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848501 15 C 3.715551 3.808705 5.597530 2.963482 5.059244 16 C 1.737249 4.233738 7.162075 2.932752 4.268475 17 C 1.714648 6.346261 9.526209 4.977269 5.927365 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242483 7.976887 9.179126 20 C 3.982879 7.642662 9.472170 4.749097 6.060088 21 C 4.699297 8.734395 10.829250 6.071742 7.053827 22 C 6.073851 9.959736 11.624699 6.958691 7.964597 23 C 6.764699 10.225749 11.204477 6.763507 8.011892 24 C 6.297188 9.316396 9.899008 5.607049 7.152062 25 C 4.981853 7.997041 8.962584 4.469169 6.128500 26 C 5.267919 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920110 6.824063 4.796505 3.125377 33 H 6.777328 3.413002 5.101441 4.320112 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746160 11.360711 6.574325 7.303614 38 H 6.770153 10.822071 12.673485 7.979725 8.812385 39 H 7.122453 9.755178 9.735938 5.795224 7.480195 40 H 4.926382 7.377048 7.952749 3.622187 5.632507 41 H 6.561040 4.513746 2.589579 2.251079 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150927 2.316398 6.159082 3.361913 2.072229 45 H 3.497180 3.845946 6.772780 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463572 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452108 6.445456 0.000000 9 N 9.194060 11.289196 7.632528 0.000000 10 C 1.321798 1.358184 5.749128 9.975044 0.000000 11 C 2.203554 1.322366 5.676356 11.356404 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298086 4.422531 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733514 15 C 5.743590 6.945539 3.172206 10.364955 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038065 8.044177 2.306733 7.760541 7.353777 18 C 5.252272 7.378216 1.378668 6.862484 6.559762 19 C 8.260710 10.412932 6.486681 1.163207 9.126226 20 C 5.642870 7.882506 2.462903 5.393135 6.868942 21 C 6.554742 8.806560 3.732658 4.832391 7.735565 22 C 7.280034 9.531830 4.877856 3.510297 8.354278 23 C 7.206582 9.422233 5.089873 2.592217 8.190272 24 C 6.384990 8.561702 4.252117 3.510859 7.372414 25 C 5.551871 7.754298 2.871213 4.833520 6.671747 26 C 4.023915 4.382675 4.427092 11.345553 4.659757 27 C 4.398077 4.502540 5.182016 11.509318 4.788078 28 C 5.483866 5.080343 6.531502 12.822274 5.635629 29 C 6.176471 5.530729 7.208145 13.915481 6.306679 30 C 5.916762 5.429109 6.690576 13.790394 6.209232 31 C 4.909447 4.874155 5.366030 12.572103 5.435022 32 H 2.101052 2.151162 6.370070 9.682553 1.081941 33 H 3.232416 2.149299 6.169745 12.299350 3.147101 34 H 3.261639 5.056509 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908175 8.932340 3.350784 7.717407 8.207320 37 H 6.921467 9.124508 4.073545 5.635895 8.124801 38 H 8.109800 10.340668 5.835957 3.493170 9.151534 39 H 6.645496 8.712853 4.891962 3.494528 7.514774 40 H 5.142448 7.241776 2.525467 5.647407 6.240649 41 H 4.189415 4.576451 4.923846 10.699614 4.596015 42 H 7.124383 6.257630 8.281162 14.916465 7.132408 43 H 6.713676 6.094999 7.452702 14.704880 6.976498 44 H 3.262706 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752448 46 H 5.647718 6.984985 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470413 10.546368 7.752711 48 H 6.086796 6.954802 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789563 4.817748 3.915583 4.672554 18 C 6.680886 4.387788 4.270168 3.670775 4.346705 19 C 10.393928 8.972060 8.928114 8.919972 9.263386 20 C 7.399986 5.369005 5.282848 4.933551 5.478302 21 C 8.386628 6.411887 6.528378 6.146314 6.769076 22 C 9.268717 7.492010 7.594973 7.344615 7.885200 23 C 9.275046 7.683406 7.629074 7.543388 7.934278 24 C 8.392706 6.839684 6.597965 6.599050 6.872940 25 C 7.414253 5.641181 5.342742 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751896 3.587976 2.534604 3.622778 3.664327 28 C 4.416127 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093478 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676390 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874321 5.925275 34 H 4.413546 2.665743 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747487 5.877041 4.951741 5.671676 37 H 8.625544 6.564919 6.820716 6.312899 7.046796 38 H 10.103844 8.352774 8.556531 8.275335 8.863584 39 H 8.645539 7.296849 6.939100 7.074748 7.214822 40 H 6.868799 5.155106 4.627090 4.613640 4.791243 41 H 4.046703 3.828658 2.726203 3.862672 3.817609 42 H 5.547964 6.138367 5.438428 6.176510 6.056794 43 H 5.013811 5.081043 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732847 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764667 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907453 9.546682 30 C 5.875430 8.224403 7.967953 12.731050 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955806 7.073275 8.927371 7.172772 33 H 5.731593 7.623520 7.225563 11.306785 8.092713 34 H 2.423631 4.173432 3.158319 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616715 43 H 6.521786 8.787394 8.671920 13.627367 9.876298 44 H 3.380031 5.139835 5.009018 9.885452 6.130865 45 H 2.556541 3.927159 3.540190 8.132906 4.485796 46 H 2.766994 4.796204 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435817 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036478 9.077453 9.031273 7.922563 6.712388 27 C 8.698280 9.605502 9.359302 8.137004 7.052972 28 C 10.081531 10.988729 10.717730 9.473253 8.413845 29 C 10.846829 11.853706 11.708771 10.518603 9.377764 30 C 10.332354 11.439381 11.457455 10.361841 9.131773 31 C 8.978987 10.110012 10.189889 9.146948 7.885049 32 H 7.948451 8.400357 8.132906 7.369519 6.859037 33 H 9.105688 10.072791 10.137518 9.239045 8.180501 34 H 5.103341 5.998941 5.846432 4.729970 3.535821 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932191 4.252797 5.275705 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663088 7.389024 6.406317 42 H 11.923899 12.919674 12.745667 11.534794 10.415947 43 H 11.065117 12.224342 12.325167 11.275107 10.012324 44 H 7.095363 8.254095 8.567408 7.791193 6.554822 45 H 5.426150 6.526813 6.825767 6.107348 4.917485 46 H 6.440751 7.428331 7.307564 6.150640 4.920073 47 H 6.779487 7.936261 8.091764 7.127057 5.814710 48 H 7.831981 8.935015 8.935037 7.822234 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627983 5.616685 6.436699 7.198457 7.208000 33 H 3.174157 3.707428 4.121302 4.109428 3.623703 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220648 37 H 8.340758 9.143977 10.514595 11.166466 10.527501 38 H 10.055776 10.629490 12.015082 12.850792 12.390357 39 H 8.144736 8.174152 9.455692 10.593224 10.578459 40 H 5.893494 6.117424 7.455299 8.467903 8.313840 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995525 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653432 4.731987 5.436511 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163172 0.000000 34 H 4.434974 5.040313 4.990437 0.000000 35 H 2.835358 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760481 8.544699 5.216189 5.207827 37 H 9.150415 8.403819 9.278498 5.631688 6.818149 38 H 11.044757 9.155411 10.910920 7.022425 8.942672 39 H 9.441222 7.423497 9.517793 5.019206 8.084084 40 H 7.126850 6.494736 7.597356 2.752229 5.630485 41 H 3.369651 5.280839 4.269610 3.172575 4.523807 42 H 3.390748 7.979713 4.876513 6.933496 6.066637 43 H 2.136503 7.996124 4.120423 6.556915 4.579108 44 H 2.813039 5.156231 2.674049 3.644859 2.556626 45 H 4.109387 4.602896 3.785355 2.558479 3.022900 46 H 4.246920 7.426668 6.270242 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749374 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312219 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302913 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804207 10.086098 7.324564 5.426007 42 H 11.096124 12.249517 13.922141 11.567804 9.485745 43 H 9.734638 11.177305 13.144229 11.543740 9.235796 44 H 6.030745 7.107317 9.061386 8.306307 6.113504 45 H 4.832543 5.528714 7.345100 6.678571 4.606655 46 H 5.807123 6.876371 8.453258 6.377334 4.041521 47 H 5.372219 6.965025 8.864983 7.545730 5.158392 48 H 6.703003 8.111956 9.924057 8.087244 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390634 6.054385 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824663 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695183075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000012 -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 3.77D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2972 2795. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000050 0.000000723 0.000000299 2 9 0.000000288 0.000001105 0.000000667 3 9 -0.000000452 0.000000355 -0.000000110 4 8 -0.000000157 -0.000000026 -0.000000171 5 7 0.000000738 -0.000000149 0.000000277 6 7 0.000000767 -0.000000610 0.000000263 7 7 0.000000969 -0.000000544 0.000000399 8 7 -0.000000246 0.000000061 -0.000000079 9 7 -0.000000471 -0.000002019 -0.000001192 10 6 0.000000942 -0.000000779 0.000000189 11 6 0.000000899 -0.000000011 0.000000520 12 6 0.000000474 0.000000141 0.000000368 13 6 0.000000054 0.000000337 0.000000154 14 6 -0.000000195 0.000000649 0.000000182 15 6 -0.000000613 0.000000803 -0.000000019 16 6 -0.000000045 0.000000428 0.000000091 17 6 -0.000000012 0.000000270 0.000000096 18 6 -0.000000125 -0.000000064 -0.000000086 19 6 -0.000000118 -0.000001866 -0.000000748 20 6 -0.000000189 -0.000000487 -0.000000273 21 6 -0.000000049 -0.000000617 -0.000000403 22 6 -0.000000204 -0.000000991 -0.000000491 23 6 -0.000000425 -0.000001234 -0.000000809 24 6 -0.000000458 -0.000001124 -0.000000939 25 6 -0.000000448 -0.000000728 -0.000000550 26 6 -0.000000008 0.000000527 0.000000254 27 6 -0.000000210 0.000000351 0.000000018 28 6 -0.000000242 0.000000522 0.000000103 29 6 -0.000000114 0.000000919 0.000000330 30 6 0.000000096 0.000001096 0.000000500 31 6 0.000000139 0.000000903 0.000000483 32 1 0.000001015 -0.000001132 0.000000115 33 1 0.000000915 0.000000181 0.000000656 34 1 -0.000000172 -0.000000152 -0.000000143 35 1 -0.000000046 0.000000930 0.000000384 36 1 0.000000042 0.000000264 0.000000134 37 1 0.000000141 -0.000000447 -0.000000127 38 1 0.000000042 -0.000001174 -0.000000472 39 1 -0.000000595 -0.000001361 -0.000000934 40 1 -0.000000523 -0.000000619 -0.000000571 41 1 -0.000000319 0.000000053 -0.000000174 42 1 -0.000000146 0.000001042 0.000000373 43 1 0.000000198 0.000001385 0.000000731 44 1 0.000000640 0.000000462 0.000000565 45 1 0.000000528 0.000000059 0.000000367 46 1 -0.000000794 0.000000538 -0.000000243 47 1 -0.000000789 0.000001031 -0.000000016 48 1 -0.000000677 0.000000997 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002019 RMS 0.000000606 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 0.000000037 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= -1.96D-11 DEPred=-6.49D-12 R= 3.01D+00 Trust test= 3.01D+00 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 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 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-2.65498993D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 -0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.135547D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979390 6.699118 2 9 0 -1.993586 10.817057 2.790058 3 9 0 2.391083 9.345649 -0.041698 4 8 0 1.083797 8.428311 4.480285 5 7 0 1.110952 11.214349 5.090829 6 7 0 2.125216 10.941051 5.939607 7 7 0 2.681772 12.650532 4.565859 8 7 0 -0.489283 7.380106 6.492276 9 7 0 3.766232 4.199924 11.972469 10 6 0 3.039711 11.827074 5.584908 11 6 0 1.460306 12.231188 4.281569 12 6 0 -0.109733 10.439015 5.114067 13 6 0 -0.053226 9.196318 4.182439 14 6 0 -1.352498 8.344416 4.379583 15 6 0 -1.369603 7.119272 3.455852 16 6 0 -1.475248 7.895610 5.810156 17 6 0 -2.183635 7.277656 8.054228 18 6 0 -0.864002 7.030441 7.772137 19 6 0 2.981161 4.681982 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110535 6.363067 10.063675 22 6 0 0.820062 5.787238 10.912892 23 6 0 2.016352 5.273840 10.389998 24 6 0 2.265929 5.345777 9.012361 25 6 0 1.325519 5.921012 8.171984 26 6 0 0.071675 9.646019 2.730613 27 6 0 1.188210 9.284998 1.974456 28 6 0 1.302801 9.709728 0.659453 29 6 0 0.338856 10.493384 0.044095 30 6 0 -0.779688 10.860659 0.785681 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997087 11.884014 6.085692 33 1 0 0.802705 12.631589 3.522675 34 1 0 0.898810 7.980882 5.329979 35 1 0 -2.210899 8.979278 4.143883 36 1 0 -2.733830 7.070001 8.960797 37 1 0 -1.020614 6.776513 10.485655 38 1 0 0.630901 5.740016 11.979867 39 1 0 3.190893 4.948738 8.607950 40 1 0 1.514023 5.969847 7.105424 41 1 0 1.960924 8.672309 2.421531 42 1 0 0.461936 10.806432 -0.986569 43 1 0 -1.566283 11.471868 0.357106 44 1 0 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6.346256 9.526209 4.977267 5.927359 18 C 2.543235 6.358894 8.775636 4.072376 5.347424 19 C 8.188894 11.583014 12.242486 7.976889 9.179140 20 C 3.982879 7.642660 9.472171 4.749097 6.060093 21 C 4.699298 8.734381 10.829240 6.071730 7.053805 22 C 6.073852 9.959725 11.624690 6.958682 7.964582 23 C 6.764698 10.225749 11.204478 6.763509 8.011903 24 C 6.297186 9.316406 9.899021 5.607063 7.152099 25 C 4.981851 7.997052 8.962597 4.469185 6.128538 26 C 5.267916 2.374904 3.627062 2.359779 3.018340 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035932 4.683779 29 C 7.843983 3.617370 2.352932 4.949672 5.156108 30 C 6.931673 2.343710 3.610207 4.799895 4.715285 31 C 5.611303 1.354449 4.068829 3.688062 3.682867 32 H 8.006221 6.920099 6.824035 4.796507 3.125377 33 H 6.777306 3.412989 5.101480 4.320136 2.136046 34 H 4.099658 4.781322 5.739719 0.977953 3.249232 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257163 10.606046 6.041048 6.850884 37 H 4.423488 8.746136 11.360691 6.574303 7.303569 38 H 6.770154 10.822054 12.673470 7.979710 8.812356 39 H 7.122450 9.755197 9.735961 5.795248 7.480253 40 H 4.926378 7.377069 7.952774 3.622222 5.632572 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994052 6.125552 43 H 7.374025 2.555508 4.510054 5.769469 5.444450 44 H 4.150908 2.316400 6.159086 3.361913 2.072228 45 H 3.497172 3.845950 6.772778 2.721316 2.044502 46 H 4.208567 4.651744 5.471377 2.630548 5.189757 47 H 3.463582 4.388965 6.572920 3.945718 5.962609 48 H 4.611342 3.467619 4.882064 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452120 6.445469 0.000000 9 N 9.194083 11.289230 7.632528 0.000000 10 C 1.321798 1.358184 5.749142 9.975079 0.000000 11 C 2.203554 1.322366 5.676365 11.356428 2.087228 12 C 2.434862 3.603310 3.376454 10.049231 3.473816 13 C 3.298082 4.422536 2.970542 10.011833 4.295818 14 C 4.612015 5.903615 2.477601 10.051375 5.733516 15 C 5.743587 6.945545 3.172203 10.364949 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038069 8.044172 2.306734 7.760540 7.353781 18 C 5.252281 7.378222 1.378668 6.862484 6.559774 19 C 8.260732 10.412964 6.486681 1.163207 9.126259 20 C 5.642884 7.882520 2.462903 5.393134 6.868960 21 C 6.554728 8.806542 3.732654 4.832391 7.735553 22 C 7.280026 9.531820 4.877854 3.510297 8.354273 23 C 7.206602 9.422259 5.089872 2.592218 8.190301 24 C 6.385038 8.561761 4.252119 3.510859 7.372475 25 C 5.551919 7.754354 2.871216 4.833520 6.671805 26 C 4.023901 4.382674 4.427093 11.345555 4.659747 27 C 4.398058 4.502546 5.182016 11.509320 4.788065 28 C 5.483844 5.080344 6.531503 12.822276 5.635611 29 C 6.176451 5.530722 7.208145 13.915483 6.306659 30 C 5.916746 5.429097 6.690576 13.790396 6.209214 31 C 4.909435 4.874146 5.366030 12.572105 5.435009 32 H 2.101052 2.151162 6.370087 9.682597 1.081941 33 H 3.232416 2.149299 6.169751 12.299370 3.147101 34 H 3.261644 5.056527 1.907529 8.163359 4.409268 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908179 8.932332 3.350784 7.717404 8.207322 37 H 6.921429 9.124460 4.073538 5.635896 8.124761 38 H 8.109777 10.340639 5.835954 3.493171 9.151510 39 H 6.645565 8.712941 4.891966 3.494528 7.514862 40 H 5.142524 7.241863 2.525473 5.647407 6.240737 41 H 4.189396 4.576464 4.923847 10.699616 4.596006 42 H 7.124362 6.257622 8.281162 14.916467 7.132387 43 H 6.713662 6.094984 7.452701 14.704882 6.976479 44 H 3.262708 3.955245 4.086050 10.978986 4.118073 45 H 2.525014 4.187243 2.767007 9.223774 3.752451 46 H 5.647714 6.984996 2.990156 9.638248 6.683350 47 H 6.642693 7.932484 3.470410 10.546362 7.752713 48 H 6.086788 6.954805 4.179245 11.326960 6.993730 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392792 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901006 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969525 2.522588 1.504339 2.481252 17 C 7.214482 4.789552 4.817745 3.915583 4.672559 18 C 6.680886 4.387782 4.270166 3.670775 4.346705 19 C 10.393949 8.972061 8.928115 8.919971 9.263381 20 C 7.399993 5.369001 5.282846 4.933550 5.478300 21 C 8.386605 6.411862 6.528364 6.146310 6.769079 22 C 9.268702 7.491990 7.594963 7.344611 7.885201 23 C 9.275062 7.683405 7.629075 7.543387 7.934273 24 C 8.392753 6.839703 6.597976 6.599052 6.872930 25 C 7.414298 5.641201 5.342756 5.237076 5.562501 26 C 3.319165 2.518453 1.525002 2.538019 2.997950 27 C 3.751911 3.587975 2.534604 3.622778 3.664329 28 C 4.416140 4.729767 3.809702 4.770121 4.655325 29 C 4.715272 5.090069 4.354538 5.125933 5.093481 30 C 4.372316 4.400176 3.851719 4.424445 4.634197 31 C 3.676387 3.114031 2.564716 3.127938 3.614974 32 H 3.132195 4.460723 5.220260 6.637591 7.643309 33 H 1.081055 2.858750 3.601248 4.874324 5.925286 34 H 4.413563 2.665744 1.923670 2.470586 3.066010 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131654 5.747475 5.877038 4.951741 5.671681 37 H 8.625493 6.564876 6.820692 6.312891 7.046802 38 H 10.103812 8.352744 8.556514 8.275330 8.863588 39 H 8.645611 7.296883 6.939121 7.074753 7.214808 40 H 6.868874 5.155148 4.627118 4.613646 4.791226 41 H 4.046724 3.828657 2.726203 3.862673 3.817611 42 H 5.547968 6.138368 5.438428 6.176510 6.056796 43 H 5.013803 5.081043 4.701132 5.099703 5.346587 44 H 2.717326 1.091099 2.189647 2.811381 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178949 46 H 6.091057 4.227280 2.788534 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882899 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597312 2.535712 1.469441 4.229928 0.000000 21 C 4.722663 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452352 2.424894 23 C 6.327708 5.206822 4.270279 1.429011 2.800917 24 C 5.545463 4.944573 3.764667 2.452433 2.425319 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853927 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546681 30 C 5.875430 8.224400 7.967951 12.731052 9.097488 31 C 4.534315 6.862764 6.616149 11.491817 7.770045 32 H 6.777148 7.955815 7.073291 8.927412 7.172795 33 H 5.731591 7.623503 7.225558 11.306803 8.092716 34 H 2.423632 4.173432 3.158319 7.100100 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829013 2.741459 2.729870 4.583061 2.163391 38 H 6.866424 5.069180 4.648109 2.675454 3.408064 39 H 6.187453 5.883539 4.634031 2.675956 3.408612 40 H 3.784444 4.035254 2.687819 4.592467 2.152602 41 H 4.888079 7.130898 6.269364 9.753095 6.897772 42 H 7.643366 10.059191 9.629701 13.924449 10.616715 43 H 6.521784 8.787391 8.671918 13.627368 9.876296 44 H 3.380022 5.139817 5.009007 9.885451 6.130856 45 H 2.556540 3.927148 3.540183 8.132904 4.485790 46 H 2.766994 4.796208 4.187644 8.573817 5.083992 47 H 2.690437 4.482119 4.395359 9.435812 5.582033 48 H 3.436360 5.706863 5.403216 10.241550 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036466 9.077443 9.031274 7.922575 6.712401 27 C 8.698269 9.605493 9.359303 8.137017 7.052986 28 C 10.081520 10.988720 10.717731 9.473265 8.413858 29 C 10.846818 11.853696 11.708772 10.518615 9.377776 30 C 10.332341 11.439371 11.457456 10.361852 9.131784 31 C 8.978974 10.110002 10.189889 9.146959 7.885061 32 H 7.948444 8.400358 8.132943 7.369589 6.859102 33 H 9.105661 10.072772 10.137531 9.239087 8.180541 34 H 5.103330 5.998933 5.846432 4.729982 3.535836 35 H 6.804413 8.074362 8.403206 7.546284 6.171291 36 H 2.932196 4.252799 5.275702 5.288970 4.291935 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875421 3.411257 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247782 9.040376 8.663090 7.389038 6.406332 42 H 11.923888 12.919664 12.745668 11.534805 10.415959 43 H 11.065104 12.224331 12.325167 11.275117 10.012334 44 H 7.095334 8.254072 8.567404 7.791207 6.554837 45 H 5.426122 6.526790 6.825764 6.107364 4.917504 46 H 6.440754 7.428332 7.307558 6.150628 4.920060 47 H 6.779496 7.936267 8.091759 7.127042 5.814695 48 H 7.831982 8.935015 8.935033 7.822225 6.540010 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627969 5.616666 6.436674 7.198431 7.207978 33 H 3.174176 3.707461 4.121336 4.109452 3.623713 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600774 10.033371 9.220644 37 H 8.340735 9.143955 10.514574 11.166444 10.527478 38 H 10.055759 10.629475 12.015067 12.850776 12.390341 39 H 8.144757 8.174175 9.455714 10.593245 10.578479 40 H 5.893520 6.117451 7.455324 8.467926 8.313862 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995529 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324188 3.653436 4.731991 5.436516 5.219840 47 H 4.007345 4.726430 5.637063 5.957006 5.402466 48 H 2.666408 3.192195 3.926365 4.232196 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472040 0.000000 33 H 3.117172 4.163172 0.000000 34 H 4.434974 5.040324 4.990457 0.000000 35 H 2.835357 7.123707 4.775676 3.474753 0.000000 36 H 7.860920 8.760490 8.544677 5.216188 5.207827 37 H 9.150391 8.403783 9.278443 5.631669 6.818140 38 H 11.044740 9.155392 10.910884 7.022412 8.942667 39 H 9.441242 7.423597 9.517861 5.019227 8.084090 40 H 7.126873 6.494831 7.597425 2.752263 5.630492 41 H 3.369651 5.280822 4.269647 3.172574 4.523807 42 H 3.390748 7.979684 4.876536 6.933496 6.066636 43 H 2.136503 7.996102 4.120423 6.556915 4.579106 44 H 2.813042 5.156232 2.674039 3.644859 2.556623 45 H 4.109389 4.602900 3.785350 2.558478 3.022907 46 H 4.246923 7.426668 6.270261 2.646013 3.063027 47 H 4.426128 8.601576 6.839904 3.874279 2.512201 48 H 3.062288 7.887487 5.749388 3.741837 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312236 0.000000 38 H 4.712224 2.456521 0.000000 39 H 6.302904 4.960175 4.306913 0.000000 40 H 4.764137 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804187 10.086083 7.324588 5.426036 42 H 11.096122 12.249495 13.922125 11.567825 9.485767 43 H 9.734634 11.177282 13.144212 11.543759 9.235817 44 H 6.030726 7.107269 9.061352 8.306336 6.113538 45 H 4.832532 5.528666 7.345067 6.678601 4.606695 46 H 5.807128 6.876378 8.453262 6.377316 4.041499 47 H 5.372228 6.965044 8.864996 7.545708 5.158363 48 H 6.703009 8.111959 9.924059 8.087233 5.702665 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538488 0.000000 45 H 4.566542 7.201887 6.089709 1.771813 0.000000 46 H 3.494523 6.390638 6.054389 4.766711 4.410452 47 H 4.896114 6.870054 5.981434 4.905118 4.824664 48 H 3.557314 5.128277 4.538819 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693128491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000019 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 3.77D-15 for 2588. 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 3.66D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2968 905. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000034 0.000000712 0.000000318 2 9 0.000000349 0.000001088 0.000000665 3 9 -0.000000422 0.000000340 -0.000000117 4 8 -0.000000139 -0.000000063 -0.000000028 5 7 0.000000761 -0.000000135 0.000000482 6 7 0.000000637 -0.000000568 0.000000069 7 7 0.000001130 -0.000000445 0.000000411 8 7 -0.000000147 0.000000044 -0.000000064 9 7 -0.000000369 -0.000002076 -0.000001104 10 6 0.000000942 -0.000000780 0.000000281 11 6 0.000000799 -0.000000262 0.000000410 12 6 0.000000523 0.000000267 0.000000387 13 6 0.000000000 0.000000286 0.000000162 14 6 -0.000000168 0.000000654 0.000000152 15 6 -0.000000667 0.000000825 -0.000000041 16 6 -0.000000218 0.000000470 0.000000143 17 6 -0.000000028 0.000000261 0.000000103 18 6 -0.000000120 -0.000000044 -0.000000150 19 6 -0.000000542 -0.000001605 -0.000001115 20 6 -0.000000196 -0.000000478 -0.000000386 21 6 -0.000000027 -0.000000679 -0.000000242 22 6 -0.000000055 -0.000001085 -0.000000518 23 6 -0.000000232 -0.000001333 -0.000000747 24 6 -0.000000438 -0.000001144 -0.000000648 25 6 -0.000000382 -0.000000718 -0.000000550 26 6 -0.000000026 0.000000537 0.000000182 27 6 -0.000000221 0.000000343 0.000000041 28 6 -0.000000264 0.000000552 0.000000056 29 6 -0.000000103 0.000000895 0.000000329 30 6 0.000000064 0.000001098 0.000000566 31 6 0.000000112 0.000000906 0.000000459 32 1 0.000001032 -0.000001123 0.000000132 33 1 0.000000924 0.000000207 0.000000622 34 1 -0.000000160 -0.000000112 -0.000000190 35 1 -0.000000020 0.000000932 0.000000391 36 1 -0.000000013 0.000000276 0.000000123 37 1 0.000000111 -0.000000489 -0.000000122 38 1 0.000000000 -0.000001184 -0.000000526 39 1 -0.000000627 -0.000001299 -0.000000953 40 1 -0.000000494 -0.000000600 -0.000000565 41 1 -0.000000339 0.000000059 -0.000000173 42 1 -0.000000148 0.000001052 0.000000360 43 1 0.000000207 0.000001390 0.000000719 44 1 0.000000642 0.000000449 0.000000616 45 1 0.000000525 0.000000034 0.000000301 46 1 -0.000000779 0.000000533 -0.000000235 47 1 -0.000000772 0.000001033 -0.000000024 48 1 -0.000000678 0.000000977 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000605 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 0.000000034 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= 6.37D-12 DEPred=-1.14D-11 R=-5.61D-01 Trust test=-5.61D-01 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 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 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.45770239D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 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2.09545 A59 2.09359 0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 0.00000 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0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-1.077801D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979386 6.699118 2 9 0 -1.993587 10.817062 2.790058 3 9 0 2.391072 9.345639 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110959 11.214344 5.090830 6 7 0 2.125212 10.941048 5.939623 7 7 0 2.681800 12.650505 4.565857 8 7 0 -0.489284 7.380114 6.492279 9 7 0 3.766241 4.199940 11.972470 10 6 0 3.039719 11.827058 5.584922 11 6 0 1.460333 12.231167 4.281558 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277651 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681995 11.262305 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110551 6.363032 10.063671 22 6 0 0.820047 5.787207 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265950 5.345821 9.012366 25 6 0 1.325537 5.921053 8.171990 26 6 0 0.071671 9.646019 2.730611 27 6 0 1.188203 9.284994 1.974452 28 6 0 1.302793 9.709722 0.659449 29 6 0 0.338849 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883996 6.085717 33 1 0 0.802745 12.631564 3.522651 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979286 4.143888 36 1 0 -2.733834 7.069993 8.960795 37 1 0 -1.020647 6.776446 10.485649 38 1 0 0.630872 5.739956 11.979858 39 1 0 3.190929 4.948813 8.607959 40 1 0 1.514055 5.969915 7.105433 41 1 0 1.960916 8.672304 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566286 11.471870 0.357104 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489829 6.497034 3.635493 47 1 0 -2.264918 6.519244 3.637494 48 1 0 -1.371370 7.427252 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927242 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795711 0.000000 5 N 5.446912 3.884533 5.610138 2.852276 0.000000 6 N 5.938295 5.186486 6.196150 3.086756 1.350499 7 N 7.632945 5.326746 5.677700 4.515292 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349247 12.699552 13.141905 9.011521 10.178868 10 C 7.218611 5.845128 6.183615 4.073984 2.083184 11 C 6.596211 4.019183 5.280449 3.826615 1.345701 12 C 4.088699 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848501 15 C 3.715551 3.808705 5.597530 2.963482 5.059244 16 C 1.737249 4.233738 7.162075 2.932752 4.268475 17 C 1.714649 6.346261 9.526209 4.977269 5.927365 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242483 7.976887 9.179127 20 C 3.982879 7.642662 9.472170 4.749097 6.060088 21 C 4.699297 8.734394 10.829250 6.071741 7.053826 22 C 6.073851 9.959736 11.624699 6.958691 7.964597 23 C 6.764699 10.225749 11.204477 6.763508 8.011892 24 C 6.297188 9.316397 9.899009 5.607050 7.152063 25 C 4.981853 7.997042 8.962584 4.469170 6.128501 26 C 5.267918 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666083 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611307 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920110 6.824063 4.796505 3.125377 33 H 6.777327 3.413002 5.101442 4.320113 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746160 11.360710 6.574324 7.303613 38 H 6.770153 10.822071 12.673485 7.979725 8.812385 39 H 7.122453 9.755179 9.735939 5.795225 7.480197 40 H 4.926382 7.377049 7.952750 3.622188 5.632509 41 H 6.561039 4.513746 2.589579 2.251079 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150927 2.316399 6.159082 3.361913 2.072229 45 H 3.497180 3.845946 6.772779 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463572 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452109 6.445456 0.000000 9 N 9.194061 11.289197 7.632529 0.000000 10 C 1.321798 1.358184 5.749128 9.975045 0.000000 11 C 2.203554 1.322366 5.676356 11.356406 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298086 4.422531 2.970542 10.011832 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733514 15 C 5.743590 6.945539 3.172206 10.364954 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038064 8.044177 2.306733 7.760541 7.353777 18 C 5.252272 7.378216 1.378668 6.862484 6.559763 19 C 8.260711 10.412934 6.486681 1.163207 9.126228 20 C 5.642871 7.882507 2.462903 5.393135 6.868942 21 C 6.554742 8.806560 3.732658 4.832391 7.735565 22 C 7.280034 9.531830 4.877856 3.510297 8.354278 23 C 7.206583 9.422234 5.089873 2.592218 8.190274 24 C 6.384992 8.561704 4.252117 3.510859 7.372416 25 C 5.551873 7.754300 2.871213 4.833520 6.671749 26 C 4.023915 4.382674 4.427092 11.345554 4.659757 27 C 4.398076 4.502540 5.182016 11.509318 4.788078 28 C 5.483865 5.080343 6.531503 12.822274 5.635629 29 C 6.176470 5.530729 7.208145 13.915481 6.306679 30 C 5.916761 5.429108 6.690577 13.790394 6.209232 31 C 4.909447 4.874154 5.366030 12.572104 5.435022 32 H 2.101052 2.151162 6.370071 9.682555 1.081941 33 H 3.232416 2.149299 6.169745 12.299351 3.147101 34 H 3.261640 5.056509 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908175 8.932340 3.350784 7.717407 8.207320 37 H 6.921466 9.124507 4.073545 5.635895 8.124800 38 H 8.109800 10.340668 5.835957 3.493170 9.151533 39 H 6.645498 8.712856 4.891962 3.494528 7.514776 40 H 5.142450 7.241779 2.525468 5.647407 6.240651 41 H 4.189414 4.576451 4.923846 10.699614 4.596015 42 H 7.124382 6.257630 8.281162 14.916465 7.132408 43 H 6.713676 6.094999 7.452702 14.704881 6.976498 44 H 3.262706 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752448 46 H 5.647718 6.984985 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470413 10.546367 7.752711 48 H 6.086796 6.954802 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789562 4.817748 3.915583 4.672554 18 C 6.680886 4.387788 4.270168 3.670775 4.346705 19 C 10.393929 8.972060 8.928114 8.919972 9.263386 20 C 7.399987 5.369005 5.282848 4.933551 5.478301 21 C 8.386627 6.411886 6.528377 6.146314 6.769076 22 C 9.268717 7.492009 7.594973 7.344614 7.885200 23 C 9.275046 7.683406 7.629075 7.543388 7.934278 24 C 8.392708 6.839685 6.597965 6.599050 6.872939 25 C 7.414254 5.641181 5.342743 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751897 3.587976 2.534604 3.622778 3.664327 28 C 4.416127 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874321 5.925275 34 H 4.413546 2.665743 1.923669 2.470586 3.066013 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747486 5.877041 4.951741 5.671676 37 H 8.625543 6.564918 6.820716 6.312899 7.046796 38 H 10.103844 8.352774 8.556531 8.275335 8.863584 39 H 8.645541 7.296850 6.939101 7.074749 7.214821 40 H 6.868802 5.155107 4.627091 4.613641 4.791242 41 H 4.046703 3.828658 2.726203 3.862672 3.817609 42 H 5.547964 6.138367 5.438428 6.176510 6.056794 43 H 5.013810 5.081043 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732847 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403227 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764667 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519816 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907454 9.546682 30 C 5.875430 8.224403 7.967953 12.731051 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955806 7.073275 8.927372 7.172772 33 H 5.731593 7.623520 7.225563 11.306786 8.092714 34 H 2.423631 4.173432 3.158319 7.100099 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940728 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616715 43 H 6.521785 8.787394 8.671920 13.627367 9.876298 44 H 3.380031 5.139834 5.009018 9.885453 6.130865 45 H 2.556541 3.927158 3.540190 8.132906 4.485796 46 H 2.766994 4.796204 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435817 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036478 9.077453 9.031273 7.922564 6.712389 27 C 8.698280 9.605502 9.359302 8.137005 7.052973 28 C 10.081531 10.988729 10.717730 9.473253 8.413846 29 C 10.846829 11.853706 11.708772 10.518604 9.377764 30 C 10.332353 11.439381 11.457456 10.361841 9.131773 31 C 8.978987 10.110012 10.189889 9.146948 7.885050 32 H 7.948451 8.400357 8.132908 7.369521 6.859039 33 H 9.105687 10.072791 10.137519 9.239047 8.180502 34 H 5.103341 5.998941 5.846432 4.729971 3.535822 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932191 4.252797 5.275705 5.288976 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663089 7.389025 6.406318 42 H 11.923899 12.919674 12.745668 11.534794 10.415948 43 H 11.065117 12.224342 12.325167 11.275108 10.012324 44 H 7.095362 8.254095 8.567408 7.791194 6.554823 45 H 5.426150 6.526812 6.825768 6.107349 4.917485 46 H 6.440751 7.428331 7.307564 6.150640 4.920072 47 H 6.779487 7.936261 8.091763 7.127056 5.814710 48 H 7.831980 8.935015 8.935037 7.822234 6.540018 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627983 5.616685 6.436699 7.198456 7.208000 33 H 3.174157 3.707429 4.121303 4.109428 3.623703 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220647 37 H 8.340757 9.143976 10.514595 11.166466 10.527501 38 H 10.055775 10.629490 12.015082 12.850792 12.390357 39 H 8.144737 8.174153 9.455693 10.593225 10.578460 40 H 5.893495 6.117425 7.455300 8.467904 8.313841 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995525 4.059895 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653433 4.731987 5.436512 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163173 0.000000 34 H 4.434974 5.040314 4.990437 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760481 8.544698 5.216189 5.207826 37 H 9.150414 8.403818 9.278497 5.631688 6.818149 38 H 11.044757 9.155411 10.910919 7.022425 8.942672 39 H 9.441223 7.423500 9.517796 5.019207 8.084084 40 H 7.126851 6.494739 7.597358 2.752231 5.630486 41 H 3.369651 5.280838 4.269611 3.172575 4.523807 42 H 3.390748 7.979712 4.876513 6.933496 6.066637 43 H 2.136503 7.996124 4.120423 6.556915 4.579108 44 H 2.813039 5.156231 2.674049 3.644859 2.556626 45 H 4.109387 4.602896 3.785355 2.558479 3.022901 46 H 4.246920 7.426668 6.270242 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749375 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312220 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302913 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804207 10.086098 7.324565 5.426008 42 H 11.096124 12.249516 13.922141 11.567805 9.485746 43 H 9.734638 11.177305 13.144229 11.543741 9.235797 44 H 6.030744 7.107316 9.061385 8.306308 6.113506 45 H 4.832543 5.528713 7.345100 6.678572 4.606656 46 H 5.807123 6.876371 8.453258 6.377333 4.041520 47 H 5.372219 6.965026 8.864983 7.545730 5.158391 48 H 6.703003 8.111956 9.924057 8.087244 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390634 6.054386 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824663 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695101731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000019 -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 4.00D-15 for 1644. 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 4.22D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3137 1508. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000024 0.000000701 0.000000308 2 9 0.000000273 0.000001110 0.000000678 3 9 -0.000000470 0.000000361 -0.000000097 4 8 -0.000000137 -0.000000028 -0.000000196 5 7 0.000000553 -0.000000128 0.000000146 6 7 0.000000949 -0.000000670 0.000000449 7 7 0.000000832 -0.000000667 0.000000435 8 7 -0.000000178 0.000000058 -0.000000141 9 7 -0.000000408 -0.000002059 -0.000001133 10 6 0.000000942 -0.000000675 0.000000078 11 6 0.000001153 0.000000157 0.000000521 12 6 0.000000400 0.000000033 0.000000352 13 6 0.000000064 0.000000330 0.000000171 14 6 -0.000000184 0.000000645 0.000000207 15 6 -0.000000608 0.000000802 -0.000000011 16 6 -0.000000157 0.000000469 0.000000031 17 6 -0.000000048 0.000000286 0.000000069 18 6 -0.000000202 -0.000000079 0.000000037 19 6 -0.000000420 -0.000001679 -0.000001025 20 6 -0.000000181 -0.000000482 -0.000000276 21 6 -0.000000036 -0.000000633 -0.000000331 22 6 -0.000000026 -0.000001067 -0.000000558 23 6 -0.000000319 -0.000001299 -0.000000697 24 6 -0.000000477 -0.000001147 -0.000000742 25 6 -0.000000373 -0.000000767 -0.000000545 26 6 -0.000000010 0.000000529 0.000000275 27 6 -0.000000169 0.000000342 -0.000000020 28 6 -0.000000250 0.000000530 0.000000088 29 6 -0.000000109 0.000000911 0.000000347 30 6 0.000000120 0.000001090 0.000000475 31 6 0.000000111 0.000000933 0.000000458 32 1 0.000000973 -0.000001148 0.000000106 33 1 0.000000902 0.000000158 0.000000671 34 1 -0.000000178 -0.000000159 -0.000000122 35 1 -0.000000043 0.000000934 0.000000384 36 1 0.000000058 0.000000264 0.000000129 37 1 0.000000128 -0.000000433 -0.000000136 38 1 0.000000025 -0.000001157 -0.000000511 39 1 -0.000000632 -0.000001342 -0.000000948 40 1 -0.000000534 -0.000000612 -0.000000602 41 1 -0.000000318 0.000000050 -0.000000166 42 1 -0.000000147 0.000001039 0.000000382 43 1 0.000000199 0.000001382 0.000000737 44 1 0.000000634 0.000000487 0.000000552 45 1 0.000000532 0.000000058 0.000000404 46 1 -0.000000793 0.000000538 -0.000000244 47 1 -0.000000788 0.000001033 -0.000000016 48 1 -0.000000677 0.000001002 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 RMS 0.000000608 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 0.000000045 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= 4.18D-11 DEPred=-1.08D-11 R=-3.88D+00 Trust test=-3.88D+00 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 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 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-3.51198900D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 -0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 -0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 -0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11215 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 -0.00000 0.00000 0.00000 0.00000 2.14388 A41 2.15705 0.00000 0.00000 -0.00000 -0.00000 2.15705 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 0.00000 -0.00000 -0.00000 2.24930 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11524 -0.00000 0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07542 0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09904 -0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 -0.00000 0.00000 -0.00000 -0.00000 2.09545 A59 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A60 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A66 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10125 0.00000 0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 -0.00000 0.00000 0.00000 0.00000 2.06962 A73 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A74 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A75 2.06190 0.00000 0.00000 -0.00000 -0.00000 2.06190 A76 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A77 2.11967 -0.00000 0.00000 0.00000 0.00000 2.11967 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11911 0.00000 0.00000 0.00000 0.00000 2.11911 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08132 A81 2.08307 0.00000 0.00000 0.00000 0.00000 2.08307 A82 2.05228 -0.00000 0.00000 -0.00000 -0.00000 2.05228 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14198 0.00000 0.00000 0.00000 0.00000 3.14198 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11675 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11245 -0.00000 0.00000 0.00000 0.00000 -3.11245 D5 1.28153 -0.00000 0.00000 0.00000 0.00000 1.28153 D6 -0.82131 0.00000 0.00000 0.00000 0.00000 -0.82131 D7 -2.92051 -0.00000 0.00000 0.00000 0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11642 -0.00000 0.00000 0.00000 0.00000 3.11642 D10 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D11 -3.13235 0.00000 0.00000 0.00000 0.00000 -3.13235 D12 -3.11433 0.00000 0.00000 -0.00000 -0.00000 -3.11433 D13 0.03879 -0.00000 0.00000 -0.00000 -0.00000 0.03879 D14 -1.55501 0.00000 0.00000 0.00001 0.00001 -1.55499 D15 2.58200 0.00000 0.00000 0.00002 0.00002 2.58201 D16 0.54350 0.00000 0.00000 0.00002 0.00002 0.54352 D17 1.55411 0.00000 0.00000 0.00002 0.00002 1.55413 D18 -0.59207 0.00000 0.00000 0.00002 0.00002 -0.59205 D19 -2.63056 0.00000 0.00000 0.00002 0.00002 -2.63054 D20 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00194 -0.00000 0.00000 -0.00000 -0.00000 0.00194 D25 3.13150 -0.00000 0.00000 0.00000 0.00000 3.13150 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12396 -0.00000 0.00000 -0.00001 -0.00001 -3.12396 D28 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D30 0.92915 0.00000 0.00000 0.00001 0.00001 0.92916 D31 3.04369 0.00000 0.00000 0.00001 0.00001 3.04370 D32 -1.12534 0.00000 0.00000 0.00001 0.00001 -1.12533 D33 3.05757 0.00000 0.00000 0.00001 0.00001 3.05758 D34 -1.11107 0.00000 0.00000 0.00001 0.00001 -1.11106 D35 1.00308 0.00000 0.00000 0.00001 0.00001 1.00309 D36 -1.13879 0.00000 0.00000 0.00001 0.00001 -1.13878 D37 0.97575 0.00000 0.00000 0.00001 0.00001 0.97576 D38 3.08990 0.00000 0.00000 0.00001 0.00001 3.08991 D39 -1.05793 0.00000 0.00000 0.00000 0.00000 -1.05793 D40 1.07178 0.00000 0.00000 0.00000 0.00000 1.07178 D41 3.13584 -0.00000 0.00000 0.00000 0.00000 3.13584 D42 3.11586 0.00000 0.00000 0.00000 0.00000 3.11586 D43 -1.03762 0.00000 0.00000 0.00000 0.00000 -1.03761 D44 1.02644 -0.00000 0.00000 0.00000 0.00000 1.02645 D45 1.00841 0.00000 0.00000 0.00000 0.00000 1.00841 D46 3.13812 0.00000 0.00000 0.00000 0.00000 3.13812 D47 -1.08101 -0.00000 0.00000 0.00000 0.00000 -1.08100 D48 -0.01089 -0.00000 0.00000 -0.00000 -0.00000 -0.01089 D49 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D50 2.07147 0.00000 0.00000 -0.00000 -0.00000 2.07147 D51 -1.05710 0.00000 0.00000 -0.00000 -0.00000 -1.05710 D52 -2.10969 -0.00000 0.00000 -0.00000 -0.00000 -2.10969 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00833 -0.00000 0.00000 0.00000 0.00000 1.00833 D55 3.10322 -0.00000 0.00000 0.00000 0.00000 3.10322 D56 -1.09004 -0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13136 0.00000 0.00000 0.00000 0.00000 -1.13136 D58 0.96352 0.00000 0.00000 0.00000 0.00000 0.96352 D59 3.05346 0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08729 -0.00000 0.00000 0.00000 0.00000 3.08729 D61 -1.10100 -0.00000 0.00000 0.00000 0.00000 -1.10100 D62 0.98893 -0.00000 0.00000 0.00000 0.00000 0.98893 D63 2.36268 -0.00000 0.00000 -0.00001 -0.00001 2.36267 D64 -0.80738 -0.00000 0.00000 -0.00001 -0.00001 -0.80739 D65 -1.76931 -0.00000 0.00000 -0.00001 -0.00001 -1.76932 D66 1.34381 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-0.00000 0.01324 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000028 0.000004 NO Predicted change in Energy=-1.461683D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965469 7.979392 6.699118 2 9 0 -1.993586 10.817056 2.790058 3 9 0 2.391085 9.345651 -0.041696 4 8 0 1.083798 8.428310 4.480286 5 7 0 1.110950 11.214351 5.090828 6 7 0 2.125217 10.941053 5.939604 7 7 0 2.681766 12.650539 4.565857 8 7 0 -0.489283 7.380105 6.492276 9 7 0 3.766230 4.199919 11.972468 10 6 0 3.039709 11.827080 5.584904 11 6 0 1.460301 12.231192 4.281569 12 6 0 -0.109733 10.439014 5.114067 13 6 0 -0.053225 9.196318 4.182439 14 6 0 -1.352497 8.344416 4.379582 15 6 0 -1.369600 7.119271 3.455852 16 6 0 -1.475247 7.895609 5.810156 17 6 0 -2.183635 7.277658 8.054229 18 6 0 -0.864002 7.030442 7.772138 19 6 0 2.981159 4.681978 11.262304 20 6 0 0.123673 6.433769 8.681939 21 6 0 -0.110532 6.363071 10.063676 22 6 0 0.820065 5.787242 10.912892 23 6 0 2.016350 5.273837 10.389998 24 6 0 2.265925 5.345769 9.012360 25 6 0 1.325515 5.921005 8.171984 26 6 0 0.071676 9.646019 2.730613 27 6 0 1.188212 9.284998 1.974457 28 6 0 1.302803 9.709729 0.659454 29 6 0 0.338858 10.493385 0.044096 30 6 0 -0.779687 10.860659 0.785681 31 6 0 -0.892152 10.436132 2.099933 32 1 0 3.997086 11.884021 6.085687 33 1 0 0.802696 12.631593 3.522677 34 1 0 0.898811 7.980881 5.329979 35 1 0 -2.210898 8.979276 4.143882 36 1 0 -2.733829 7.070004 8.960798 37 1 0 -1.020609 6.776523 10.485657 38 1 0 0.630905 5.740024 11.979868 39 1 0 3.190887 4.948724 8.607949 40 1 0 1.514017 5.969836 7.105422 41 1 0 1.960926 8.672310 2.421532 42 1 0 0.461938 10.806432 -0.986568 43 1 0 -1.566282 11.471867 0.357106 44 1 0 -0.941656 11.087912 4.835978 45 1 0 -0.251920 10.115134 6.146432 46 1 0 -0.489816 6.497028 3.635495 47 1 0 -2.264905 6.519235 3.637489 48 1 0 -1.371354 7.427244 2.407450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927235 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795710 0.000000 5 N 5.446903 3.884525 5.610133 2.852284 0.000000 6 N 5.938298 5.186478 6.196124 3.086752 1.350499 7 N 7.632934 5.326729 5.677704 4.515311 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384774 9 N 9.349246 12.699553 13.141908 9.011523 10.178887 10 C 7.218610 5.845115 6.183594 4.073991 2.083184 11 C 6.596194 4.019169 5.280467 3.826637 1.345701 12 C 4.088686 3.015433 5.833647 2.422628 1.446290 13 C 4.036799 2.886264 4.882650 1.404054 2.500587 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715559 3.808707 5.597532 2.963479 5.059245 16 C 1.737249 4.233736 7.162075 2.932752 4.268477 17 C 1.714649 6.346255 9.526209 4.977267 5.927359 18 C 2.543234 6.358894 8.775636 4.072376 5.347425 19 C 8.188894 11.583014 12.242485 7.976889 9.179144 20 C 3.982879 7.642660 9.472171 4.749097 6.060095 21 C 4.699298 8.734380 10.829239 6.071728 7.053804 22 C 6.073852 9.959724 11.624689 6.958680 7.964582 23 C 6.764698 10.225749 11.204479 6.763509 8.011907 24 C 6.297185 9.316408 9.899023 5.607066 7.152107 25 C 4.981850 7.997054 8.962599 4.469188 6.128545 26 C 5.267915 2.374904 3.627062 2.359779 3.018339 27 C 6.424959 3.624395 2.348501 2.650282 3.666080 28 C 7.595377 4.078214 1.344813 4.035932 4.683778 29 C 7.843982 3.617370 2.352932 4.949672 5.156106 30 C 6.931672 2.343710 3.610207 4.799895 4.715283 31 C 5.611302 1.354449 4.068829 3.688062 3.682865 32 H 8.006222 6.920096 6.824030 4.796508 3.125377 33 H 6.777302 3.412986 5.101485 4.320141 2.136046 34 H 4.099658 4.781322 5.739719 0.977953 3.249234 35 H 2.845765 2.292923 6.231496 3.357343 4.114237 36 H 2.448641 7.257162 10.606047 6.041048 6.850884 37 H 4.423488 8.746133 11.360689 6.574300 7.303563 38 H 6.770155 10.822052 12.673468 7.979707 8.812353 39 H 7.122450 9.755200 9.735965 5.795252 7.480264 40 H 4.926377 7.377072 7.952778 3.622227 5.632583 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994052 6.125550 43 H 7.374024 2.555508 4.510054 5.769469 5.444448 44 H 4.150904 2.316400 6.159087 3.361913 2.072228 45 H 3.497171 3.845951 6.772777 2.721315 2.044503 46 H 4.208568 4.651744 5.471378 2.630548 5.189757 47 H 3.463585 4.388966 6.572920 3.945718 5.962609 48 H 4.611343 3.467620 4.882064 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452124 6.445472 0.000000 9 N 9.194089 11.289239 7.632528 0.000000 10 C 1.321798 1.358184 5.749147 9.975089 0.000000 11 C 2.203554 1.322365 5.676367 11.356434 2.087228 12 C 2.434863 3.603310 3.376454 10.049232 3.473816 13 C 3.298081 4.422536 2.970542 10.011833 4.295818 14 C 4.612015 5.903615 2.477601 10.051375 5.733517 15 C 5.743587 6.945545 3.172202 10.364947 6.792520 16 C 4.717502 6.437266 1.305051 8.894116 5.990995 17 C 6.038072 8.044172 2.306734 7.760539 7.353783 18 C 5.252285 7.378224 1.378668 6.862483 6.559778 19 C 8.260738 10.412972 6.486680 1.163207 9.126268 20 C 5.642889 7.882525 2.462903 5.393134 6.868966 21 C 6.554728 8.806542 3.732654 4.832391 7.735554 22 C 7.280027 9.531822 4.877853 3.510297 8.354276 23 C 7.206608 9.422267 5.089872 2.592218 8.190310 24 C 6.385048 8.561774 4.252119 3.510859 7.372488 25 C 5.551930 7.754366 2.871216 4.833519 6.671818 26 C 4.023899 4.382674 4.427093 11.345555 4.659745 27 C 4.398055 4.502546 5.182017 11.509320 4.788063 28 C 5.483840 5.080343 6.531503 12.822276 5.635608 29 C 6.176447 5.530719 7.208145 13.915483 6.306655 30 C 5.916743 5.429093 6.690576 13.790396 6.209210 31 C 4.909433 4.874143 5.366030 12.572105 5.435005 32 H 2.101052 2.151162 6.370092 9.682609 1.081941 33 H 3.232417 2.149299 6.169753 12.299375 3.147101 34 H 3.261646 5.056532 1.907530 8.163359 4.409271 35 H 5.086755 6.131427 3.322087 10.947835 6.144542 36 H 6.908181 8.932332 3.350784 7.717403 8.207324 37 H 6.921426 9.124455 4.073538 5.635896 8.124757 38 H 8.109776 10.340638 5.835953 3.493170 9.151510 39 H 6.645579 8.712959 4.891966 3.494528 7.514880 40 H 5.142539 7.241880 2.525474 5.647407 6.240754 41 H 4.189393 4.576466 4.923847 10.699616 4.596005 42 H 7.124358 6.257618 8.281162 14.916467 7.132382 43 H 6.713658 6.094979 7.452701 14.704882 6.976475 44 H 3.262709 3.955245 4.086049 10.978986 4.118073 45 H 2.525015 4.187243 2.767008 9.223774 3.752451 46 H 5.647714 6.984998 2.990155 9.638245 6.683352 47 H 6.642694 7.932485 3.470410 10.546359 7.752714 48 H 6.086787 6.954805 4.179244 11.326958 6.993729 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392793 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901007 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969524 2.522588 1.504339 2.481252 17 C 7.214480 4.789550 4.817744 3.915583 4.672560 18 C 6.680887 4.387782 4.270166 3.670775 4.346705 19 C 10.393955 8.972062 8.928115 8.919970 9.263379 20 C 7.399996 5.369001 5.282846 4.933550 5.478299 21 C 8.386603 6.411859 6.528362 6.146309 6.769079 22 C 9.268703 7.491988 7.594961 7.344610 7.885201 23 C 9.275068 7.683406 7.629075 7.543386 7.934272 24 C 8.392763 6.839707 6.597978 6.599052 6.872928 25 C 7.414307 5.641205 5.342758 5.237077 5.562498 26 C 3.319165 2.518453 1.525002 2.538019 2.997950 27 C 3.751913 3.587975 2.534604 3.622779 3.664329 28 C 4.416140 4.729767 3.809702 4.770121 4.655325 29 C 4.715271 5.090069 4.354538 5.125933 5.093481 30 C 4.372314 4.400176 3.851719 4.424445 4.634198 31 C 3.676385 3.114031 2.564716 3.127938 3.614974 32 H 3.132195 4.460723 5.220260 6.637592 7.643310 33 H 1.081055 2.858750 3.601250 4.874324 5.925287 34 H 4.413567 2.665745 1.923670 2.470586 3.066009 35 H 4.906283 2.736236 2.168904 1.093369 2.154248 36 H 8.131652 5.747473 5.877037 4.951741 5.671683 37 H 8.625488 6.564870 6.820689 6.312890 7.046803 38 H 10.103809 8.352740 8.556512 8.275329 8.863588 39 H 8.645624 7.296888 6.939124 7.074753 7.214805 40 H 6.868887 5.155154 4.627123 4.613646 4.791223 41 H 4.046727 3.828657 2.726203 3.862673 3.817611 42 H 5.547966 6.138367 5.438428 6.176510 6.056797 43 H 5.013799 5.081043 4.701132 5.099703 5.346588 44 H 2.717325 1.091099 2.189646 2.811380 4.223505 45 H 3.299563 1.091280 2.177377 2.732850 4.178950 46 H 6.091059 4.227279 2.788534 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882899 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433011 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722663 3.028548 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452351 2.424894 23 C 6.327708 5.206821 4.270278 1.429010 2.800917 24 C 5.545464 4.944573 3.764667 2.452433 2.425318 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290604 6.763101 27 C 4.872064 7.236186 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853927 8.745429 29 C 6.579276 8.992558 8.553449 12.907455 9.546681 30 C 5.875429 8.224400 7.967951 12.731052 9.097488 31 C 4.534315 6.862763 6.616149 11.491817 7.770045 32 H 6.777150 7.955818 7.073296 8.927424 7.172802 33 H 5.731590 7.623500 7.225558 11.306807 8.092717 34 H 2.423632 4.173431 3.158319 7.100100 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607623 2.940727 37 H 4.829012 2.741461 2.729869 4.583061 2.163391 38 H 6.866423 5.069181 4.648109 2.675454 3.408064 39 H 6.187453 5.883538 4.634031 2.675956 3.408612 40 H 3.784444 4.035253 2.687818 4.592466 2.152602 41 H 4.888080 7.130898 6.269364 9.753095 6.897772 42 H 7.643366 10.059191 9.629702 13.924449 10.616715 43 H 6.521784 8.787390 8.671918 13.627368 9.876296 44 H 3.380020 5.139813 5.009005 9.885450 6.130855 45 H 2.556540 3.927147 3.540182 8.132904 4.485790 46 H 2.766994 4.796209 4.187644 8.573814 5.083991 47 H 2.690437 4.482121 4.395359 9.435809 5.582032 48 H 3.436360 5.706864 5.403216 10.241548 6.526202 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036464 9.077441 9.031274 7.922577 6.712403 27 C 8.698267 9.605491 9.359303 8.137019 7.052988 28 C 10.081519 10.988719 10.717731 9.473267 8.413860 29 C 10.846816 11.853695 11.708772 10.518617 9.377777 30 C 10.332340 11.439369 11.457456 10.361853 9.131786 31 C 8.978972 10.110001 10.189889 9.146961 7.885062 32 H 7.948447 8.400363 8.132953 7.369605 6.859116 33 H 9.105658 10.072771 10.137535 9.239095 8.180548 34 H 5.103329 5.998931 5.846433 4.729984 3.535839 35 H 6.804412 8.074362 8.403206 7.546284 6.171292 36 H 2.932197 4.252800 5.275702 5.288969 4.291935 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875421 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247780 9.040375 8.663090 7.389040 6.406334 42 H 11.923886 12.919663 12.745668 11.534807 10.415960 43 H 11.065103 12.224330 12.325167 11.275119 10.012336 44 H 7.095330 8.254069 8.567403 7.791210 6.554840 45 H 5.426119 6.526787 6.825764 6.107367 4.917507 46 H 6.440754 7.428331 7.307556 6.150625 4.920057 47 H 6.779498 7.936268 8.091758 7.127039 5.814692 48 H 7.831982 8.935014 8.935031 7.822223 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627967 5.616662 6.436669 7.198425 7.207973 33 H 3.174178 3.707466 4.121340 4.109454 3.623712 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766228 4.043986 5.002089 5.059844 4.106760 36 H 7.302186 8.312495 9.600774 10.033371 9.220644 37 H 8.340731 9.143952 10.514571 11.166441 10.527475 38 H 10.055757 10.629472 12.015064 12.850774 12.390338 39 H 8.144760 8.174178 9.455717 10.593248 10.578482 40 H 5.893524 6.117455 7.455328 8.467929 8.313865 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745626 3.996891 4.937645 4.995530 4.059899 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324188 3.653437 4.731992 5.436517 5.219840 47 H 4.007345 4.726430 5.637064 5.957007 5.402467 48 H 2.666408 3.192196 3.926365 4.232196 3.842986 31 32 33 34 35 31 C 0.000000 32 H 6.472036 0.000000 33 H 3.117172 4.163172 0.000000 34 H 4.434974 5.040327 4.990460 0.000000 35 H 2.835356 7.123707 4.775674 3.474753 0.000000 36 H 7.860920 8.760493 8.544673 5.216188 5.207827 37 H 9.150388 8.403781 9.278436 5.631666 6.818139 38 H 11.044738 9.155394 10.910880 7.022410 8.942666 39 H 9.441245 7.423618 9.517873 5.019230 8.084090 40 H 7.126877 6.494850 7.597437 2.752269 5.630493 41 H 3.369651 5.280820 4.269653 3.172574 4.523807 42 H 3.390748 7.979677 4.876538 6.933496 6.066636 43 H 2.136503 7.996097 4.120420 6.556915 4.579106 44 H 2.813043 5.156232 2.674038 3.644858 2.556622 45 H 4.109390 4.602901 3.785349 2.558478 3.022908 46 H 4.246924 7.426669 6.270263 2.646012 3.063027 47 H 4.426129 8.601577 6.839904 3.874278 2.512201 48 H 3.062288 7.887486 5.749389 3.741837 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312239 0.000000 38 H 4.712225 2.456521 0.000000 39 H 6.302903 4.960175 4.306913 0.000000 40 H 4.764136 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804185 10.086081 7.324591 5.426041 42 H 11.096122 12.249492 13.922123 11.567828 9.485771 43 H 9.734634 11.177279 13.144210 11.543762 9.235820 44 H 6.030722 7.107262 9.061347 8.306341 6.113543 45 H 4.832530 5.528660 7.345062 6.678605 4.606701 46 H 5.807129 6.876378 8.453262 6.377312 4.041494 47 H 5.372230 6.965047 8.864997 7.545703 5.158358 48 H 6.703010 8.111960 9.924059 8.087230 5.702662 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482150 5.995945 4.538489 0.000000 45 H 4.566542 7.201887 6.089710 1.771813 0.000000 46 H 3.494523 6.390639 6.054390 4.766711 4.410452 47 H 4.896114 6.870054 5.981434 4.905117 4.824665 48 H 3.557314 5.128278 4.538820 4.413942 4.738974 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692580871 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 4.44D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2404 2225. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3152 1521. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000017 0.000000717 0.000000325 2 9 0.000000363 0.000001084 0.000000659 3 9 -0.000000411 0.000000336 -0.000000125 4 8 -0.000000139 -0.000000061 -0.000000017 5 7 0.000000770 -0.000000168 0.000000535 6 7 0.000000588 -0.000000526 -0.000000006 7 7 0.000001218 -0.000000404 0.000000422 8 7 -0.000000142 0.000000048 -0.000000068 9 7 -0.000000388 -0.000002064 -0.000001122 10 6 0.000000933 -0.000000812 0.000000311 11 6 0.000000719 -0.000000341 0.000000420 12 6 0.000000566 0.000000309 0.000000389 13 6 -0.000000004 0.000000310 0.000000162 14 6 -0.000000170 0.000000650 0.000000151 15 6 -0.000000675 0.000000825 -0.000000046 16 6 -0.000000205 0.000000446 0.000000201 17 6 -0.000000030 0.000000264 0.000000095 18 6 -0.000000105 -0.000000036 -0.000000198 19 6 -0.000000446 -0.000001662 -0.000001028 20 6 -0.000000198 -0.000000473 -0.000000402 21 6 -0.000000057 -0.000000669 -0.000000236 22 6 -0.000000118 -0.000001057 -0.000000497 23 6 -0.000000223 -0.000001338 -0.000000745 24 6 -0.000000438 -0.000001133 -0.000000718 25 6 -0.000000383 -0.000000708 -0.000000586 26 6 -0.000000028 0.000000536 0.000000160 27 6 -0.000000241 0.000000345 0.000000062 28 6 -0.000000263 0.000000551 0.000000061 29 6 -0.000000106 0.000000897 0.000000321 30 6 0.000000053 0.000001097 0.000000584 31 6 0.000000123 0.000000894 0.000000469 32 1 0.000001046 -0.000001119 0.000000138 33 1 0.000000908 0.000000227 0.000000596 34 1 -0.000000161 -0.000000113 -0.000000192 35 1 -0.000000016 0.000000930 0.000000390 36 1 -0.000000021 0.000000277 0.000000130 37 1 0.000000114 -0.000000496 -0.000000125 38 1 -0.000000006 -0.000001188 -0.000000510 39 1 -0.000000614 -0.000001300 -0.000000960 40 1 -0.000000496 -0.000000597 -0.000000547 41 1 -0.000000343 0.000000061 -0.000000173 42 1 -0.000000148 0.000001054 0.000000353 43 1 0.000000206 0.000001392 0.000000715 44 1 0.000000648 0.000000441 0.000000626 45 1 0.000000531 0.000000039 0.000000275 46 1 -0.000000779 0.000000534 -0.000000235 47 1 -0.000000771 0.000001030 -0.000000027 48 1 -0.000000678 0.000000973 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 RMS 0.000000606 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 0.000000041 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= -5.46D-12 DEPred=-1.46D-11 R= 3.73D-01 Trust test= 3.73D-01 RLast= 8.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 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 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-3.53586578D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 -0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 0.00000 0.00000 -0.00000 -0.00000 2.11967 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11911 -0.00000 0.00000 -0.00000 -0.00000 2.11911 A80 2.08132 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08307 -0.00000 0.00000 -0.00000 -0.00000 2.08307 A82 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 A83 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14198 -0.00000 0.00000 -0.00000 -0.00000 3.14198 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11675 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11245 0.00000 0.00000 -0.00000 -0.00000 -3.11245 D5 1.28153 0.00000 0.00000 -0.00000 -0.00000 1.28153 D6 -0.82131 -0.00000 0.00000 -0.00000 -0.00000 -0.82131 D7 -2.92051 0.00000 0.00000 -0.00000 -0.00000 -2.92051 D8 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11642 0.00000 0.00000 -0.00000 -0.00000 3.11642 D10 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D11 -3.13235 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0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000029 0.000004 NO Predicted change in Energy=-1.560955D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979387 6.699119 2 9 0 -1.993588 10.817062 2.790058 3 9 0 2.391072 9.345639 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110960 11.214344 5.090830 6 7 0 2.125211 10.941048 5.939623 7 7 0 2.681801 12.650504 4.565856 8 7 0 -0.489285 7.380114 6.492279 9 7 0 3.766241 4.199940 11.972469 10 6 0 3.039719 11.827058 5.584923 11 6 0 1.460334 12.231166 4.281557 12 6 0 -0.109732 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277652 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681995 11.262304 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110552 6.363031 10.063671 22 6 0 0.820047 5.787205 10.912887 23 6 0 2.016356 5.273849 10.389998 24 6 0 2.265951 5.345823 9.012366 25 6 0 1.325538 5.921055 8.171990 26 6 0 0.071671 9.646019 2.730611 27 6 0 1.188203 9.284993 1.974452 28 6 0 1.302793 9.709721 0.659448 29 6 0 0.338849 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997089 11.883995 6.085718 33 1 0 0.802746 12.631562 3.522649 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979286 4.143888 36 1 0 -2.733835 7.069994 8.960795 37 1 0 -1.020648 6.776443 10.485649 38 1 0 0.630871 5.739953 11.979858 39 1 0 3.190930 4.948816 8.607959 40 1 0 1.514056 5.969917 7.105433 41 1 0 1.960916 8.672303 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566286 11.471869 0.357104 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489830 6.497034 3.635493 47 1 0 -2.264919 6.519245 3.637495 48 1 0 -1.371370 7.427252 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927242 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795711 0.000000 5 N 5.446912 3.884533 5.610138 2.852276 0.000000 6 N 5.938295 5.186486 6.196151 3.086756 1.350499 7 N 7.632945 5.326746 5.677699 4.515291 2.192189 8 N 2.556056 5.270862 7.406259 2.760691 4.384765 9 N 9.349247 12.699551 13.141905 9.011520 10.178868 10 C 7.218611 5.845129 6.183616 4.073984 2.083185 11 C 6.596211 4.019183 5.280448 3.826614 1.345701 12 C 4.088699 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848501 15 C 3.715551 3.808705 5.597530 2.963482 5.059244 16 C 1.737248 4.233738 7.162075 2.932752 4.268475 17 C 1.714648 6.346261 9.526209 4.977268 5.927365 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242483 7.976887 9.179127 20 C 3.982879 7.642662 9.472170 4.749097 6.060088 21 C 4.699297 8.734395 10.829250 6.071742 7.053827 22 C 6.073851 9.959736 11.624699 6.958691 7.964598 23 C 6.764699 10.225750 11.204477 6.763508 8.011892 24 C 6.297188 9.316396 9.899008 5.607049 7.152062 25 C 4.981853 7.997041 8.962584 4.469169 6.128500 26 C 5.267918 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611307 1.354449 4.068829 3.688062 3.682873 32 H 8.006217 6.920110 6.824064 4.796505 3.125377 33 H 6.777328 3.413002 5.101440 4.320111 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746161 11.360711 6.574325 7.303615 38 H 6.770153 10.822072 12.673485 7.979725 8.812386 39 H 7.122453 9.755178 9.735938 5.795224 7.480195 40 H 4.926382 7.377048 7.952749 3.622187 5.632506 41 H 6.561039 4.513746 2.589579 2.251079 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150927 2.316399 6.159082 3.361913 2.072229 45 H 3.497179 3.845946 6.772779 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463572 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452109 6.445456 0.000000 9 N 9.194060 11.289196 7.632528 0.000000 10 C 1.321798 1.358184 5.749128 9.975044 0.000000 11 C 2.203554 1.322366 5.676356 11.356405 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733515 15 C 5.743590 6.945539 3.172206 10.364954 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038064 8.044177 2.306733 7.760541 7.353777 18 C 5.252271 7.378215 1.378668 6.862484 6.559762 19 C 8.260711 10.412933 6.486681 1.163207 9.126227 20 C 5.642871 7.882506 2.462903 5.393135 6.868942 21 C 6.554742 8.806561 3.732658 4.832390 7.735566 22 C 7.280034 9.531830 4.877856 3.510297 8.354278 23 C 7.206583 9.422233 5.089873 2.592217 8.190273 24 C 6.384990 8.561702 4.252117 3.510859 7.372414 25 C 5.551871 7.754298 2.871213 4.833520 6.671747 26 C 4.023915 4.382674 4.427092 11.345553 4.659757 27 C 4.398077 4.502540 5.182016 11.509318 4.788078 28 C 5.483866 5.080343 6.531502 12.822274 5.635629 29 C 6.176471 5.530729 7.208145 13.915481 6.306679 30 C 5.916762 5.429109 6.690577 13.790394 6.209233 31 C 4.909448 4.874155 5.366030 12.572103 5.435022 32 H 2.101052 2.151162 6.370070 9.682553 1.081941 33 H 3.232416 2.149299 6.169745 12.299350 3.147101 34 H 3.261640 5.056509 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908174 8.932339 3.350784 7.717407 8.207320 37 H 6.921468 9.124509 4.073545 5.635895 8.124802 38 H 8.109801 10.340669 5.835957 3.493170 9.151534 39 H 6.645496 8.712852 4.891962 3.494528 7.514773 40 H 5.142447 7.241775 2.525467 5.647407 6.240648 41 H 4.189415 4.576451 4.923846 10.699613 4.596016 42 H 7.124383 6.257630 8.281162 14.916465 7.132408 43 H 6.713676 6.095000 7.452702 14.704881 6.976498 44 H 3.262706 3.955250 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752447 46 H 5.647718 6.984984 2.990160 9.638254 6.683348 47 H 6.642694 7.932479 3.470413 10.546367 7.752711 48 H 6.086796 6.954802 4.179247 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789562 4.817748 3.915583 4.672554 18 C 6.680886 4.387789 4.270168 3.670775 4.346705 19 C 10.393929 8.972060 8.928114 8.919972 9.263386 20 C 7.399987 5.369006 5.282848 4.933551 5.478301 21 C 8.386628 6.411887 6.528378 6.146314 6.769076 22 C 9.268718 7.492010 7.594974 7.344615 7.885200 23 C 9.275046 7.683406 7.629075 7.543388 7.934277 24 C 8.392706 6.839684 6.597965 6.599050 6.872939 25 C 7.414253 5.641181 5.342742 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751896 3.587976 2.534604 3.622778 3.664327 28 C 4.416127 4.729767 3.809702 4.770120 4.655323 29 C 4.715267 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601235 4.874320 5.925274 34 H 4.413545 2.665743 1.923669 2.470586 3.066013 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747486 5.877041 4.951741 5.671676 37 H 8.625546 6.564919 6.820717 6.312900 7.046796 38 H 10.103845 8.352775 8.556531 8.275335 8.863584 39 H 8.645538 7.296849 6.939100 7.074748 7.214821 40 H 6.868799 5.155106 4.627090 4.613640 4.791243 41 H 4.046702 3.828658 2.726203 3.862672 3.817609 42 H 5.547963 6.138367 5.438428 6.176510 6.056794 43 H 5.013810 5.081043 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732846 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236187 6.550398 10.519815 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907453 9.546682 30 C 5.875430 8.224403 7.967953 12.731050 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955805 7.073275 8.927371 7.172772 33 H 5.731593 7.623520 7.225563 11.306786 8.092714 34 H 2.423631 4.173432 3.158319 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616715 43 H 6.521786 8.787394 8.671921 13.627367 9.876298 44 H 3.380031 5.139834 5.009019 9.885453 6.130865 45 H 2.556541 3.927158 3.540190 8.132906 4.485797 46 H 2.766994 4.796204 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435816 5.582033 48 H 3.436360 5.706859 5.403216 10.241554 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036479 9.077453 9.031273 7.922563 6.712388 27 C 8.698280 9.605502 9.359302 8.137004 7.052972 28 C 10.081531 10.988730 10.717730 9.473253 8.413845 29 C 10.846830 11.853706 11.708771 10.518603 9.377764 30 C 10.332354 11.439381 11.457456 10.361841 9.131773 31 C 8.978987 10.110013 10.189889 9.146948 7.885049 32 H 7.948451 8.400358 8.132907 7.369519 6.859036 33 H 9.105688 10.072792 10.137518 9.239045 8.180501 34 H 5.103341 5.998941 5.846432 4.729970 3.535821 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932191 4.252797 5.275706 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084641 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663088 7.389024 6.406317 42 H 11.923900 12.919674 12.745667 11.534794 10.415947 43 H 11.065118 12.224342 12.325167 11.275107 10.012324 44 H 7.095363 8.254096 8.567408 7.791193 6.554822 45 H 5.426151 6.526813 6.825768 6.107348 4.917485 46 H 6.440751 7.428330 7.307564 6.150640 4.920072 47 H 6.779486 7.936260 8.091763 7.127057 5.814710 48 H 7.831980 8.935015 8.935037 7.822234 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627983 5.616686 6.436700 7.198457 7.208001 33 H 3.174156 3.707427 4.121301 4.109427 3.623702 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220647 37 H 8.340758 9.143977 10.514595 11.166467 10.527502 38 H 10.055776 10.629490 12.015082 12.850792 12.390357 39 H 8.144736 8.174152 9.455691 10.593223 10.578459 40 H 5.893494 6.117424 7.455299 8.467902 8.313840 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745624 3.996888 4.937641 4.995525 4.059895 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653432 4.731987 5.436512 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163173 0.000000 34 H 4.434974 5.040314 4.990436 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760480 8.544699 5.216189 5.207826 37 H 9.150415 8.403819 9.278500 5.631689 6.818149 38 H 11.044757 9.155412 10.910921 7.022425 8.942672 39 H 9.441222 7.423497 9.517793 5.019206 8.084084 40 H 7.126850 6.494736 7.597356 2.752229 5.630485 41 H 3.369651 5.280839 4.269609 3.172575 4.523807 42 H 3.390748 7.979713 4.876512 6.933496 6.066637 43 H 2.136503 7.996125 4.120422 6.556915 4.579108 44 H 2.813039 5.156231 2.674050 3.644859 2.556627 45 H 4.109387 4.602896 3.785355 2.558479 3.022901 46 H 4.246920 7.426668 6.270241 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749374 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312219 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804208 10.086098 7.324563 5.426007 42 H 11.096124 12.249517 13.922141 11.567804 9.485745 43 H 9.734638 11.177306 13.144229 11.543740 9.235796 44 H 6.030744 7.107318 9.061387 8.306307 6.113504 45 H 4.832543 5.528715 7.345101 6.678571 4.606654 46 H 5.807124 6.876370 8.453257 6.377333 4.041521 47 H 5.372219 6.965025 8.864983 7.545730 5.158392 48 H 6.703003 8.111956 9.924057 8.087244 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390634 6.054385 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824662 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695290892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000022 -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 3.77D-15 for 2033. 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 3.66D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2213 1157. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000057 0.000000724 0.000000277 2 9 0.000000280 0.000001110 0.000000668 3 9 -0.000000459 0.000000358 -0.000000110 4 8 -0.000000181 -0.000000020 -0.000000188 5 7 0.000000767 -0.000000085 0.000000194 6 7 0.000000789 -0.000000588 0.000000296 7 7 0.000000875 -0.000000479 0.000000254 8 7 -0.000000288 0.000000067 -0.000000076 9 7 -0.000000439 -0.000002042 -0.000001161 10 6 0.000000920 -0.000000904 0.000000292 11 6 0.000000929 -0.000000016 0.000000590 12 6 0.000000473 0.000000086 0.000000372 13 6 0.000000082 0.000000366 0.000000147 14 6 -0.000000195 0.000000651 0.000000190 15 6 -0.000000594 0.000000798 -0.000000015 16 6 -0.000000022 0.000000426 0.000000066 17 6 -0.000000002 0.000000264 0.000000105 18 6 -0.000000116 -0.000000066 -0.000000075 19 6 -0.000000296 -0.000001755 -0.000000914 20 6 -0.000000202 -0.000000480 -0.000000273 21 6 -0.000000022 -0.000000634 -0.000000370 22 6 -0.000000070 -0.000001050 -0.000000545 23 6 -0.000000387 -0.000001256 -0.000000751 24 6 -0.000000488 -0.000001128 -0.000000812 25 6 -0.000000400 -0.000000760 -0.000000524 26 6 -0.000000002 0.000000518 0.000000271 27 6 -0.000000216 0.000000355 0.000000017 28 6 -0.000000234 0.000000509 0.000000113 29 6 -0.000000112 0.000000924 0.000000321 30 6 0.000000093 0.000001100 0.000000490 31 6 0.000000148 0.000000898 0.000000491 32 1 0.000001030 -0.000001114 0.000000110 33 1 0.000000945 0.000000166 0.000000677 34 1 -0.000000166 -0.000000157 -0.000000135 35 1 -0.000000050 0.000000930 0.000000383 36 1 0.000000046 0.000000257 0.000000146 37 1 0.000000120 -0.000000442 -0.000000132 38 1 0.000000028 -0.000001174 -0.000000500 39 1 -0.000000614 -0.000001338 -0.000000937 40 1 -0.000000528 -0.000000604 -0.000000588 41 1 -0.000000317 0.000000054 -0.000000178 42 1 -0.000000145 0.000001040 0.000000375 43 1 0.000000198 0.000001385 0.000000732 44 1 0.000000635 0.000000472 0.000000554 45 1 0.000000523 0.000000066 0.000000375 46 1 -0.000000802 0.000000542 -0.000000246 47 1 -0.000000796 0.000001028 -0.000000014 48 1 -0.000000678 0.000001001 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000606 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 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -2.59D-11 DEPred=-1.56D-11 R= 1.66D+00 Trust test= 1.66D+00 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 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= -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.55520094D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 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 0.000018 0.000004 NO Predicted change in Energy=-6.594709D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979390 6.699118 2 9 0 -1.993586 10.817058 2.790058 3 9 0 2.391080 9.345645 -0.041699 4 8 0 1.083796 8.428311 4.480285 5 7 0 1.110954 11.214349 5.090828 6 7 0 2.125216 10.941052 5.939608 7 7 0 2.681777 12.650528 4.565855 8 7 0 -0.489283 7.380109 6.492278 9 7 0 3.766233 4.199924 11.972469 10 6 0 3.039713 11.827073 5.584908 11 6 0 1.460311 12.231184 4.281564 12 6 0 -0.109732 10.439016 5.114066 13 6 0 -0.053226 9.196319 4.182439 14 6 0 -1.352498 8.344418 4.379584 15 6 0 -1.369605 7.119274 3.455853 16 6 0 -1.475248 7.895612 5.810158 17 6 0 -2.183636 7.277656 8.054229 18 6 0 -0.864002 7.030442 7.772138 19 6 0 2.981161 4.681983 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110540 6.363056 10.063674 22 6 0 0.820057 5.787227 10.912891 23 6 0 2.016352 5.273841 10.389999 24 6 0 2.265935 5.345788 9.012362 25 6 0 1.325524 5.921024 8.171986 26 6 0 0.071675 9.646019 2.730612 27 6 0 1.188209 9.284996 1.974456 28 6 0 1.302800 9.709725 0.659452 29 6 0 0.338855 10.493382 0.044094 30 6 0 -0.779689 10.860659 0.785681 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997088 11.884013 6.085693 33 1 0 0.802711 12.631584 3.522669 34 1 0 0.898809 7.980883 5.329979 35 1 0 -2.210899 8.979280 4.143884 36 1 0 -2.733831 7.070000 8.960797 37 1 0 -1.020624 6.776492 10.485654 38 1 0 0.630892 5.739996 11.979864 39 1 0 3.190902 4.948758 8.607953 40 1 0 1.514032 5.969866 7.105427 41 1 0 1.960923 8.672307 2.421531 42 1 0 0.461934 10.806429 -0.986570 43 1 0 -1.566283 11.471868 0.357105 44 1 0 -0.941653 11.087916 4.835977 45 1 0 -0.251920 10.115137 6.146431 46 1 0 -0.489821 6.497030 3.635495 47 1 0 -2.264910 6.519238 3.637492 48 1 0 -1.371360 7.427247 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927238 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795710 0.000000 5 N 5.446907 3.884527 5.610135 2.852282 0.000000 6 N 5.938299 5.186480 6.196132 3.086754 1.350499 7 N 7.632938 5.326733 5.677703 4.515305 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384772 9 N 9.349247 12.699553 13.141907 9.011522 10.178882 10 C 7.218612 5.845119 6.183600 4.073989 2.083184 11 C 6.596201 4.019172 5.280461 3.826630 1.345701 12 C 4.088691 3.015433 5.833647 2.422627 1.446290 13 C 4.036800 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848502 15 C 3.715556 3.808706 5.597531 2.963480 5.059244 16 C 1.737249 4.233737 7.162075 2.932752 4.268477 17 C 1.714649 6.346257 9.526209 4.977268 5.927362 18 C 2.543235 6.358895 8.775636 4.072377 5.347425 19 C 8.188894 11.583014 12.242485 7.976889 9.179140 20 C 3.982879 7.642661 9.472171 4.749098 6.060094 21 C 4.699298 8.734386 10.829243 6.071734 7.053814 22 C 6.073852 9.959729 11.624693 6.958685 7.964590 23 C 6.764698 10.225750 11.204478 6.763509 8.011903 24 C 6.297186 9.316404 9.899018 5.607060 7.152092 25 C 4.981851 7.997049 8.962593 4.469181 6.128530 26 C 5.267916 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035932 4.683780 29 C 7.843983 3.617370 2.352932 4.949672 5.156108 30 C 6.931673 2.343710 3.610207 4.799895 4.715286 31 C 5.611304 1.354449 4.068829 3.688062 3.682867 32 H 8.006222 6.920100 6.824039 4.796508 3.125377 33 H 6.777310 3.412990 5.101473 4.320132 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249231 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257164 10.606046 6.041049 6.850888 37 H 4.423487 8.746143 11.360697 6.574309 7.303585 38 H 6.770154 10.822060 12.673475 7.979715 8.812368 39 H 7.122451 9.755192 9.735955 5.795242 7.480240 40 H 4.926379 7.377063 7.952767 3.622212 5.632556 41 H 6.561039 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994052 6.125552 43 H 7.374026 2.555508 4.510054 5.769469 5.444451 44 H 4.150912 2.316400 6.159086 3.361913 2.072228 45 H 3.497175 3.845950 6.772778 2.721316 2.044502 46 H 4.208565 4.651743 5.471376 2.630549 5.189756 47 H 3.463580 4.388965 6.572919 3.945718 5.962609 48 H 4.611341 3.467618 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452120 6.445468 0.000000 9 N 9.194082 11.289229 7.632528 0.000000 10 C 1.321798 1.358184 5.749142 9.975077 0.000000 11 C 2.203554 1.322365 5.676364 11.356427 2.087228 12 C 2.434862 3.603310 3.376454 10.049232 3.473816 13 C 3.298083 4.422534 2.970542 10.011833 4.295819 14 C 4.612015 5.903614 2.477601 10.051375 5.733516 15 C 5.743588 6.945543 3.172203 10.364949 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038071 8.044175 2.306734 7.760540 7.353783 18 C 5.252282 7.378223 1.378668 6.862484 6.559774 19 C 8.260732 10.412962 6.486680 1.163207 9.126258 20 C 5.642885 7.882520 2.462903 5.393134 6.868960 21 C 6.554737 8.806552 3.732655 4.832391 7.735563 22 C 7.280034 9.531829 4.877854 3.510297 8.354281 23 C 7.206602 9.422259 5.089872 2.592218 8.190300 24 C 6.385029 8.561751 4.252118 3.510859 7.372465 25 C 5.551910 7.754343 2.871215 4.833520 6.671795 26 C 4.023904 4.382673 4.427093 11.345555 4.659748 27 C 4.398061 4.502544 5.182016 11.509319 4.788067 28 C 5.483848 5.080343 6.531503 12.822276 5.635614 29 C 6.176454 5.530722 7.208145 13.915483 6.306662 30 C 5.916748 5.429097 6.690576 13.790396 6.209216 31 C 4.909437 4.874145 5.366030 12.572105 5.435010 32 H 2.101052 2.151162 6.370086 9.682595 1.081941 33 H 3.232416 2.149299 6.169751 12.299369 3.147101 34 H 3.261644 5.056525 1.907529 8.163359 4.409267 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908181 8.932336 3.350784 7.717404 8.207325 37 H 6.921445 9.124478 4.073540 5.635896 8.124778 38 H 8.109789 10.340654 5.835955 3.493170 9.151524 39 H 6.645550 8.712923 4.891964 3.494528 7.514844 40 H 5.142506 7.241843 2.525471 5.647407 6.240717 41 H 4.189399 4.576461 4.923847 10.699616 4.596008 42 H 7.124365 6.257621 8.281162 14.916467 7.132389 43 H 6.713663 6.094984 7.452701 14.704882 6.976481 44 H 3.262708 3.955246 4.086050 10.978986 4.118073 45 H 2.525013 4.187244 2.767008 9.223774 3.752450 46 H 5.647715 6.984994 2.990156 9.638248 6.683350 47 H 6.642694 7.932483 3.470411 10.546362 7.752713 48 H 6.086790 6.954804 4.179245 11.326961 6.993730 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901004 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969526 2.522589 1.504339 2.481252 17 C 7.214485 4.789555 4.817746 3.915583 4.672557 18 C 6.680888 4.387784 4.270167 3.670775 4.346705 19 C 10.393948 8.972062 8.928115 8.919971 9.263381 20 C 7.399994 5.369003 5.282847 4.933550 5.478300 21 C 8.386614 6.411870 6.528368 6.146311 6.769077 22 C 9.268711 7.491997 7.594966 7.344612 7.885200 23 C 9.275062 7.683406 7.629075 7.543387 7.934274 24 C 8.392744 6.839699 6.597973 6.599051 6.872932 25 C 7.414289 5.641196 5.342752 5.237076 5.562502 26 C 3.319163 2.518453 1.525002 2.538019 2.997949 27 C 3.751908 3.587975 2.534604 3.622778 3.664328 28 C 4.416136 4.729767 3.809702 4.770121 4.655324 29 C 4.715270 5.090069 4.354538 5.125933 5.093480 30 C 4.372315 4.400176 3.851719 4.424445 4.634197 31 C 3.676385 3.114031 2.564716 3.127938 3.614973 32 H 3.132196 4.460723 5.220261 6.637591 7.643310 33 H 1.081055 2.858750 3.601246 4.874323 5.925283 34 H 4.413561 2.665744 1.923670 2.470586 3.066011 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131659 5.747478 5.877039 4.951741 5.671680 37 H 8.625511 6.564889 6.820699 6.312894 7.046800 38 H 10.103825 8.352754 8.556519 8.275332 8.863586 39 H 8.645595 7.296874 6.939115 7.074751 7.214811 40 H 6.868856 5.155136 4.627110 4.613644 4.791230 41 H 4.046720 3.828658 2.726203 3.862673 3.817610 42 H 5.547966 6.138368 5.438428 6.176509 6.056795 43 H 5.013802 5.081043 4.701132 5.099703 5.346587 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178950 46 H 6.091054 4.227280 2.788534 2.170420 1.092464 47 H 6.849702 4.710597 3.515007 2.171285 1.092981 48 H 5.882897 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424894 23 C 6.327708 5.206822 4.270279 1.429010 2.800917 24 C 5.545463 4.944574 3.764667 2.452433 2.425319 25 C 4.161917 3.764109 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756189 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546681 30 C 5.875430 8.224401 7.967952 12.731051 9.097489 31 C 4.534315 6.862765 6.616150 11.491817 7.770046 32 H 6.777148 7.955816 7.073292 8.927410 7.172795 33 H 5.731591 7.623507 7.225560 11.306802 8.092717 34 H 2.423632 4.173432 3.158320 7.100100 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829014 2.741458 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187452 5.883540 4.634031 2.675956 3.408612 40 H 3.784443 4.035255 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753095 6.897772 42 H 7.643366 10.059191 9.629702 13.924449 10.616715 43 H 6.521784 8.787391 8.671919 13.627368 9.876297 44 H 3.380023 5.139820 5.009009 9.885451 6.130858 45 H 2.556541 3.927152 3.540185 8.132905 4.485792 46 H 2.766994 4.796207 4.187644 8.573817 5.083992 47 H 2.690436 4.482117 4.395358 9.435811 5.582032 48 H 3.436360 5.706862 5.403215 10.241550 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036470 9.077446 9.031274 7.922572 6.712397 27 C 8.698272 9.605496 9.359303 8.137013 7.052982 28 C 10.081524 10.988723 10.717731 9.473262 8.413855 29 C 10.846821 11.853699 11.708772 10.518612 9.377772 30 C 10.332345 11.439374 11.457456 10.361849 9.131781 31 C 8.978978 10.110005 10.189889 9.146956 7.885058 32 H 7.948453 8.400367 8.132942 7.369577 6.859091 33 H 9.105670 10.072780 10.137531 9.239079 8.180532 34 H 5.103334 5.998936 5.846433 4.729979 3.535832 35 H 6.804414 8.074364 8.403206 7.546283 6.171290 36 H 2.932194 4.252799 5.275703 5.288972 4.291938 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247785 9.040379 8.663090 7.389034 6.406328 42 H 11.923891 12.919667 12.745668 11.534802 10.415955 43 H 11.065108 12.224335 12.325168 11.275115 10.012331 44 H 7.095342 8.254078 8.567405 7.791203 6.554833 45 H 5.426131 6.526797 6.825765 6.107360 4.917498 46 H 6.440752 7.428330 7.307559 6.150630 4.920062 47 H 6.779493 7.936264 8.091759 7.127045 5.814698 48 H 7.831981 8.935014 8.935033 7.822227 6.540012 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627971 5.616669 6.436677 7.198434 7.207981 33 H 3.174172 3.707455 4.121329 4.109446 3.623709 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600774 10.033371 9.220645 37 H 8.340742 9.143962 10.514580 11.166451 10.527485 38 H 10.055764 10.629479 12.015071 12.850781 12.390346 39 H 8.144751 8.174169 9.455708 10.593239 10.578474 40 H 5.893513 6.117443 7.455317 8.467919 8.313855 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996891 4.937645 4.995529 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324187 3.653435 4.731990 5.436515 5.219839 47 H 4.007345 4.726429 5.637063 5.957006 5.402466 48 H 2.666408 3.192195 3.926364 4.232195 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472042 0.000000 33 H 3.117169 4.163172 0.000000 34 H 4.434974 5.040323 4.990453 0.000000 35 H 2.835357 7.123707 4.775676 3.474753 0.000000 36 H 7.860921 8.760492 8.544682 5.216189 5.207827 37 H 9.150398 8.403800 9.278460 5.631675 6.818143 38 H 11.044746 9.155407 10.910897 7.022416 8.942668 39 H 9.441237 7.423577 9.517846 5.019222 8.084088 40 H 7.126867 6.494810 7.597408 2.752254 5.630490 41 H 3.369651 5.280825 4.269640 3.172574 4.523807 42 H 3.390748 7.979687 4.876530 6.933496 6.066636 43 H 2.136503 7.996104 4.120421 6.556915 4.579107 44 H 2.813042 5.156232 2.674041 3.644859 2.556623 45 H 4.109389 4.602900 3.785351 2.558478 3.022906 46 H 4.246922 7.426669 6.270256 2.646014 3.063027 47 H 4.426128 8.601577 6.839901 3.874279 2.512201 48 H 3.062287 7.887488 5.749384 3.741838 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312231 0.000000 38 H 4.712222 2.456521 0.000000 39 H 6.302907 4.960175 4.306913 0.000000 40 H 4.764140 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804193 10.086088 7.324581 5.426028 42 H 11.096123 12.249502 13.922130 11.567819 9.485761 43 H 9.734635 11.177289 13.144217 11.543754 9.235811 44 H 6.030729 7.107283 9.061362 8.306328 6.113528 45 H 4.832536 5.528681 7.345077 6.678592 4.606683 46 H 5.807127 6.876375 8.453260 6.377320 4.041504 47 H 5.372226 6.965038 8.864991 7.545713 5.158370 48 H 6.703007 8.111958 9.924058 8.087235 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538488 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494522 6.390637 6.054388 4.766712 4.410452 47 H 4.896113 6.870053 5.981434 4.905119 4.824665 48 H 3.557314 5.128276 4.538818 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693191684 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000013 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2381. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2257 201. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000023 0.000000706 0.000000333 2 9 0.000000340 0.000001091 0.000000672 3 9 -0.000000426 0.000000344 -0.000000116 4 8 -0.000000123 -0.000000070 -0.000000042 5 7 0.000000651 -0.000000263 0.000000506 6 7 0.000000669 -0.000000520 0.000000057 7 7 0.000001234 -0.000000492 0.000000519 8 7 -0.000000164 0.000000064 -0.000000122 9 7 -0.000000417 -0.000002044 -0.000001148 10 6 0.000000946 -0.000000710 0.000000200 11 6 0.000000850 -0.000000225 0.000000451 12 6 0.000000519 0.000000256 0.000000386 13 6 -0.000000002 0.000000306 0.000000163 14 6 -0.000000176 0.000000666 0.000000170 15 6 -0.000000658 0.000000819 -0.000000037 16 6 -0.000000145 0.000000440 0.000000157 17 6 -0.000000074 0.000000261 0.000000117 18 6 -0.000000145 -0.000000031 -0.000000156 19 6 -0.000000375 -0.000001710 -0.000000967 20 6 -0.000000184 -0.000000491 -0.000000339 21 6 -0.000000067 -0.000000657 -0.000000270 22 6 -0.000000131 -0.000001052 -0.000000500 23 6 -0.000000261 -0.000001319 -0.000000752 24 6 -0.000000430 -0.000001136 -0.000000752 25 6 -0.000000394 -0.000000708 -0.000000588 26 6 -0.000000039 0.000000543 0.000000181 27 6 -0.000000212 0.000000344 0.000000026 28 6 -0.000000264 0.000000547 0.000000068 29 6 -0.000000110 0.000000901 0.000000331 30 6 0.000000078 0.000001093 0.000000550 31 6 0.000000119 0.000000904 0.000000463 32 1 0.000000990 -0.000001128 0.000000109 33 1 0.000000874 0.000000227 0.000000573 34 1 -0.000000168 -0.000000120 -0.000000177 35 1 -0.000000022 0.000000933 0.000000385 36 1 0.000000009 0.000000278 0.000000115 37 1 0.000000128 -0.000000484 -0.000000128 38 1 0.000000008 -0.000001184 -0.000000499 39 1 -0.000000608 -0.000001314 -0.000000952 40 1 -0.000000503 -0.000000600 -0.000000560 41 1 -0.000000333 0.000000059 -0.000000174 42 1 -0.000000147 0.000001050 0.000000362 43 1 0.000000205 0.000001389 0.000000722 44 1 0.000000641 0.000000456 0.000000600 45 1 0.000000529 0.000000036 0.000000309 46 1 -0.000000781 0.000000533 -0.000000236 47 1 -0.000000774 0.000001034 -0.000000023 48 1 -0.000000678 0.000000981 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 RMS 0.000000605 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 0.000000028 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= 3.87D-11 DEPred=-6.59D-12 R=-5.86D+00 Trust test=-5.86D+00 RLast= 6.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 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 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.40532620D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235426D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01324 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000018 0.000004 NO Predicted change in Energy=-6.080009D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979386 6.699118 2 9 0 -1.993587 10.817063 2.790059 3 9 0 2.391072 9.345639 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110960 11.214344 5.090830 6 7 0 2.125212 10.941048 5.939623 7 7 0 2.681801 12.650504 4.565857 8 7 0 -0.489285 7.380114 6.492279 9 7 0 3.766241 4.199940 11.972470 10 6 0 3.039719 11.827057 5.584922 11 6 0 1.460334 12.231167 4.281558 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277651 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681995 11.262305 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110552 6.363032 10.063671 22 6 0 0.820047 5.787206 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265950 5.345822 9.012366 25 6 0 1.325537 5.921054 8.171990 26 6 0 0.071671 9.646019 2.730611 27 6 0 1.188203 9.284993 1.974452 28 6 0 1.302793 9.709722 0.659448 29 6 0 0.338849 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883995 6.085717 33 1 0 0.802745 12.631563 3.522651 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979286 4.143888 36 1 0 -2.733835 7.069993 8.960795 37 1 0 -1.020648 6.776445 10.485649 38 1 0 0.630872 5.739955 11.979858 39 1 0 3.190929 4.948815 8.607959 40 1 0 1.514055 5.969916 7.105433 41 1 0 1.960916 8.672303 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566286 11.471870 0.357104 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489830 6.497034 3.635493 47 1 0 -2.264919 6.519245 3.637494 48 1 0 -1.371370 7.427252 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927243 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795711 0.000000 5 N 5.446912 3.884533 5.610138 2.852276 0.000000 6 N 5.938295 5.186486 6.196151 3.086756 1.350499 7 N 7.632945 5.326746 5.677700 4.515292 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349247 12.699551 13.141905 9.011520 10.178868 10 C 7.218611 5.845128 6.183616 4.073984 2.083185 11 C 6.596212 4.019183 5.280449 3.826615 1.345701 12 C 4.088699 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848501 15 C 3.715551 3.808705 5.597530 2.963482 5.059244 16 C 1.737249 4.233738 7.162075 2.932752 4.268475 17 C 1.714648 6.346261 9.526209 4.977269 5.927365 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242483 7.976887 9.179127 20 C 3.982879 7.642662 9.472170 4.749097 6.060088 21 C 4.699297 8.734395 10.829250 6.071742 7.053827 22 C 6.073851 9.959736 11.624699 6.958691 7.964597 23 C 6.764699 10.225749 11.204477 6.763508 8.011892 24 C 6.297188 9.316396 9.899009 5.607050 7.152062 25 C 4.981853 7.997042 8.962584 4.469169 6.128500 26 C 5.267919 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920110 6.824063 4.796505 3.125377 33 H 6.777328 3.413002 5.101442 4.320113 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746160 11.360711 6.574324 7.303614 38 H 6.770153 10.822071 12.673485 7.979725 8.812385 39 H 7.122453 9.755179 9.735939 5.795224 7.480196 40 H 4.926382 7.377048 7.952750 3.622187 5.632507 41 H 6.561040 4.513746 2.589579 2.251079 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150927 2.316398 6.159082 3.361913 2.072229 45 H 3.497180 3.845946 6.772780 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463572 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452109 6.445456 0.000000 9 N 9.194060 11.289196 7.632528 0.000000 10 C 1.321798 1.358184 5.749128 9.975045 0.000000 11 C 2.203554 1.322366 5.676356 11.356405 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298086 4.422531 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733515 15 C 5.743590 6.945539 3.172206 10.364954 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038065 8.044177 2.306733 7.760541 7.353777 18 C 5.252272 7.378216 1.378668 6.862484 6.559763 19 C 8.260711 10.412933 6.486681 1.163207 9.126227 20 C 5.642871 7.882506 2.462903 5.393135 6.868942 21 C 6.554742 8.806560 3.732658 4.832391 7.735565 22 C 7.280034 9.531830 4.877856 3.510297 8.354278 23 C 7.206582 9.422233 5.089873 2.592217 8.190273 24 C 6.384990 8.561703 4.252117 3.510859 7.372415 25 C 5.551872 7.754298 2.871213 4.833520 6.671748 26 C 4.023915 4.382675 4.427092 11.345553 4.659757 27 C 4.398077 4.502540 5.182016 11.509318 4.788078 28 C 5.483865 5.080343 6.531502 12.822274 5.635629 29 C 6.176471 5.530729 7.208145 13.915481 6.306679 30 C 5.916762 5.429109 6.690576 13.790394 6.209232 31 C 4.909447 4.874155 5.366030 12.572103 5.435022 32 H 2.101052 2.151162 6.370070 9.682554 1.081941 33 H 3.232416 2.149299 6.169745 12.299350 3.147101 34 H 3.261640 5.056509 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908175 8.932340 3.350784 7.717407 8.207320 37 H 6.921467 9.124508 4.073545 5.635895 8.124801 38 H 8.109800 10.340668 5.835957 3.493170 9.151534 39 H 6.645496 8.712854 4.891962 3.494528 7.514774 40 H 5.142448 7.241777 2.525467 5.647407 6.240650 41 H 4.189414 4.576451 4.923846 10.699614 4.596015 42 H 7.124383 6.257630 8.281162 14.916465 7.132408 43 H 6.713676 6.094999 7.452702 14.704881 6.976498 44 H 3.262706 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752448 46 H 5.647718 6.984985 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470413 10.546368 7.752711 48 H 6.086796 6.954802 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789562 4.817748 3.915583 4.672554 18 C 6.680886 4.387788 4.270168 3.670775 4.346705 19 C 10.393929 8.972060 8.928114 8.919972 9.263386 20 C 7.399986 5.369005 5.282848 4.933551 5.478302 21 C 8.386627 6.411886 6.528377 6.146314 6.769076 22 C 9.268717 7.492010 7.594973 7.344614 7.885200 23 C 9.275046 7.683406 7.629074 7.543388 7.934278 24 C 8.392707 6.839684 6.597965 6.599050 6.872940 25 C 7.414253 5.641181 5.342742 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751897 3.587976 2.534604 3.622778 3.664327 28 C 4.416128 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093478 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676390 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874321 5.925275 34 H 4.413546 2.665743 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747487 5.877041 4.951741 5.671676 37 H 8.625544 6.564918 6.820716 6.312899 7.046796 38 H 10.103844 8.352774 8.556531 8.275335 8.863584 39 H 8.645540 7.296849 6.939100 7.074749 7.214822 40 H 6.868800 5.155106 4.627091 4.613640 4.791243 41 H 4.046703 3.828658 2.726203 3.862672 3.817609 42 H 5.547964 6.138367 5.438428 6.176510 6.056794 43 H 5.013811 5.081043 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732847 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764667 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907453 9.546682 30 C 5.875430 8.224403 7.967953 12.731050 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955806 7.073275 8.927371 7.172772 33 H 5.731593 7.623520 7.225563 11.306786 8.092713 34 H 2.423631 4.173432 3.158319 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616715 43 H 6.521786 8.787394 8.671920 13.627367 9.876298 44 H 3.380031 5.139834 5.009018 9.885452 6.130865 45 H 2.556541 3.927158 3.540190 8.132906 4.485796 46 H 2.766994 4.796204 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435817 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036478 9.077453 9.031273 7.922563 6.712388 27 C 8.698280 9.605502 9.359302 8.137004 7.052972 28 C 10.081531 10.988729 10.717730 9.473253 8.413846 29 C 10.846829 11.853706 11.708772 10.518604 9.377764 30 C 10.332354 11.439381 11.457456 10.361841 9.131773 31 C 8.978987 10.110012 10.189889 9.146948 7.885049 32 H 7.948451 8.400357 8.132907 7.369520 6.859037 33 H 9.105687 10.072791 10.137518 9.239046 8.180501 34 H 5.103341 5.998941 5.846432 4.729970 3.535821 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932191 4.252797 5.275705 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663089 7.389024 6.406317 42 H 11.923899 12.919674 12.745667 11.534794 10.415947 43 H 11.065117 12.224342 12.325167 11.275107 10.012324 44 H 7.095363 8.254095 8.567408 7.791193 6.554822 45 H 5.426150 6.526812 6.825767 6.107348 4.917485 46 H 6.440751 7.428331 7.307564 6.150640 4.920073 47 H 6.779487 7.936261 8.091764 7.127057 5.814710 48 H 7.831981 8.935015 8.935037 7.822234 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627983 5.616685 6.436699 7.198456 7.208000 33 H 3.174157 3.707429 4.121303 4.109428 3.623703 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220648 37 H 8.340758 9.143976 10.514595 11.166466 10.527501 38 H 10.055776 10.629490 12.015082 12.850792 12.390357 39 H 8.144736 8.174152 9.455692 10.593224 10.578459 40 H 5.893494 6.117424 7.455300 8.467903 8.313840 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995525 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653432 4.731987 5.436512 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163172 0.000000 34 H 4.434974 5.040314 4.990437 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760482 8.544699 5.216189 5.207827 37 H 9.150415 8.403818 9.278498 5.631688 6.818149 38 H 11.044757 9.155411 10.910919 7.022425 8.942672 39 H 9.441222 7.423498 9.517794 5.019207 8.084084 40 H 7.126851 6.494737 7.597357 2.752230 5.630485 41 H 3.369651 5.280838 4.269611 3.172575 4.523807 42 H 3.390748 7.979712 4.876513 6.933496 6.066637 43 H 2.136503 7.996124 4.120423 6.556915 4.579108 44 H 2.813039 5.156231 2.674049 3.644859 2.556626 45 H 4.109387 4.602896 3.785355 2.558479 3.022901 46 H 4.246920 7.426668 6.270242 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749374 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312220 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302913 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804207 10.086098 7.324564 5.426007 42 H 11.096124 12.249517 13.922141 11.567805 9.485745 43 H 9.734638 11.177305 13.144229 11.543740 9.235796 44 H 6.030744 7.107317 9.061386 8.306308 6.113505 45 H 4.832543 5.528713 7.345100 6.678571 4.606655 46 H 5.807123 6.876371 8.453258 6.377334 4.041521 47 H 5.372219 6.965026 8.864983 7.545730 5.158391 48 H 6.703003 8.111956 9.924057 8.087244 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390634 6.054385 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824663 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695129536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000012 -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 3568. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3568. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2213 1157. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000049 0.000000723 0.000000299 2 9 0.000000289 0.000001105 0.000000667 3 9 -0.000000451 0.000000355 -0.000000110 4 8 -0.000000157 -0.000000026 -0.000000171 5 7 0.000000737 -0.000000149 0.000000279 6 7 0.000000766 -0.000000609 0.000000260 7 7 0.000000971 -0.000000543 0.000000399 8 7 -0.000000243 0.000000061 -0.000000079 9 7 -0.000000469 -0.000002020 -0.000001190 10 6 0.000000943 -0.000000778 0.000000190 11 6 0.000000899 -0.000000014 0.000000519 12 6 0.000000475 0.000000143 0.000000368 13 6 0.000000053 0.000000337 0.000000155 14 6 -0.000000195 0.000000649 0.000000181 15 6 -0.000000614 0.000000804 -0.000000019 16 6 -0.000000049 0.000000428 0.000000092 17 6 -0.000000012 0.000000271 0.000000095 18 6 -0.000000125 -0.000000063 -0.000000087 19 6 -0.000000126 -0.000001861 -0.000000755 20 6 -0.000000189 -0.000000487 -0.000000275 21 6 -0.000000049 -0.000000618 -0.000000400 22 6 -0.000000201 -0.000000993 -0.000000492 23 6 -0.000000421 -0.000001236 -0.000000807 24 6 -0.000000458 -0.000001124 -0.000000933 25 6 -0.000000447 -0.000000728 -0.000000550 26 6 -0.000000008 0.000000527 0.000000254 27 6 -0.000000210 0.000000351 0.000000019 28 6 -0.000000243 0.000000523 0.000000102 29 6 -0.000000114 0.000000918 0.000000331 30 6 0.000000096 0.000001095 0.000000501 31 6 0.000000138 0.000000903 0.000000481 32 1 0.000001015 -0.000001132 0.000000115 33 1 0.000000915 0.000000182 0.000000655 34 1 -0.000000171 -0.000000153 -0.000000143 35 1 -0.000000045 0.000000930 0.000000385 36 1 0.000000042 0.000000264 0.000000134 37 1 0.000000140 -0.000000447 -0.000000127 38 1 0.000000042 -0.000001174 -0.000000473 39 1 -0.000000596 -0.000001360 -0.000000934 40 1 -0.000000523 -0.000000619 -0.000000571 41 1 -0.000000319 0.000000052 -0.000000174 42 1 -0.000000146 0.000001042 0.000000373 43 1 0.000000199 0.000001385 0.000000731 44 1 0.000000640 0.000000462 0.000000566 45 1 0.000000528 0.000000059 0.000000366 46 1 -0.000000794 0.000000538 -0.000000243 47 1 -0.000000788 0.000001031 -0.000000017 48 1 -0.000000677 0.000000997 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000036 Search for a local minimum. Step number 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= -1.14D-11 DEPred=-6.08D-12 R= 1.87D+00 Trust test= 1.87D+00 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-2.48951416D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 -0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 -0.00000 0.00000 0.00000 0.00000 2.14388 A41 2.15705 0.00000 0.00000 -0.00000 -0.00000 2.15705 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 0.00000 -0.00000 -0.00000 2.24930 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11524 -0.00000 0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07542 -0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 0.00000 0.00000 -0.00000 -0.00000 2.09545 A59 2.09359 -0.00000 0.00000 0.00000 0.00000 2.09359 A60 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10899 0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A66 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 A73 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A74 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A75 2.06190 0.00000 0.00000 -0.00000 -0.00000 2.06190 A76 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A77 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11911 0.00000 0.00000 0.00000 0.00000 2.11911 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08132 A81 2.08307 0.00000 0.00000 0.00000 0.00000 2.08307 A82 2.05228 -0.00000 0.00000 -0.00000 -0.00000 2.05228 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14198 0.00000 0.00000 0.00000 0.00000 3.14198 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11675 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11245 -0.00000 0.00000 0.00000 0.00000 -3.11245 D5 1.28153 -0.00000 0.00000 0.00000 0.00000 1.28153 D6 -0.82131 0.00000 0.00000 0.00000 0.00000 -0.82131 D7 -2.92051 -0.00000 0.00000 0.00000 0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11642 -0.00000 0.00000 0.00000 0.00000 3.11642 D10 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D11 -3.13235 0.00000 0.00000 0.00000 0.00000 -3.13235 D12 -3.11433 0.00000 0.00000 -0.00000 -0.00000 -3.11433 D13 0.03879 -0.00000 0.00000 -0.00000 -0.00000 0.03879 D14 -1.55501 0.00000 0.00000 0.00001 0.00001 -1.55499 D15 2.58200 0.00000 0.00000 0.00001 0.00001 2.58201 D16 0.54351 0.00000 0.00000 0.00001 0.00001 0.54352 D17 1.55411 0.00000 0.00000 0.00002 0.00002 1.55413 D18 -0.59207 0.00000 0.00000 0.00002 0.00002 -0.59205 D19 -2.63056 0.00000 0.00000 0.00002 0.00002 -2.63054 D20 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00194 -0.00000 0.00000 -0.00000 -0.00000 0.00194 D25 3.13150 -0.00000 0.00000 0.00000 0.00000 3.13150 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12396 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 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0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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=-1.063876D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979390 6.699118 2 9 0 -1.993586 10.817057 2.790058 3 9 0 2.391082 9.345649 -0.041698 4 8 0 1.083797 8.428311 4.480285 5 7 0 1.110952 11.214349 5.090829 6 7 0 2.125216 10.941051 5.939607 7 7 0 2.681773 12.650532 4.565859 8 7 0 -0.489283 7.380107 6.492276 9 7 0 3.766232 4.199924 11.972469 10 6 0 3.039711 11.827074 5.584908 11 6 0 1.460307 12.231187 4.281568 12 6 0 -0.109733 10.439015 5.114067 13 6 0 -0.053226 9.196318 4.182439 14 6 0 -1.352498 8.344417 4.379583 15 6 0 -1.369603 7.119273 3.455852 16 6 0 -1.475248 7.895610 5.810156 17 6 0 -2.183636 7.277656 8.054228 18 6 0 -0.864002 7.030441 7.772137 19 6 0 2.981161 4.681982 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110535 6.363066 10.063675 22 6 0 0.820062 5.787237 10.912892 23 6 0 2.016352 5.273840 10.389998 24 6 0 2.265930 5.345778 9.012361 25 6 0 1.325519 5.921013 8.171984 26 6 0 0.071675 9.646019 2.730613 27 6 0 1.188210 9.284998 1.974456 28 6 0 1.302801 9.709728 0.659453 29 6 0 0.338856 10.493384 0.044095 30 6 0 -0.779688 10.860659 0.785681 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997087 11.884014 6.085693 33 1 0 0.802705 12.631588 3.522675 34 1 0 0.898810 7.980882 5.329979 35 1 0 -2.210899 8.979278 4.143883 36 1 0 -2.733830 7.070001 8.960797 37 1 0 -1.020615 6.776511 10.485655 38 1 0 0.630900 5.740015 11.979866 39 1 0 3.190894 4.948740 8.607950 40 1 0 1.514023 5.969849 7.105424 41 1 0 1.960924 8.672309 2.421531 42 1 0 0.461936 10.806432 -0.986569 43 1 0 -1.566283 11.471868 0.357106 44 1 0 -0.941655 11.087914 4.835977 45 1 0 -0.251921 10.115135 6.146431 46 1 0 -0.489819 6.497029 3.635494 47 1 0 -2.264908 6.519236 3.637489 48 1 0 -1.371357 7.427245 2.407449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927237 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795710 0.000000 5 N 5.446904 3.884526 5.610135 2.852282 0.000000 6 N 5.938297 5.186479 6.196128 3.086752 1.350499 7 N 7.632936 5.326733 5.677704 4.515308 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384772 9 N 9.349247 12.699553 13.141908 9.011523 10.178882 10 C 7.218610 5.845118 6.183598 4.073989 2.083184 11 C 6.596198 4.019172 5.280465 3.826633 1.345701 12 C 4.088689 3.015433 5.833647 2.422628 1.446290 13 C 4.036800 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715557 3.808707 5.597532 2.963480 5.059245 16 C 1.737249 4.233736 7.162075 2.932752 4.268476 17 C 1.714649 6.346256 9.526209 4.977267 5.927360 18 C 2.543235 6.358894 8.775636 4.072376 5.347424 19 C 8.188894 11.583014 12.242485 7.976889 9.179140 20 C 3.982879 7.642660 9.472171 4.749097 6.060093 21 C 4.699298 8.734382 10.829241 6.071730 7.053806 22 C 6.073852 9.959725 11.624691 6.958682 7.964582 23 C 6.764698 10.225749 11.204478 6.763509 8.011903 24 C 6.297186 9.316406 9.899021 5.607063 7.152098 25 C 4.981851 7.997052 8.962596 4.469185 6.128537 26 C 5.267916 2.374904 3.627062 2.359779 3.018340 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035932 4.683779 29 C 7.843983 3.617370 2.352932 4.949672 5.156108 30 C 6.931673 2.343710 3.610207 4.799895 4.715285 31 C 5.611303 1.354449 4.068829 3.688062 3.682867 32 H 8.006221 6.920099 6.824036 4.796507 3.125377 33 H 6.777307 3.412990 5.101479 4.320136 2.136046 34 H 4.099658 4.781322 5.739719 0.977953 3.249232 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257163 10.606046 6.041049 6.850885 37 H 4.423488 8.746136 11.360692 6.574303 7.303570 38 H 6.770154 10.822055 12.673470 7.979710 8.812356 39 H 7.122450 9.755196 9.735961 5.795248 7.480252 40 H 4.926378 7.377068 7.952774 3.622221 5.632570 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994052 6.125552 43 H 7.374025 2.555508 4.510054 5.769469 5.444450 44 H 4.150909 2.316400 6.159086 3.361913 2.072228 45 H 3.497173 3.845950 6.772778 2.721316 2.044502 46 H 4.208566 4.651744 5.471377 2.630548 5.189757 47 H 3.463582 4.388965 6.572920 3.945718 5.962609 48 H 4.611342 3.467619 4.882064 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452120 6.445468 0.000000 9 N 9.194082 11.289230 7.632528 0.000000 10 C 1.321798 1.358184 5.749142 9.975078 0.000000 11 C 2.203554 1.322366 5.676364 11.356427 2.087228 12 C 2.434862 3.603310 3.376454 10.049231 3.473816 13 C 3.298082 4.422536 2.970542 10.011833 4.295818 14 C 4.612015 5.903615 2.477601 10.051375 5.733516 15 C 5.743587 6.945544 3.172203 10.364949 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038069 8.044173 2.306734 7.760540 7.353781 18 C 5.252281 7.378222 1.378668 6.862484 6.559774 19 C 8.260731 10.412963 6.486681 1.163207 9.126258 20 C 5.642884 7.882520 2.462903 5.393134 6.868959 21 C 6.554728 8.806543 3.732654 4.832391 7.735553 22 C 7.280026 9.531821 4.877854 3.510297 8.354273 23 C 7.206601 9.422259 5.089872 2.592218 8.190301 24 C 6.385036 8.561760 4.252119 3.510859 7.372473 25 C 5.551918 7.754353 2.871216 4.833520 6.671804 26 C 4.023902 4.382674 4.427093 11.345555 4.659747 27 C 4.398058 4.502545 5.182016 11.509320 4.788065 28 C 5.483845 5.080344 6.531503 12.822276 5.635612 29 C 6.176452 5.530722 7.208145 13.915483 6.306660 30 C 5.916746 5.429097 6.690576 13.790396 6.209215 31 C 4.909435 4.874146 5.366030 12.572105 5.435009 32 H 2.101052 2.151162 6.370087 9.682596 1.081941 33 H 3.232416 2.149299 6.169751 12.299369 3.147101 34 H 3.261643 5.056527 1.907529 8.163359 4.409267 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908179 8.932332 3.350784 7.717404 8.207323 37 H 6.921430 9.124461 4.073539 5.635896 8.124762 38 H 8.109777 10.340640 5.835954 3.493171 9.151511 39 H 6.645564 8.712939 4.891965 3.494528 7.514860 40 H 5.142522 7.241861 2.525473 5.647407 6.240735 41 H 4.189396 4.576463 4.923847 10.699616 4.596006 42 H 7.124362 6.257622 8.281162 14.916467 7.132387 43 H 6.713662 6.094984 7.452701 14.704882 6.976480 44 H 3.262708 3.955245 4.086050 10.978986 4.118073 45 H 2.525014 4.187243 2.767007 9.223774 3.752451 46 H 5.647714 6.984996 2.990156 9.638248 6.683350 47 H 6.642693 7.932484 3.470410 10.546362 7.752713 48 H 6.086788 6.954805 4.179245 11.326960 6.993730 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392792 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901006 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969525 2.522588 1.504339 2.481252 17 C 7.214482 4.789552 4.817745 3.915583 4.672559 18 C 6.680886 4.387782 4.270166 3.670775 4.346705 19 C 10.393949 8.972061 8.928115 8.919971 9.263381 20 C 7.399993 5.369001 5.282846 4.933550 5.478300 21 C 8.386605 6.411863 6.528364 6.146310 6.769079 22 C 9.268703 7.491991 7.594963 7.344611 7.885201 23 C 9.275062 7.683405 7.629075 7.543387 7.934274 24 C 8.392752 6.839703 6.597976 6.599052 6.872930 25 C 7.414297 5.641201 5.342755 5.237076 5.562501 26 C 3.319165 2.518453 1.525002 2.538019 2.997950 27 C 3.751911 3.587975 2.534604 3.622778 3.664329 28 C 4.416139 4.729767 3.809702 4.770121 4.655325 29 C 4.715272 5.090069 4.354538 5.125933 5.093481 30 C 4.372316 4.400176 3.851719 4.424445 4.634197 31 C 3.676387 3.114031 2.564716 3.127938 3.614974 32 H 3.132195 4.460723 5.220260 6.637591 7.643309 33 H 1.081055 2.858750 3.601248 4.874324 5.925286 34 H 4.413563 2.665744 1.923670 2.470586 3.066010 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131655 5.747476 5.877038 4.951741 5.671681 37 H 8.625495 6.564877 6.820692 6.312891 7.046802 38 H 10.103813 8.352745 8.556515 8.275330 8.863588 39 H 8.645609 7.296882 6.939120 7.074753 7.214809 40 H 6.868872 5.155146 4.627118 4.613646 4.791227 41 H 4.046723 3.828657 2.726203 3.862673 3.817611 42 H 5.547967 6.138368 5.438428 6.176510 6.056796 43 H 5.013803 5.081043 4.701132 5.099703 5.346587 44 H 2.717326 1.091099 2.189647 2.811381 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178949 46 H 6.091056 4.227280 2.788534 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882899 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597312 2.535712 1.469441 4.229928 0.000000 21 C 4.722664 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452352 2.424894 23 C 6.327708 5.206822 4.270279 1.429011 2.800917 24 C 5.545463 4.944573 3.764667 2.452433 2.425319 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853927 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546681 30 C 5.875430 8.224400 7.967951 12.731052 9.097488 31 C 4.534315 6.862764 6.616149 11.491817 7.770045 32 H 6.777148 7.955815 7.073291 8.927411 7.172795 33 H 5.731591 7.623503 7.225558 11.306802 8.092716 34 H 2.423632 4.173432 3.158319 7.100100 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829013 2.741459 2.729870 4.583061 2.163391 38 H 6.866424 5.069180 4.648109 2.675454 3.408064 39 H 6.187453 5.883539 4.634031 2.675956 3.408612 40 H 3.784444 4.035254 2.687819 4.592467 2.152602 41 H 4.888079 7.130898 6.269364 9.753095 6.897772 42 H 7.643366 10.059191 9.629702 13.924449 10.616715 43 H 6.521784 8.787391 8.671918 13.627368 9.876296 44 H 3.380023 5.139817 5.009007 9.885450 6.130856 45 H 2.556540 3.927149 3.540183 8.132904 4.485791 46 H 2.766994 4.796208 4.187644 8.573817 5.083992 47 H 2.690437 4.482119 4.395359 9.435812 5.582033 48 H 3.436360 5.706863 5.403216 10.241550 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036466 9.077443 9.031274 7.922575 6.712400 27 C 8.698269 9.605493 9.359303 8.137016 7.052985 28 C 10.081520 10.988720 10.717731 9.473265 8.413858 29 C 10.846818 11.853697 11.708772 10.518615 9.377775 30 C 10.332341 11.439371 11.457456 10.361851 9.131784 31 C 8.978974 10.110002 10.189889 9.146958 7.885060 32 H 7.948444 8.400358 8.132942 7.369587 6.859100 33 H 9.105661 10.072773 10.137531 9.239086 8.180540 34 H 5.103331 5.998933 5.846432 4.729982 3.535836 35 H 6.804413 8.074362 8.403206 7.546284 6.171291 36 H 2.932196 4.252799 5.275702 5.288970 4.291936 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875421 3.411257 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247782 9.040377 8.663090 7.389037 6.406331 42 H 11.923888 12.919664 12.745668 11.534805 10.415958 43 H 11.065105 12.224332 12.325167 11.275117 10.012334 44 H 7.095335 8.254072 8.567404 7.791207 6.554837 45 H 5.426123 6.526790 6.825764 6.107364 4.917503 46 H 6.440754 7.428332 7.307558 6.150628 4.920060 47 H 6.779496 7.936267 8.091759 7.127042 5.814695 48 H 7.831982 8.935015 8.935033 7.822226 6.540011 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627969 5.616666 6.436674 7.198431 7.207979 33 H 3.174176 3.707461 4.121335 4.109451 3.623713 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600774 10.033371 9.220645 37 H 8.340735 9.143956 10.514574 11.166445 10.527479 38 H 10.055760 10.629475 12.015067 12.850776 12.390341 39 H 8.144757 8.174174 9.455713 10.593244 10.578479 40 H 5.893519 6.117450 7.455324 8.467925 8.313861 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995529 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324187 3.653436 4.731991 5.436516 5.219839 47 H 4.007345 4.726430 5.637063 5.957006 5.402466 48 H 2.666408 3.192195 3.926365 4.232196 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472040 0.000000 33 H 3.117172 4.163172 0.000000 34 H 4.434974 5.040324 4.990456 0.000000 35 H 2.835357 7.123707 4.775676 3.474753 0.000000 36 H 7.860921 8.760490 8.544678 5.216188 5.207827 37 H 9.150392 8.403784 9.278444 5.631670 6.818140 38 H 11.044741 9.155393 10.910885 7.022412 8.942667 39 H 9.441241 7.423595 9.517859 5.019227 8.084090 40 H 7.126873 6.494829 7.597423 2.752262 5.630492 41 H 3.369651 5.280822 4.269646 3.172574 4.523807 42 H 3.390748 7.979684 4.876536 6.933496 6.066636 43 H 2.136503 7.996103 4.120423 6.556915 4.579106 44 H 2.813042 5.156232 2.674039 3.644859 2.556623 45 H 4.109389 4.602900 3.785350 2.558478 3.022907 46 H 4.246923 7.426668 6.270260 2.646013 3.063027 47 H 4.426128 8.601576 6.839904 3.874279 2.512201 48 H 3.062288 7.887487 5.749388 3.741838 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312235 0.000000 38 H 4.712224 2.456521 0.000000 39 H 6.302904 4.960175 4.306913 0.000000 40 H 4.764137 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804188 10.086084 7.324587 5.426036 42 H 11.096122 12.249496 13.922125 11.567825 9.485767 43 H 9.734634 11.177282 13.144212 11.543759 9.235816 44 H 6.030726 7.107271 9.061353 8.306335 6.113537 45 H 4.832532 5.528668 7.345068 6.678600 4.606694 46 H 5.807128 6.876377 8.453262 6.377317 4.041499 47 H 5.372228 6.965043 8.864995 7.545708 5.158364 48 H 6.703009 8.111959 9.924059 8.087233 5.702665 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538488 0.000000 45 H 4.566542 7.201887 6.089709 1.771813 0.000000 46 H 3.494523 6.390638 6.054389 4.766711 4.410452 47 H 4.896114 6.870054 5.981434 4.905118 4.824664 48 H 3.557314 5.128277 4.538819 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693177970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000019 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 2038. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2754 2737. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2039. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2629 2492. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000033 0.000000712 0.000000318 2 9 0.000000348 0.000001088 0.000000666 3 9 -0.000000423 0.000000340 -0.000000117 4 8 -0.000000139 -0.000000064 -0.000000029 5 7 0.000000760 -0.000000135 0.000000479 6 7 0.000000640 -0.000000569 0.000000073 7 7 0.000001128 -0.000000446 0.000000411 8 7 -0.000000149 0.000000044 -0.000000065 9 7 -0.000000370 -0.000002075 -0.000001105 10 6 0.000000941 -0.000000780 0.000000279 11 6 0.000000802 -0.000000257 0.000000412 12 6 0.000000522 0.000000264 0.000000387 13 6 0.000000002 0.000000287 0.000000162 14 6 -0.000000168 0.000000654 0.000000154 15 6 -0.000000667 0.000000825 -0.000000041 16 6 -0.000000214 0.000000471 0.000000142 17 6 -0.000000029 0.000000261 0.000000104 18 6 -0.000000121 -0.000000044 -0.000000148 19 6 -0.000000536 -0.000001608 -0.000001111 20 6 -0.000000196 -0.000000478 -0.000000383 21 6 -0.000000028 -0.000000678 -0.000000244 22 6 -0.000000056 -0.000001084 -0.000000518 23 6 -0.000000235 -0.000001332 -0.000000747 24 6 -0.000000439 -0.000001144 -0.000000652 25 6 -0.000000382 -0.000000719 -0.000000550 26 6 -0.000000026 0.000000537 0.000000182 27 6 -0.000000221 0.000000343 0.000000040 28 6 -0.000000264 0.000000552 0.000000057 29 6 -0.000000103 0.000000895 0.000000328 30 6 0.000000064 0.000001098 0.000000565 31 6 0.000000113 0.000000905 0.000000460 32 1 0.000001031 -0.000001123 0.000000132 33 1 0.000000924 0.000000207 0.000000622 34 1 -0.000000161 -0.000000112 -0.000000189 35 1 -0.000000020 0.000000933 0.000000391 36 1 -0.000000012 0.000000275 0.000000123 37 1 0.000000112 -0.000000488 -0.000000122 38 1 0.000000001 -0.000001184 -0.000000525 39 1 -0.000000627 -0.000001300 -0.000000953 40 1 -0.000000495 -0.000000600 -0.000000565 41 1 -0.000000339 0.000000059 -0.000000173 42 1 -0.000000148 0.000001052 0.000000360 43 1 0.000000207 0.000001390 0.000000719 44 1 0.000000642 0.000000450 0.000000615 45 1 0.000000525 0.000000035 0.000000302 46 1 -0.000000779 0.000000534 -0.000000236 47 1 -0.000000772 0.000001033 -0.000000024 48 1 -0.000000678 0.000000977 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002075 RMS 0.000000605 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 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -4.37D-11 DEPred=-1.06D-11 R= 4.10D+00 Trust test= 4.10D+00 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 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 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-2.30626641D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -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 0.000138 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.010567D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965473 7.979386 6.699118 2 9 0 -1.993587 10.817062 2.790058 3 9 0 2.391072 9.345639 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110959 11.214344 5.090830 6 7 0 2.125212 10.941048 5.939622 7 7 0 2.681800 12.650505 4.565857 8 7 0 -0.489284 7.380113 6.492279 9 7 0 3.766240 4.199940 11.972470 10 6 0 3.039719 11.827058 5.584922 11 6 0 1.460333 12.231167 4.281558 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277651 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981167 4.681994 11.262305 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110551 6.363032 10.063671 22 6 0 0.820047 5.787207 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265950 5.345821 9.012366 25 6 0 1.325537 5.921053 8.171990 26 6 0 0.071671 9.646019 2.730611 27 6 0 1.188203 9.284994 1.974452 28 6 0 1.302793 9.709722 0.659449 29 6 0 0.338849 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883996 6.085717 33 1 0 0.802744 12.631564 3.522651 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979286 4.143888 36 1 0 -2.733834 7.069993 8.960795 37 1 0 -1.020647 6.776446 10.485649 38 1 0 0.630873 5.739957 11.979858 39 1 0 3.190928 4.948813 8.607959 40 1 0 1.514054 5.969914 7.105433 41 1 0 1.960916 8.672304 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566286 11.471869 0.357104 44 1 0 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6.346261 9.526209 4.977269 5.927365 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242484 7.976887 9.179127 20 C 3.982879 7.642662 9.472171 4.749097 6.060089 21 C 4.699297 8.734394 10.829250 6.071741 7.053826 22 C 6.073851 9.959736 11.624699 6.958691 7.964597 23 C 6.764699 10.225749 11.204477 6.763508 8.011893 24 C 6.297188 9.316397 9.899009 5.607050 7.152064 25 C 4.981853 7.997042 8.962584 4.469170 6.128501 26 C 5.267918 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666083 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611307 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920110 6.824062 4.796505 3.125377 33 H 6.777327 3.413001 5.101442 4.320113 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249224 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746160 11.360710 6.574324 7.303613 38 H 6.770153 10.822071 12.673484 7.979725 8.812385 39 H 7.122453 9.755179 9.735940 5.795225 7.480198 40 H 4.926382 7.377049 7.952751 3.622189 5.632509 41 H 6.561040 4.513746 2.589579 2.251079 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150926 2.316399 6.159082 3.361913 2.072229 45 H 3.497180 3.845946 6.772779 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463572 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452109 6.445456 0.000000 9 N 9.194061 11.289198 7.632529 0.000000 10 C 1.321798 1.358184 5.749128 9.975046 0.000000 11 C 2.203554 1.322366 5.676356 11.356406 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298086 4.422531 2.970542 10.011832 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733515 15 C 5.743590 6.945539 3.172206 10.364954 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038065 8.044177 2.306733 7.760541 7.353777 18 C 5.252272 7.378216 1.378668 6.862484 6.559763 19 C 8.260712 10.412934 6.486681 1.163207 9.126228 20 C 5.642871 7.882507 2.462903 5.393135 6.868943 21 C 6.554742 8.806560 3.732658 4.832391 7.735565 22 C 7.280034 9.531830 4.877856 3.510297 8.354278 23 C 7.206583 9.422234 5.089873 2.592218 8.190274 24 C 6.384992 8.561704 4.252117 3.510859 7.372416 25 C 5.551873 7.754300 2.871213 4.833520 6.671749 26 C 4.023914 4.382674 4.427092 11.345554 4.659757 27 C 4.398076 4.502540 5.182016 11.509318 4.788078 28 C 5.483865 5.080343 6.531503 12.822275 5.635629 29 C 6.176470 5.530729 7.208145 13.915481 6.306679 30 C 5.916761 5.429108 6.690577 13.790394 6.209232 31 C 4.909447 4.874154 5.366030 12.572104 5.435022 32 H 2.101052 2.151162 6.370071 9.682555 1.081941 33 H 3.232416 2.149299 6.169745 12.299351 3.147101 34 H 3.261640 5.056509 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908175 8.932340 3.350784 7.717407 8.207320 37 H 6.921466 9.124507 4.073545 5.635895 8.124800 38 H 8.109800 10.340668 5.835957 3.493170 9.151533 39 H 6.645499 8.712856 4.891962 3.494528 7.514777 40 H 5.142451 7.241779 2.525468 5.647407 6.240652 41 H 4.189414 4.576451 4.923846 10.699614 4.596015 42 H 7.124382 6.257630 8.281162 14.916465 7.132408 43 H 6.713675 6.094999 7.452702 14.704881 6.976497 44 H 3.262706 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752448 46 H 5.647718 6.984985 2.990160 9.638254 6.683348 47 H 6.642694 7.932479 3.470413 10.546367 7.752711 48 H 6.086795 6.954802 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900999 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789562 4.817748 3.915583 4.672554 18 C 6.680886 4.387788 4.270168 3.670775 4.346705 19 C 10.393930 8.972060 8.928114 8.919972 9.263386 20 C 7.399987 5.369005 5.282848 4.933551 5.478301 21 C 8.386627 6.411886 6.528377 6.146314 6.769076 22 C 9.268717 7.492009 7.594973 7.344614 7.885200 23 C 9.275047 7.683406 7.629075 7.543388 7.934278 24 C 8.392708 6.839685 6.597965 6.599050 6.872939 25 C 7.414255 5.641182 5.342743 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751897 3.587976 2.534604 3.622778 3.664327 28 C 4.416128 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874321 5.925275 34 H 4.413546 2.665743 1.923669 2.470586 3.066013 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747486 5.877041 4.951741 5.671676 37 H 8.625543 6.564917 6.820716 6.312899 7.046796 38 H 10.103843 8.352773 8.556531 8.275335 8.863584 39 H 8.645542 7.296851 6.939101 7.074749 7.214821 40 H 6.868802 5.155108 4.627092 4.613641 4.791242 41 H 4.046704 3.828658 2.726203 3.862672 3.817610 42 H 5.547964 6.138367 5.438428 6.176510 6.056794 43 H 5.013810 5.081043 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732847 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403227 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764667 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519816 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907454 9.546682 30 C 5.875430 8.224403 7.967953 12.731051 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955806 7.073276 8.927373 7.172773 33 H 5.731593 7.623520 7.225563 11.306787 8.092714 34 H 2.423631 4.173432 3.158319 7.100099 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940728 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616715 43 H 6.521785 8.787394 8.671920 13.627367 9.876298 44 H 3.380031 5.139834 5.009018 9.885453 6.130865 45 H 2.556541 3.927158 3.540190 8.132906 4.485796 46 H 2.766994 4.796204 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435816 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036478 9.077453 9.031273 7.922564 6.712389 27 C 8.698280 9.605502 9.359302 8.137005 7.052973 28 C 10.081531 10.988729 10.717730 9.473253 8.413846 29 C 10.846829 11.853706 11.708772 10.518604 9.377764 30 C 10.332353 11.439381 11.457456 10.361841 9.131773 31 C 8.978987 10.110012 10.189889 9.146949 7.885050 32 H 7.948451 8.400358 8.132908 7.369522 6.859039 33 H 9.105687 10.072791 10.137519 9.239047 8.180503 34 H 5.103341 5.998941 5.846432 4.729971 3.535822 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932191 4.252797 5.275705 5.288976 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663089 7.389025 6.406318 42 H 11.923899 12.919674 12.745668 11.534795 10.415948 43 H 11.065117 12.224342 12.325167 11.275108 10.012324 44 H 7.095362 8.254095 8.567408 7.791194 6.554823 45 H 5.426150 6.526812 6.825768 6.107349 4.917486 46 H 6.440751 7.428331 7.307564 6.150640 4.920072 47 H 6.779487 7.936261 8.091763 7.127056 5.814710 48 H 7.831980 8.935015 8.935037 7.822234 6.540018 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627983 5.616685 6.436698 7.198456 7.208000 33 H 3.174157 3.707429 4.121303 4.109429 3.623703 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220647 37 H 8.340757 9.143976 10.514594 11.166466 10.527501 38 H 10.055775 10.629490 12.015082 12.850792 12.390357 39 H 8.144737 8.174153 9.455693 10.593225 10.578460 40 H 5.893495 6.117425 7.455300 8.467904 8.313841 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995525 4.059895 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653433 4.731987 5.436512 5.219836 47 H 4.007344 4.726429 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163172 0.000000 34 H 4.434974 5.040314 4.990437 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760482 8.544698 5.216189 5.207826 37 H 9.150414 8.403818 9.278497 5.631688 6.818149 38 H 11.044757 9.155411 10.910919 7.022425 8.942672 39 H 9.441223 7.423501 9.517796 5.019208 8.084084 40 H 7.126851 6.494740 7.597359 2.752231 5.630486 41 H 3.369651 5.280838 4.269611 3.172575 4.523807 42 H 3.390748 7.979712 4.876514 6.933496 6.066637 43 H 2.136503 7.996124 4.120423 6.556915 4.579108 44 H 2.813039 5.156231 2.674049 3.644859 2.556626 45 H 4.109387 4.602896 3.785355 2.558479 3.022901 46 H 4.246920 7.426668 6.270242 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749375 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312220 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302913 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804207 10.086098 7.324565 5.426008 42 H 11.096124 12.249516 13.922141 11.567805 9.485746 43 H 9.734638 11.177305 13.144229 11.543741 9.235797 44 H 6.030744 7.107316 9.061385 8.306309 6.113506 45 H 4.832543 5.528712 7.345099 6.678572 4.606656 46 H 5.807124 6.876371 8.453258 6.377333 4.041520 47 H 5.372219 6.965026 8.864983 7.545729 5.158391 48 H 6.703003 8.111956 9.924057 8.087244 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494520 6.390634 6.054386 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824663 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695056300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000019 -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 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2723 2658. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000022 0.000000701 0.000000309 2 9 0.000000274 0.000001110 0.000000677 3 9 -0.000000469 0.000000361 -0.000000097 4 8 -0.000000137 -0.000000028 -0.000000195 5 7 0.000000558 -0.000000129 0.000000152 6 7 0.000000942 -0.000000667 0.000000441 7 7 0.000000839 -0.000000663 0.000000434 8 7 -0.000000178 0.000000058 -0.000000139 9 7 -0.000000408 -0.000002059 -0.000001134 10 6 0.000000942 -0.000000678 0.000000083 11 6 0.000001144 0.000000149 0.000000521 12 6 0.000000403 0.000000038 0.000000353 13 6 0.000000062 0.000000330 0.000000171 14 6 -0.000000184 0.000000645 0.000000205 15 6 -0.000000609 0.000000803 -0.000000011 16 6 -0.000000157 0.000000467 0.000000034 17 6 -0.000000047 0.000000286 0.000000069 18 6 -0.000000200 -0.000000078 0.000000032 19 6 -0.000000419 -0.000001680 -0.000001023 20 6 -0.000000181 -0.000000482 -0.000000278 21 6 -0.000000036 -0.000000633 -0.000000330 22 6 -0.000000028 -0.000001067 -0.000000557 23 6 -0.000000318 -0.000001299 -0.000000698 24 6 -0.000000476 -0.000001146 -0.000000743 25 6 -0.000000374 -0.000000766 -0.000000545 26 6 -0.000000010 0.000000529 0.000000274 27 6 -0.000000170 0.000000342 -0.000000019 28 6 -0.000000250 0.000000531 0.000000087 29 6 -0.000000109 0.000000911 0.000000347 30 6 0.000000119 0.000001090 0.000000477 31 6 0.000000112 0.000000933 0.000000457 32 1 0.000000975 -0.000001148 0.000000106 33 1 0.000000902 0.000000159 0.000000670 34 1 -0.000000177 -0.000000159 -0.000000122 35 1 -0.000000043 0.000000934 0.000000384 36 1 0.000000057 0.000000265 0.000000129 37 1 0.000000127 -0.000000434 -0.000000136 38 1 0.000000024 -0.000001158 -0.000000510 39 1 -0.000000632 -0.000001342 -0.000000948 40 1 -0.000000533 -0.000000612 -0.000000601 41 1 -0.000000318 0.000000050 -0.000000166 42 1 -0.000000147 0.000001040 0.000000382 43 1 0.000000199 0.000001382 0.000000737 44 1 0.000000634 0.000000486 0.000000554 45 1 0.000000532 0.000000058 0.000000402 46 1 -0.000000793 0.000000538 -0.000000243 47 1 -0.000000788 0.000001033 -0.000000016 48 1 -0.000000677 0.000001002 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 RMS 0.000000608 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 0.000000043 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= 3.18D-12 DEPred=-1.01D-11 R=-3.15D-01 Trust test=-3.15D-01 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 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 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-3.29593593D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. 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 3.28292 -0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 -0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 -0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 -0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11215 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 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-0.00000 0.01324 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000027 0.000004 NO Predicted change in Energy=-1.371647D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965469 7.979391 6.699118 2 9 0 -1.993586 10.817056 2.790058 3 9 0 2.391085 9.345650 -0.041697 4 8 0 1.083797 8.428310 4.480286 5 7 0 1.110950 11.214351 5.090828 6 7 0 2.125217 10.941053 5.939604 7 7 0 2.681767 12.650538 4.565857 8 7 0 -0.489283 7.380105 6.492276 9 7 0 3.766230 4.199919 11.972468 10 6 0 3.039709 11.827079 5.584904 11 6 0 1.460301 12.231191 4.281569 12 6 0 -0.109733 10.439014 5.114067 13 6 0 -0.053225 9.196318 4.182439 14 6 0 -1.352497 8.344416 4.379583 15 6 0 -1.369601 7.119271 3.455852 16 6 0 -1.475247 7.895610 5.810156 17 6 0 -2.183635 7.277658 8.054229 18 6 0 -0.864002 7.030442 7.772138 19 6 0 2.981159 4.681978 11.262304 20 6 0 0.123673 6.433769 8.681939 21 6 0 -0.110532 6.363070 10.063676 22 6 0 0.820064 5.787241 10.912892 23 6 0 2.016350 5.273838 10.389998 24 6 0 2.265926 5.345770 9.012360 25 6 0 1.325516 5.921006 8.171984 26 6 0 0.071676 9.646019 2.730613 27 6 0 1.188212 9.284998 1.974457 28 6 0 1.302803 9.709729 0.659454 29 6 0 0.338858 10.493385 0.044096 30 6 0 -0.779687 10.860659 0.785681 31 6 0 -0.892152 10.436132 2.099933 32 1 0 3.997086 11.884020 6.085687 33 1 0 0.802697 12.631592 3.522677 34 1 0 0.898810 7.980881 5.329979 35 1 0 -2.210898 8.979276 4.143882 36 1 0 -2.733829 7.070004 8.960798 37 1 0 -1.020610 6.776521 10.485657 38 1 0 0.630905 5.740022 11.979868 39 1 0 3.190888 4.948727 8.607949 40 1 0 1.514018 5.969838 7.105423 41 1 0 1.960926 8.672310 2.421532 42 1 0 0.461938 10.806432 -0.986568 43 1 0 -1.566282 11.471867 0.357106 44 1 0 -0.941656 11.087912 4.835978 45 1 0 -0.251920 10.115134 6.146432 46 1 0 -0.489817 6.497028 3.635495 47 1 0 -2.264906 6.519235 3.637489 48 1 0 -1.371355 7.427244 2.407450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927235 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795710 0.000000 5 N 5.446903 3.884525 5.610134 2.852284 0.000000 6 N 5.938298 5.186478 6.196124 3.086753 1.350499 7 N 7.632934 5.326729 5.677704 4.515311 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384774 9 N 9.349246 12.699553 13.141908 9.011523 10.178887 10 C 7.218610 5.845115 6.183594 4.073991 2.083184 11 C 6.596195 4.019169 5.280466 3.826636 1.345701 12 C 4.088686 3.015433 5.833647 2.422628 1.446290 13 C 4.036799 2.886264 4.882650 1.404054 2.500587 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715559 3.808707 5.597532 2.963479 5.059245 16 C 1.737249 4.233736 7.162075 2.932752 4.268477 17 C 1.714649 6.346255 9.526209 4.977267 5.927359 18 C 2.543235 6.358894 8.775636 4.072376 5.347425 19 C 8.188894 11.583014 12.242485 7.976889 9.179144 20 C 3.982879 7.642660 9.472171 4.749097 6.060095 21 C 4.699298 8.734380 10.829239 6.071728 7.053804 22 C 6.073852 9.959724 11.624689 6.958680 7.964582 23 C 6.764698 10.225749 11.204478 6.763509 8.011907 24 C 6.297185 9.316408 9.899023 5.607065 7.152106 25 C 4.981850 7.997053 8.962598 4.469187 6.128544 26 C 5.267915 2.374904 3.627062 2.359779 3.018339 27 C 6.424959 3.624395 2.348501 2.650282 3.666080 28 C 7.595377 4.078214 1.344813 4.035932 4.683778 29 C 7.843982 3.617370 2.352932 4.949672 5.156106 30 C 6.931672 2.343710 3.610207 4.799895 4.715283 31 C 5.611303 1.354449 4.068829 3.688062 3.682865 32 H 8.006222 6.920096 6.824030 4.796508 3.125377 33 H 6.777302 3.412986 5.101485 4.320140 2.136046 34 H 4.099658 4.781322 5.739719 0.977953 3.249234 35 H 2.845765 2.292923 6.231496 3.357343 4.114237 36 H 2.448641 7.257162 10.606047 6.041048 6.850884 37 H 4.423488 8.746133 11.360689 6.574300 7.303565 38 H 6.770154 10.822053 12.673468 7.979708 8.812354 39 H 7.122450 9.755199 9.735964 5.795251 7.480262 40 H 4.926377 7.377071 7.952777 3.622226 5.632581 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994052 6.125550 43 H 7.374024 2.555508 4.510054 5.769469 5.444448 44 H 4.150905 2.316400 6.159087 3.361913 2.072228 45 H 3.497171 3.845951 6.772777 2.721315 2.044503 46 H 4.208568 4.651744 5.471378 2.630548 5.189757 47 H 3.463584 4.388966 6.572920 3.945718 5.962609 48 H 4.611343 3.467620 4.882064 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452124 6.445472 0.000000 9 N 9.194088 11.289238 7.632528 0.000000 10 C 1.321798 1.358184 5.749146 9.975088 0.000000 11 C 2.203554 1.322365 5.676367 11.356433 2.087228 12 C 2.434863 3.603310 3.376454 10.049232 3.473816 13 C 3.298081 4.422536 2.970542 10.011833 4.295818 14 C 4.612015 5.903615 2.477601 10.051375 5.733517 15 C 5.743587 6.945545 3.172202 10.364947 6.792520 16 C 4.717502 6.437266 1.305051 8.894116 5.990995 17 C 6.038071 8.044173 2.306734 7.760539 7.353783 18 C 5.252284 7.378224 1.378668 6.862483 6.559777 19 C 8.260738 10.412971 6.486680 1.163207 9.126267 20 C 5.642888 7.882524 2.462903 5.393134 6.868965 21 C 6.554729 8.806543 3.732654 4.832391 7.735555 22 C 7.280028 9.531823 4.877853 3.510297 8.354276 23 C 7.206607 9.422266 5.089872 2.592218 8.190309 24 C 6.385047 8.561772 4.252119 3.510859 7.372487 25 C 5.551929 7.754364 2.871216 4.833519 6.671816 26 C 4.023900 4.382674 4.427093 11.345555 4.659745 27 C 4.398055 4.502546 5.182017 11.509320 4.788063 28 C 5.483841 5.080343 6.531503 12.822276 5.635608 29 C 6.176448 5.530720 7.208145 13.915483 6.306655 30 C 5.916743 5.429094 6.690576 13.790396 6.209210 31 C 4.909433 4.874143 5.366030 12.572105 5.435006 32 H 2.101052 2.151162 6.370092 9.682608 1.081941 33 H 3.232417 2.149299 6.169753 12.299374 3.147101 34 H 3.261646 5.056531 1.907530 8.163359 4.409271 35 H 5.086755 6.131427 3.322087 10.947835 6.144542 36 H 6.908181 8.932332 3.350784 7.717403 8.207324 37 H 6.921427 9.124456 4.073538 5.635896 8.124759 38 H 8.109777 10.340639 5.835953 3.493170 9.151511 39 H 6.645577 8.712956 4.891966 3.494528 7.514878 40 H 5.142536 7.241877 2.525474 5.647407 6.240752 41 H 4.189393 4.576465 4.923847 10.699616 4.596005 42 H 7.124358 6.257619 8.281162 14.916467 7.132382 43 H 6.713659 6.094979 7.452701 14.704882 6.976475 44 H 3.262709 3.955245 4.086049 10.978986 4.118073 45 H 2.525015 4.187243 2.767008 9.223773 3.752451 46 H 5.647714 6.984998 2.990155 9.638245 6.683352 47 H 6.642694 7.932485 3.470410 10.546360 7.752714 48 H 6.086787 6.954805 4.179244 11.326958 6.993729 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392793 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901006 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969525 2.522588 1.504339 2.481252 17 C 7.214481 4.789550 4.817744 3.915583 4.672559 18 C 6.680887 4.387782 4.270166 3.670775 4.346705 19 C 10.393954 8.972062 8.928115 8.919970 9.263380 20 C 7.399996 5.369001 5.282846 4.933550 5.478299 21 C 8.386604 6.411860 6.528363 6.146310 6.769079 22 C 9.268703 7.491989 7.594961 7.344610 7.885201 23 C 9.275067 7.683406 7.629075 7.543386 7.934272 24 C 8.392761 6.839706 6.597978 6.599052 6.872928 25 C 7.414306 5.641204 5.342757 5.237077 5.562499 26 C 3.319165 2.518453 1.525002 2.538019 2.997950 27 C 3.751913 3.587975 2.534604 3.622779 3.664329 28 C 4.416140 4.729767 3.809702 4.770121 4.655325 29 C 4.715271 5.090069 4.354538 5.125933 5.093481 30 C 4.372314 4.400176 3.851719 4.424445 4.634198 31 C 3.676385 3.114031 2.564716 3.127938 3.614974 32 H 3.132195 4.460723 5.220260 6.637592 7.643310 33 H 1.081055 2.858750 3.601250 4.874324 5.925287 34 H 4.413567 2.665745 1.923670 2.470586 3.066009 35 H 4.906283 2.736236 2.168904 1.093369 2.154248 36 H 8.131653 5.747474 5.877037 4.951741 5.671682 37 H 8.625489 6.564871 6.820689 6.312891 7.046803 38 H 10.103810 8.352741 8.556512 8.275330 8.863588 39 H 8.645622 7.296887 6.939124 7.074753 7.214806 40 H 6.868885 5.155153 4.627122 4.613646 4.791223 41 H 4.046726 3.828657 2.726203 3.862673 3.817611 42 H 5.547966 6.138367 5.438428 6.176510 6.056797 43 H 5.013800 5.081043 4.701132 5.099703 5.346588 44 H 2.717325 1.091099 2.189646 2.811380 4.223505 45 H 3.299563 1.091280 2.177377 2.732850 4.178950 46 H 6.091058 4.227279 2.788534 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882899 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433011 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722663 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452351 2.424894 23 C 6.327708 5.206821 4.270278 1.429010 2.800917 24 C 5.545464 4.944573 3.764667 2.452433 2.425318 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290604 6.763101 27 C 4.872064 7.236186 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853927 8.745429 29 C 6.579276 8.992558 8.553449 12.907455 9.546681 30 C 5.875429 8.224400 7.967951 12.731052 9.097488 31 C 4.534315 6.862764 6.616149 11.491817 7.770045 32 H 6.777150 7.955818 7.073296 8.927422 7.172802 33 H 5.731590 7.623500 7.225558 11.306807 8.092717 34 H 2.423632 4.173432 3.158319 7.100100 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607623 2.940727 37 H 4.829012 2.741460 2.729869 4.583061 2.163391 38 H 6.866423 5.069181 4.648109 2.675454 3.408064 39 H 6.187453 5.883538 4.634031 2.675956 3.408612 40 H 3.784444 4.035253 2.687818 4.592466 2.152602 41 H 4.888080 7.130898 6.269364 9.753095 6.897772 42 H 7.643366 10.059191 9.629702 13.924449 10.616715 43 H 6.521784 8.787390 8.671918 13.627368 9.876296 44 H 3.380020 5.139814 5.009005 9.885450 6.130855 45 H 2.556540 3.927147 3.540182 8.132904 4.485790 46 H 2.766994 4.796209 4.187644 8.573814 5.083992 47 H 2.690437 4.482120 4.395359 9.435810 5.582032 48 H 3.436360 5.706864 5.403216 10.241548 6.526202 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036464 9.077442 9.031274 7.922576 6.712403 27 C 8.698268 9.605492 9.359303 8.137018 7.052987 28 C 10.081519 10.988719 10.717731 9.473267 8.413860 29 C 10.846817 11.853695 11.708772 10.518617 9.377777 30 C 10.332340 11.439370 11.457456 10.361853 9.131786 31 C 8.978973 10.110001 10.189889 9.146960 7.885062 32 H 7.948447 8.400363 8.132952 7.369603 6.859114 33 H 9.105659 10.072772 10.137534 9.239094 8.180547 34 H 5.103329 5.998932 5.846433 4.729984 3.535838 35 H 6.804412 8.074362 8.403206 7.546284 6.171292 36 H 2.932197 4.252800 5.275702 5.288969 4.291935 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247781 9.040375 8.663090 7.389039 6.406334 42 H 11.923887 12.919663 12.745668 11.534807 10.415960 43 H 11.065103 12.224330 12.325167 11.275119 10.012336 44 H 7.095331 8.254069 8.567403 7.791209 6.554839 45 H 5.426119 6.526788 6.825764 6.107367 4.917506 46 H 6.440754 7.428331 7.307556 6.150625 4.920057 47 H 6.779497 7.936268 8.091758 7.127039 5.814692 48 H 7.831982 8.935014 8.935031 7.822224 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627967 5.616663 6.436669 7.198425 7.207974 33 H 3.174178 3.707465 4.121339 4.109453 3.623712 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766228 4.043986 5.002089 5.059844 4.106760 36 H 7.302186 8.312495 9.600774 10.033371 9.220644 37 H 8.340732 9.143953 10.514572 11.166442 10.527476 38 H 10.055757 10.629473 12.015065 12.850774 12.390339 39 H 8.144760 8.174178 9.455717 10.593247 10.578482 40 H 5.893523 6.117454 7.455327 8.467929 8.313865 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745626 3.996891 4.937645 4.995530 4.059899 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324188 3.653437 4.731992 5.436517 5.219840 47 H 4.007345 4.726430 5.637064 5.957006 5.402467 48 H 2.666408 3.192196 3.926365 4.232196 3.842986 31 32 33 34 35 31 C 0.000000 32 H 6.472037 0.000000 33 H 3.117171 4.163172 0.000000 34 H 4.434974 5.040327 4.990460 0.000000 35 H 2.835356 7.123707 4.775674 3.474753 0.000000 36 H 7.860920 8.760493 8.544674 5.216188 5.207827 37 H 9.150389 8.403782 9.278437 5.631667 6.818139 38 H 11.044738 9.155395 10.910881 7.022410 8.942666 39 H 9.441244 7.423615 9.517871 5.019230 8.084090 40 H 7.126876 6.494847 7.597435 2.752268 5.630492 41 H 3.369651 5.280820 4.269652 3.172574 4.523807 42 H 3.390748 7.979678 4.876537 6.933496 6.066636 43 H 2.136503 7.996097 4.120420 6.556915 4.579106 44 H 2.813043 5.156232 2.674038 3.644858 2.556622 45 H 4.109390 4.602901 3.785349 2.558478 3.022908 46 H 4.246924 7.426669 6.270263 2.646012 3.063027 47 H 4.426128 8.601577 6.839904 3.874278 2.512201 48 H 3.062288 7.887486 5.749389 3.741837 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312238 0.000000 38 H 4.712225 2.456521 0.000000 39 H 6.302903 4.960175 4.306913 0.000000 40 H 4.764136 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804185 10.086082 7.324591 5.426040 42 H 11.096122 12.249493 13.922123 11.567828 9.485770 43 H 9.734634 11.177280 13.144210 11.543762 9.235819 44 H 6.030722 7.107264 9.061348 8.306340 6.113542 45 H 4.832531 5.528661 7.345063 6.678604 4.606700 46 H 5.807129 6.876378 8.453262 6.377313 4.041495 47 H 5.372230 6.965046 8.864997 7.545704 5.158359 48 H 6.703010 8.111960 9.924059 8.087230 5.702662 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482150 5.995945 4.538488 0.000000 45 H 4.566542 7.201887 6.089710 1.771813 0.000000 46 H 3.494523 6.390639 6.054389 4.766711 4.410452 47 H 4.896114 6.870054 5.981434 4.905117 4.824665 48 H 3.557314 5.128278 4.538819 4.413942 4.738974 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293477 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692642366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000020 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2657. 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 3.77D-15 for 2657. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3643 726. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000017 0.000000716 0.000000324 2 9 0.000000362 0.000001084 0.000000659 3 9 -0.000000412 0.000000336 -0.000000125 4 8 -0.000000139 -0.000000061 -0.000000018 5 7 0.000000768 -0.000000168 0.000000530 6 7 0.000000593 -0.000000528 -0.000000000 7 7 0.000001212 -0.000000407 0.000000422 8 7 -0.000000145 0.000000048 -0.000000069 9 7 -0.000000389 -0.000002064 -0.000001122 10 6 0.000000933 -0.000000811 0.000000309 11 6 0.000000725 -0.000000334 0.000000422 12 6 0.000000564 0.000000304 0.000000388 13 6 -0.000000002 0.000000310 0.000000162 14 6 -0.000000170 0.000000650 0.000000152 15 6 -0.000000674 0.000000824 -0.000000046 16 6 -0.000000202 0.000000447 0.000000198 17 6 -0.000000030 0.000000263 0.000000095 18 6 -0.000000106 -0.000000037 -0.000000195 19 6 -0.000000444 -0.000001663 -0.000001026 20 6 -0.000000198 -0.000000473 -0.000000399 21 6 -0.000000056 -0.000000668 -0.000000238 22 6 -0.000000118 -0.000001057 -0.000000498 23 6 -0.000000226 -0.000001337 -0.000000746 24 6 -0.000000439 -0.000001133 -0.000000720 25 6 -0.000000383 -0.000000709 -0.000000585 26 6 -0.000000028 0.000000536 0.000000161 27 6 -0.000000240 0.000000345 0.000000060 28 6 -0.000000263 0.000000550 0.000000062 29 6 -0.000000106 0.000000897 0.000000321 30 6 0.000000054 0.000001098 0.000000582 31 6 0.000000123 0.000000894 0.000000470 32 1 0.000001045 -0.000001119 0.000000137 33 1 0.000000908 0.000000226 0.000000597 34 1 -0.000000161 -0.000000113 -0.000000192 35 1 -0.000000016 0.000000931 0.000000390 36 1 -0.000000020 0.000000276 0.000000130 37 1 0.000000114 -0.000000495 -0.000000125 38 1 -0.000000006 -0.000001187 -0.000000510 39 1 -0.000000614 -0.000001301 -0.000000959 40 1 -0.000000496 -0.000000598 -0.000000548 41 1 -0.000000343 0.000000061 -0.000000174 42 1 -0.000000148 0.000001054 0.000000353 43 1 0.000000206 0.000001392 0.000000716 44 1 0.000000648 0.000000442 0.000000624 45 1 0.000000531 0.000000039 0.000000277 46 1 -0.000000779 0.000000534 -0.000000235 47 1 -0.000000771 0.000001030 -0.000000027 48 1 -0.000000678 0.000000973 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 RMS 0.000000606 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 0.000000040 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= 1.77D-11 DEPred=-1.37D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 8.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 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 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-3.31876639D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 -0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 0.00000 0.00000 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0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000028 0.000004 NO Predicted change in Energy=-1.465078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979387 6.699119 2 9 0 -1.993588 10.817062 2.790058 3 9 0 2.391072 9.345639 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110960 11.214344 5.090830 6 7 0 2.125211 10.941048 5.939623 7 7 0 2.681801 12.650504 4.565856 8 7 0 -0.489285 7.380114 6.492279 9 7 0 3.766241 4.199940 11.972469 10 6 0 3.039719 11.827058 5.584922 11 6 0 1.460334 12.231166 4.281557 12 6 0 -0.109732 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277652 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681995 11.262304 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110552 6.363031 10.063671 22 6 0 0.820047 5.787205 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265951 5.345823 9.012366 25 6 0 1.325537 5.921054 8.171990 26 6 0 0.071671 9.646019 2.730611 27 6 0 1.188203 9.284993 1.974452 28 6 0 1.302793 9.709721 0.659448 29 6 0 0.338849 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997089 11.883996 6.085718 33 1 0 0.802746 12.631563 3.522650 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979286 4.143888 36 1 0 -2.733835 7.069994 8.960795 37 1 0 -1.020648 6.776443 10.485649 38 1 0 0.630871 5.739954 11.979858 39 1 0 3.190930 4.948816 8.607959 40 1 0 1.514056 5.969917 7.105433 41 1 0 1.960916 8.672303 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566286 11.471869 0.357104 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489829 6.497034 3.635493 47 1 0 -2.264918 6.519244 3.637495 48 1 0 -1.371370 7.427252 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927242 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795711 0.000000 5 N 5.446912 3.884533 5.610138 2.852276 0.000000 6 N 5.938295 5.186486 6.196151 3.086756 1.350499 7 N 7.632945 5.326746 5.677699 4.515291 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349247 12.699551 13.141905 9.011520 10.178868 10 C 7.218611 5.845129 6.183616 4.073984 2.083185 11 C 6.596211 4.019183 5.280448 3.826614 1.345701 12 C 4.088699 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848501 15 C 3.715551 3.808705 5.597530 2.963482 5.059244 16 C 1.737248 4.233738 7.162075 2.932752 4.268475 17 C 1.714648 6.346261 9.526209 4.977268 5.927365 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242483 7.976887 9.179127 20 C 3.982879 7.642662 9.472170 4.749097 6.060088 21 C 4.699297 8.734395 10.829250 6.071742 7.053827 22 C 6.073851 9.959736 11.624699 6.958691 7.964598 23 C 6.764699 10.225750 11.204477 6.763508 8.011892 24 C 6.297188 9.316396 9.899008 5.607049 7.152063 25 C 4.981853 7.997041 8.962584 4.469169 6.128500 26 C 5.267918 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611307 1.354449 4.068829 3.688062 3.682873 32 H 8.006217 6.920110 6.824064 4.796505 3.125377 33 H 6.777328 3.413002 5.101440 4.320112 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746161 11.360711 6.574325 7.303615 38 H 6.770153 10.822072 12.673485 7.979725 8.812386 39 H 7.122453 9.755178 9.735938 5.795224 7.480196 40 H 4.926382 7.377048 7.952749 3.622187 5.632507 41 H 6.561039 4.513746 2.589579 2.251079 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150927 2.316399 6.159082 3.361913 2.072229 45 H 3.497179 3.845946 6.772779 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463572 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452109 6.445456 0.000000 9 N 9.194061 11.289197 7.632528 0.000000 10 C 1.321798 1.358184 5.749128 9.975045 0.000000 11 C 2.203554 1.322366 5.676356 11.356405 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733515 15 C 5.743590 6.945539 3.172206 10.364954 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038064 8.044177 2.306733 7.760541 7.353777 18 C 5.252272 7.378216 1.378668 6.862484 6.559762 19 C 8.260711 10.412933 6.486681 1.163207 9.126227 20 C 5.642871 7.882506 2.462903 5.393135 6.868942 21 C 6.554742 8.806561 3.732658 4.832390 7.735566 22 C 7.280034 9.531830 4.877856 3.510297 8.354278 23 C 7.206583 9.422234 5.089873 2.592217 8.190273 24 C 6.384991 8.561702 4.252117 3.510859 7.372415 25 C 5.551872 7.754298 2.871213 4.833520 6.671747 26 C 4.023915 4.382674 4.427092 11.345553 4.659757 27 C 4.398077 4.502540 5.182016 11.509318 4.788078 28 C 5.483866 5.080343 6.531502 12.822274 5.635629 29 C 6.176471 5.530729 7.208145 13.915481 6.306679 30 C 5.916762 5.429109 6.690577 13.790394 6.209232 31 C 4.909447 4.874155 5.366030 12.572103 5.435022 32 H 2.101052 2.151162 6.370070 9.682554 1.081941 33 H 3.232416 2.149299 6.169745 12.299350 3.147101 34 H 3.261640 5.056509 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908174 8.932339 3.350784 7.717407 8.207320 37 H 6.921468 9.124509 4.073545 5.635895 8.124802 38 H 8.109801 10.340669 5.835957 3.493170 9.151534 39 H 6.645496 8.712853 4.891962 3.494528 7.514774 40 H 5.142448 7.241776 2.525467 5.647407 6.240649 41 H 4.189415 4.576451 4.923846 10.699614 4.596016 42 H 7.124383 6.257630 8.281162 14.916465 7.132408 43 H 6.713676 6.094999 7.452702 14.704881 6.976498 44 H 3.262706 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752447 46 H 5.647718 6.984984 2.990159 9.638254 6.683348 47 H 6.642694 7.932479 3.470413 10.546367 7.752711 48 H 6.086796 6.954802 4.179247 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789562 4.817748 3.915583 4.672554 18 C 6.680886 4.387789 4.270168 3.670775 4.346705 19 C 10.393929 8.972060 8.928114 8.919972 9.263386 20 C 7.399987 5.369005 5.282848 4.933551 5.478301 21 C 8.386628 6.411887 6.528378 6.146314 6.769076 22 C 9.268718 7.492010 7.594974 7.344615 7.885200 23 C 9.275046 7.683406 7.629075 7.543388 7.934277 24 C 8.392707 6.839685 6.597965 6.599050 6.872939 25 C 7.414253 5.641181 5.342742 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751896 3.587976 2.534604 3.622778 3.664327 28 C 4.416127 4.729767 3.809702 4.770120 4.655323 29 C 4.715267 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874320 5.925274 34 H 4.413545 2.665743 1.923669 2.470586 3.066013 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747486 5.877041 4.951741 5.671676 37 H 8.625545 6.564919 6.820717 6.312900 7.046796 38 H 10.103845 8.352775 8.556531 8.275335 8.863584 39 H 8.645539 7.296849 6.939100 7.074748 7.214821 40 H 6.868800 5.155106 4.627090 4.613640 4.791242 41 H 4.046703 3.828658 2.726203 3.862672 3.817609 42 H 5.547963 6.138367 5.438428 6.176510 6.056794 43 H 5.013810 5.081043 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732847 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764668 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236187 6.550398 10.519815 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907453 9.546682 30 C 5.875430 8.224403 7.967953 12.731050 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955805 7.073275 8.927372 7.172772 33 H 5.731593 7.623520 7.225563 11.306786 8.092714 34 H 2.423631 4.173432 3.158319 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616715 43 H 6.521786 8.787394 8.671921 13.627367 9.876298 44 H 3.380031 5.139834 5.009018 9.885453 6.130865 45 H 2.556541 3.927158 3.540190 8.132906 4.485797 46 H 2.766994 4.796204 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435816 5.582033 48 H 3.436360 5.706859 5.403216 10.241554 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036478 9.077453 9.031273 7.922563 6.712388 27 C 8.698280 9.605502 9.359302 8.137004 7.052972 28 C 10.081531 10.988730 10.717730 9.473253 8.413845 29 C 10.846830 11.853706 11.708772 10.518603 9.377764 30 C 10.332354 11.439381 11.457456 10.361841 9.131773 31 C 8.978987 10.110013 10.189889 9.146948 7.885049 32 H 7.948451 8.400358 8.132907 7.369519 6.859037 33 H 9.105688 10.072792 10.137519 9.239046 8.180501 34 H 5.103341 5.998941 5.846432 4.729970 3.535821 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932191 4.252797 5.275706 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084641 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663088 7.389024 6.406317 42 H 11.923899 12.919674 12.745667 11.534794 10.415947 43 H 11.065117 12.224342 12.325167 11.275107 10.012324 44 H 7.095363 8.254096 8.567408 7.791193 6.554822 45 H 5.426151 6.526813 6.825768 6.107348 4.917485 46 H 6.440751 7.428330 7.307564 6.150640 4.920072 47 H 6.779486 7.936260 8.091763 7.127057 5.814710 48 H 7.831980 8.935015 8.935037 7.822234 6.540018 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627983 5.616685 6.436699 7.198457 7.208001 33 H 3.174156 3.707427 4.121301 4.109427 3.623702 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220647 37 H 8.340758 9.143977 10.514595 11.166467 10.527502 38 H 10.055776 10.629490 12.015082 12.850792 12.390357 39 H 8.144736 8.174152 9.455692 10.593224 10.578459 40 H 5.893494 6.117424 7.455299 8.467903 8.313840 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745624 3.996888 4.937641 4.995525 4.059895 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653433 4.731987 5.436512 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163173 0.000000 34 H 4.434974 5.040314 4.990437 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760481 8.544699 5.216189 5.207826 37 H 9.150415 8.403819 9.278499 5.631688 6.818149 38 H 11.044757 9.155411 10.910920 7.022425 8.942672 39 H 9.441222 7.423498 9.517794 5.019207 8.084084 40 H 7.126850 6.494737 7.597356 2.752229 5.630485 41 H 3.369651 5.280839 4.269609 3.172575 4.523807 42 H 3.390748 7.979713 4.876512 6.933496 6.066637 43 H 2.136503 7.996125 4.120422 6.556915 4.579108 44 H 2.813039 5.156231 2.674050 3.644859 2.556626 45 H 4.109387 4.602896 3.785355 2.558479 3.022901 46 H 4.246920 7.426668 6.270242 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749374 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312219 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804208 10.086098 7.324564 5.426007 42 H 11.096124 12.249517 13.922141 11.567804 9.485745 43 H 9.734638 11.177306 13.144229 11.543740 9.235796 44 H 6.030744 7.107318 9.061386 8.306308 6.113504 45 H 4.832543 5.528714 7.345101 6.678571 4.606655 46 H 5.807124 6.876370 8.453257 6.377333 4.041521 47 H 5.372219 6.965025 8.864983 7.545730 5.158391 48 H 6.703003 8.111956 9.924057 8.087244 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390634 6.054386 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824663 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695242488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000022 -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 2580. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2752 2619. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1332 709. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000055 0.000000723 0.000000278 2 9 0.000000280 0.000001110 0.000000668 3 9 -0.000000459 0.000000358 -0.000000109 4 8 -0.000000179 -0.000000020 -0.000000187 5 7 0.000000765 -0.000000087 0.000000198 6 7 0.000000787 -0.000000588 0.000000293 7 7 0.000000880 -0.000000480 0.000000259 8 7 -0.000000284 0.000000067 -0.000000076 9 7 -0.000000438 -0.000002042 -0.000001160 10 6 0.000000921 -0.000000900 0.000000290 11 6 0.000000928 -0.000000019 0.000000587 12 6 0.000000474 0.000000089 0.000000371 13 6 0.000000080 0.000000365 0.000000148 14 6 -0.000000195 0.000000651 0.000000189 15 6 -0.000000595 0.000000798 -0.000000015 16 6 -0.000000026 0.000000426 0.000000068 17 6 -0.000000003 0.000000264 0.000000105 18 6 -0.000000117 -0.000000066 -0.000000077 19 6 -0.000000298 -0.000001754 -0.000000915 20 6 -0.000000202 -0.000000480 -0.000000275 21 6 -0.000000023 -0.000000634 -0.000000368 22 6 -0.000000071 -0.000001050 -0.000000545 23 6 -0.000000385 -0.000001258 -0.000000751 24 6 -0.000000487 -0.000001128 -0.000000811 25 6 -0.000000400 -0.000000759 -0.000000526 26 6 -0.000000002 0.000000518 0.000000271 27 6 -0.000000216 0.000000354 0.000000017 28 6 -0.000000234 0.000000510 0.000000111 29 6 -0.000000112 0.000000924 0.000000322 30 6 0.000000093 0.000001099 0.000000492 31 6 0.000000147 0.000000899 0.000000489 32 1 0.000001030 -0.000001115 0.000000110 33 1 0.000000944 0.000000167 0.000000676 34 1 -0.000000166 -0.000000157 -0.000000135 35 1 -0.000000050 0.000000930 0.000000383 36 1 0.000000045 0.000000258 0.000000146 37 1 0.000000120 -0.000000442 -0.000000131 38 1 0.000000028 -0.000001174 -0.000000500 39 1 -0.000000614 -0.000001338 -0.000000937 40 1 -0.000000528 -0.000000604 -0.000000588 41 1 -0.000000317 0.000000053 -0.000000177 42 1 -0.000000145 0.000001040 0.000000375 43 1 0.000000198 0.000001385 0.000000732 44 1 0.000000635 0.000000471 0.000000555 45 1 0.000000523 0.000000065 0.000000374 46 1 -0.000000802 0.000000542 -0.000000246 47 1 -0.000000795 0.000001028 -0.000000014 48 1 -0.000000678 0.000001001 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000029 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= 3.14D-11 DEPred=-1.47D-11 R=-2.14D+00 Trust test=-2.14D+00 RLast= 9.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 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 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.46409477D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 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 0.000106 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.202133D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979390 6.699118 2 9 0 -1.993586 10.817059 2.790058 3 9 0 2.391080 9.345645 -0.041699 4 8 0 1.083796 8.428311 4.480285 5 7 0 1.110954 11.214349 5.090828 6 7 0 2.125216 10.941052 5.939609 7 7 0 2.681778 12.650528 4.565855 8 7 0 -0.489283 7.380109 6.492278 9 7 0 3.766233 4.199925 11.972469 10 6 0 3.039713 11.827073 5.584908 11 6 0 1.460311 12.231184 4.281564 12 6 0 -0.109732 10.439016 5.114066 13 6 0 -0.053226 9.196319 4.182439 14 6 0 -1.352498 8.344418 4.379584 15 6 0 -1.369605 7.119274 3.455853 16 6 0 -1.475248 7.895612 5.810158 17 6 0 -2.183636 7.277656 8.054229 18 6 0 -0.864002 7.030442 7.772138 19 6 0 2.981161 4.681983 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110540 6.363055 10.063674 22 6 0 0.820057 5.787227 10.912891 23 6 0 2.016352 5.273841 10.389999 24 6 0 2.265935 5.345789 9.012363 25 6 0 1.325524 5.921024 8.171986 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188209 9.284996 1.974456 28 6 0 1.302799 9.709725 0.659452 29 6 0 0.338855 10.493382 0.044094 30 6 0 -0.779689 10.860659 0.785681 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997088 11.884013 6.085694 33 1 0 0.802712 12.631584 3.522668 34 1 0 0.898809 7.980883 5.329979 35 1 0 -2.210899 8.979280 4.143884 36 1 0 -2.733831 7.070000 8.960797 37 1 0 -1.020625 6.776492 10.485654 38 1 0 0.630891 5.739995 11.979864 39 1 0 3.190903 4.948759 8.607953 40 1 0 1.514032 5.969867 7.105427 41 1 0 1.960923 8.672307 2.421531 42 1 0 0.461934 10.806429 -0.986570 43 1 0 -1.566283 11.471868 0.357105 44 1 0 -0.941653 11.087916 4.835977 45 1 0 -0.251920 10.115137 6.146431 46 1 0 -0.489821 6.497031 3.635495 47 1 0 -2.264910 6.519239 3.637492 48 1 0 -1.371360 7.427247 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927238 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795710 0.000000 5 N 5.446907 3.884527 5.610135 2.852282 0.000000 6 N 5.938299 5.186480 6.196132 3.086754 1.350499 7 N 7.632939 5.326733 5.677703 4.515305 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384772 9 N 9.349247 12.699553 13.141907 9.011522 10.178882 10 C 7.218612 5.845119 6.183600 4.073989 2.083184 11 C 6.596201 4.019172 5.280461 3.826630 1.345701 12 C 4.088691 3.015433 5.833647 2.422627 1.446290 13 C 4.036800 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848502 15 C 3.715556 3.808706 5.597531 2.963480 5.059244 16 C 1.737249 4.233737 7.162075 2.932752 4.268477 17 C 1.714649 6.346257 9.526209 4.977268 5.927362 18 C 2.543235 6.358895 8.775636 4.072377 5.347425 19 C 8.188894 11.583014 12.242485 7.976889 9.179140 20 C 3.982879 7.642661 9.472171 4.749097 6.060094 21 C 4.699298 8.734386 10.829243 6.071734 7.053815 22 C 6.073852 9.959729 11.624693 6.958685 7.964590 23 C 6.764698 10.225750 11.204478 6.763509 8.011903 24 C 6.297186 9.316404 9.899017 5.607060 7.152092 25 C 4.981851 7.997049 8.962593 4.469181 6.128529 26 C 5.267916 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035932 4.683780 29 C 7.843983 3.617370 2.352932 4.949672 5.156108 30 C 6.931673 2.343710 3.610207 4.799895 4.715286 31 C 5.611304 1.354449 4.068829 3.688062 3.682867 32 H 8.006222 6.920100 6.824040 4.796507 3.125377 33 H 6.777311 3.412990 5.101472 4.320132 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249231 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257164 10.606046 6.041049 6.850888 37 H 4.423487 8.746144 11.360697 6.574310 7.303585 38 H 6.770154 10.822060 12.673475 7.979715 8.812368 39 H 7.122451 9.755192 9.735954 5.795241 7.480239 40 H 4.926379 7.377063 7.952767 3.622212 5.632555 41 H 6.561039 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994052 6.125552 43 H 7.374026 2.555508 4.510054 5.769469 5.444451 44 H 4.150912 2.316400 6.159086 3.361913 2.072228 45 H 3.497175 3.845950 6.772778 2.721316 2.044502 46 H 4.208565 4.651743 5.471376 2.630549 5.189756 47 H 3.463580 4.388965 6.572919 3.945718 5.962609 48 H 4.611340 3.467618 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452120 6.445467 0.000000 9 N 9.194082 11.289228 7.632528 0.000000 10 C 1.321798 1.358184 5.749141 9.975077 0.000000 11 C 2.203554 1.322365 5.676364 11.356426 2.087228 12 C 2.434862 3.603310 3.376454 10.049232 3.473816 13 C 3.298083 4.422534 2.970542 10.011833 4.295819 14 C 4.612015 5.903614 2.477601 10.051375 5.733516 15 C 5.743588 6.945543 3.172203 10.364949 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038071 8.044175 2.306734 7.760540 7.353783 18 C 5.252282 7.378223 1.378668 6.862484 6.559774 19 C 8.260731 10.412962 6.486680 1.163207 9.126257 20 C 5.642884 7.882520 2.462903 5.393134 6.868960 21 C 6.554737 8.806552 3.732655 4.832391 7.735563 22 C 7.280034 9.531829 4.877854 3.510297 8.354281 23 C 7.206601 9.422258 5.089872 2.592218 8.190300 24 C 6.385028 8.561750 4.252118 3.510859 7.372464 25 C 5.551910 7.754343 2.871215 4.833520 6.671794 26 C 4.023904 4.382673 4.427093 11.345555 4.659748 27 C 4.398061 4.502544 5.182016 11.509319 4.788067 28 C 5.483848 5.080343 6.531503 12.822276 5.635614 29 C 6.176454 5.530722 7.208145 13.915483 6.306662 30 C 5.916748 5.429097 6.690576 13.790396 6.209216 31 C 4.909437 4.874145 5.366030 12.572105 5.435010 32 H 2.101052 2.151162 6.370086 9.682594 1.081941 33 H 3.232416 2.149299 6.169750 12.299368 3.147101 34 H 3.261644 5.056525 1.907529 8.163359 4.409267 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908181 8.932336 3.350784 7.717404 8.207325 37 H 6.921446 9.124478 4.073540 5.635896 8.124779 38 H 8.109789 10.340654 5.835955 3.493170 9.151524 39 H 6.645549 8.712922 4.891964 3.494528 7.514843 40 H 5.142505 7.241842 2.525471 5.647407 6.240716 41 H 4.189400 4.576461 4.923847 10.699616 4.596008 42 H 7.124365 6.257621 8.281162 14.916467 7.132389 43 H 6.713663 6.094984 7.452701 14.704882 6.976481 44 H 3.262708 3.955246 4.086050 10.978986 4.118073 45 H 2.525013 4.187244 2.767008 9.223774 3.752450 46 H 5.647715 6.984994 2.990156 9.638248 6.683350 47 H 6.642694 7.932483 3.470411 10.546362 7.752713 48 H 6.086790 6.954804 4.179245 11.326961 6.993730 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901004 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969526 2.522589 1.504339 2.481252 17 C 7.214485 4.789555 4.817746 3.915583 4.672557 18 C 6.680888 4.387784 4.270167 3.670775 4.346705 19 C 10.393948 8.972062 8.928115 8.919971 9.263381 20 C 7.399994 5.369003 5.282847 4.933550 5.478300 21 C 8.386615 6.411870 6.528368 6.146311 6.769077 22 C 9.268711 7.491997 7.594966 7.344612 7.885200 23 C 9.275062 7.683406 7.629075 7.543387 7.934274 24 C 8.392744 6.839698 6.597973 6.599051 6.872932 25 C 7.414288 5.641196 5.342752 5.237076 5.562503 26 C 3.319163 2.518453 1.525002 2.538019 2.997949 27 C 3.751908 3.587975 2.534604 3.622778 3.664328 28 C 4.416136 4.729767 3.809702 4.770121 4.655324 29 C 4.715270 5.090069 4.354538 5.125933 5.093480 30 C 4.372315 4.400176 3.851719 4.424445 4.634197 31 C 3.676386 3.114031 2.564716 3.127938 3.614973 32 H 3.132196 4.460723 5.220261 6.637591 7.643310 33 H 1.081055 2.858750 3.601245 4.874322 5.925283 34 H 4.413560 2.665744 1.923670 2.470586 3.066011 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131659 5.747478 5.877039 4.951741 5.671680 37 H 8.625511 6.564889 6.820700 6.312894 7.046800 38 H 10.103825 8.352754 8.556520 8.275332 8.863586 39 H 8.645594 7.296873 6.939115 7.074751 7.214811 40 H 6.868855 5.155135 4.627110 4.613644 4.791230 41 H 4.046720 3.828658 2.726203 3.862673 3.817610 42 H 5.547965 6.138368 5.438428 6.176509 6.056795 43 H 5.013802 5.081043 4.701132 5.099703 5.346587 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178950 46 H 6.091054 4.227280 2.788534 2.170420 1.092464 47 H 6.849702 4.710597 3.515007 2.171285 1.092981 48 H 5.882897 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327709 5.206822 4.270279 1.429010 2.800917 24 C 5.545463 4.944574 3.764667 2.452433 2.425319 25 C 4.161917 3.764109 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756189 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546681 30 C 5.875430 8.224401 7.967952 12.731051 9.097489 31 C 4.534315 6.862765 6.616150 11.491817 7.770046 32 H 6.777147 7.955816 7.073291 8.927410 7.172795 33 H 5.731591 7.623507 7.225560 11.306802 8.092717 34 H 2.423632 4.173432 3.158320 7.100100 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829014 2.741457 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187452 5.883540 4.634031 2.675956 3.408612 40 H 3.784443 4.035256 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753095 6.897771 42 H 7.643366 10.059191 9.629702 13.924448 10.616715 43 H 6.521784 8.787392 8.671919 13.627368 9.876297 44 H 3.380024 5.139821 5.009009 9.885451 6.130858 45 H 2.556541 3.927152 3.540186 8.132905 4.485792 46 H 2.766994 4.796207 4.187644 8.573817 5.083992 47 H 2.690436 4.482117 4.395358 9.435812 5.582032 48 H 3.436360 5.706862 5.403215 10.241550 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036470 9.077446 9.031274 7.922572 6.712397 27 C 8.698272 9.605496 9.359303 8.137013 7.052982 28 C 10.081524 10.988723 10.717731 9.473262 8.413854 29 C 10.846822 11.853700 11.708772 10.518612 9.377772 30 C 10.332345 11.439374 11.457456 10.361849 9.131781 31 C 8.978978 10.110005 10.189889 9.146956 7.885057 32 H 7.948454 8.400367 8.132941 7.369576 6.859090 33 H 9.105670 10.072781 10.137531 9.239078 8.180532 34 H 5.103334 5.998936 5.846433 4.729979 3.535832 35 H 6.804414 8.074364 8.403206 7.546283 6.171290 36 H 2.932194 4.252799 5.275703 5.288972 4.291938 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247785 9.040379 8.663090 7.389034 6.406328 42 H 11.923892 12.919667 12.745668 11.534802 10.415955 43 H 11.065109 12.224335 12.325168 11.275115 10.012331 44 H 7.095342 8.254079 8.567405 7.791203 6.554832 45 H 5.426131 6.526797 6.825765 6.107359 4.917498 46 H 6.440752 7.428330 7.307559 6.150630 4.920063 47 H 6.779493 7.936264 8.091759 7.127045 5.814698 48 H 7.831981 8.935014 8.935033 7.822227 6.540012 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627971 5.616669 6.436677 7.198434 7.207981 33 H 3.174171 3.707454 4.121329 4.109446 3.623709 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600774 10.033371 9.220645 37 H 8.340742 9.143962 10.514581 11.166451 10.527486 38 H 10.055765 10.629480 12.015072 12.850781 12.390346 39 H 8.144751 8.174168 9.455707 10.593239 10.578473 40 H 5.893512 6.117443 7.455317 8.467919 8.313855 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996891 4.937644 4.995529 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324187 3.653435 4.731990 5.436514 5.219839 47 H 4.007345 4.726429 5.637063 5.957006 5.402466 48 H 2.666408 3.192195 3.926364 4.232195 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472042 0.000000 33 H 3.117169 4.163172 0.000000 34 H 4.434974 5.040323 4.990453 0.000000 35 H 2.835357 7.123707 4.775676 3.474753 0.000000 36 H 7.860921 8.760492 8.544682 5.216189 5.207827 37 H 9.150399 8.403801 9.278460 5.631675 6.818143 38 H 11.044746 9.155407 10.910897 7.022416 8.942668 39 H 9.441236 7.423575 9.517845 5.019221 8.084088 40 H 7.126866 6.494809 7.597407 2.752253 5.630490 41 H 3.369651 5.280825 4.269640 3.172574 4.523807 42 H 3.390748 7.979688 4.876530 6.933496 6.066636 43 H 2.136503 7.996105 4.120421 6.556915 4.579107 44 H 2.813042 5.156232 2.674041 3.644859 2.556623 45 H 4.109389 4.602900 3.785351 2.558478 3.022906 46 H 4.246922 7.426669 6.270256 2.646014 3.063027 47 H 4.426128 8.601577 6.839901 3.874279 2.512201 48 H 3.062287 7.887488 5.749384 3.741838 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312231 0.000000 38 H 4.712222 2.456521 0.000000 39 H 6.302907 4.960175 4.306913 0.000000 40 H 4.764140 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804194 10.086088 7.324581 5.426028 42 H 11.096123 12.249502 13.922130 11.567819 9.485760 43 H 9.734635 11.177289 13.144218 11.543754 9.235810 44 H 6.030730 7.107283 9.061362 8.306327 6.113527 45 H 4.832536 5.528681 7.345078 6.678591 4.606682 46 H 5.807127 6.876375 8.453260 6.377320 4.041504 47 H 5.372226 6.965038 8.864991 7.545713 5.158371 48 H 6.703007 8.111958 9.924058 8.087235 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538487 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494522 6.390637 6.054388 4.766712 4.410452 47 H 4.896113 6.870053 5.981434 4.905119 4.824665 48 H 3.557314 5.128276 4.538818 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693231666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000013 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2800 369. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3137 1508. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000022 0.000000706 0.000000333 2 9 0.000000339 0.000001091 0.000000672 3 9 -0.000000426 0.000000344 -0.000000117 4 8 -0.000000124 -0.000000070 -0.000000042 5 7 0.000000653 -0.000000260 0.000000501 6 7 0.000000672 -0.000000522 0.000000061 7 7 0.000001228 -0.000000492 0.000000515 8 7 -0.000000166 0.000000063 -0.000000121 9 7 -0.000000417 -0.000002045 -0.000001147 10 6 0.000000945 -0.000000712 0.000000201 11 6 0.000000852 -0.000000222 0.000000451 12 6 0.000000518 0.000000253 0.000000386 13 6 -0.000000000 0.000000307 0.000000163 14 6 -0.000000176 0.000000665 0.000000170 15 6 -0.000000657 0.000000819 -0.000000037 16 6 -0.000000144 0.000000441 0.000000155 17 6 -0.000000072 0.000000261 0.000000116 18 6 -0.000000145 -0.000000031 -0.000000154 19 6 -0.000000375 -0.000001710 -0.000000967 20 6 -0.000000184 -0.000000491 -0.000000338 21 6 -0.000000067 -0.000000657 -0.000000271 22 6 -0.000000130 -0.000001052 -0.000000500 23 6 -0.000000263 -0.000001318 -0.000000752 24 6 -0.000000431 -0.000001136 -0.000000753 25 6 -0.000000395 -0.000000709 -0.000000587 26 6 -0.000000039 0.000000543 0.000000181 27 6 -0.000000212 0.000000344 0.000000026 28 6 -0.000000263 0.000000546 0.000000069 29 6 -0.000000110 0.000000901 0.000000331 30 6 0.000000078 0.000001093 0.000000550 31 6 0.000000119 0.000000904 0.000000464 32 1 0.000000991 -0.000001128 0.000000109 33 1 0.000000875 0.000000226 0.000000575 34 1 -0.000000169 -0.000000120 -0.000000177 35 1 -0.000000022 0.000000933 0.000000385 36 1 0.000000010 0.000000278 0.000000115 37 1 0.000000128 -0.000000483 -0.000000128 38 1 0.000000008 -0.000001184 -0.000000499 39 1 -0.000000608 -0.000001315 -0.000000952 40 1 -0.000000503 -0.000000601 -0.000000560 41 1 -0.000000334 0.000000059 -0.000000174 42 1 -0.000000147 0.000001050 0.000000362 43 1 0.000000205 0.000001389 0.000000722 44 1 0.000000641 0.000000456 0.000000599 45 1 0.000000529 0.000000036 0.000000310 46 1 -0.000000781 0.000000533 -0.000000236 47 1 -0.000000775 0.000001034 -0.000000023 48 1 -0.000000678 0.000000981 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002045 RMS 0.000000605 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 0.000000027 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= -5.68D-11 DEPred=-6.20D-12 R= 9.17D+00 Trust test= 9.17D+00 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 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 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.32330060D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235425D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01324 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.717986D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979386 6.699118 2 9 0 -1.993587 10.817063 2.790059 3 9 0 2.391072 9.345639 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110960 11.214344 5.090830 6 7 0 2.125212 10.941048 5.939623 7 7 0 2.681800 12.650504 4.565857 8 7 0 -0.489285 7.380114 6.492279 9 7 0 3.766241 4.199940 11.972470 10 6 0 3.039719 11.827058 5.584922 11 6 0 1.460333 12.231167 4.281558 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277651 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681995 11.262305 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110552 6.363032 10.063671 22 6 0 0.820047 5.787207 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265950 5.345822 9.012366 25 6 0 1.325537 5.921054 8.171990 26 6 0 0.071671 9.646019 2.730611 27 6 0 1.188203 9.284994 1.974452 28 6 0 1.302793 9.709722 0.659449 29 6 0 0.338849 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883995 6.085717 33 1 0 0.802745 12.631564 3.522651 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979286 4.143888 36 1 0 -2.733835 7.069993 8.960795 37 1 0 -1.020648 6.776445 10.485649 38 1 0 0.630872 5.739956 11.979858 39 1 0 3.190929 4.948814 8.607959 40 1 0 1.514055 5.969916 7.105433 41 1 0 1.960916 8.672303 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566286 11.471870 0.357105 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489829 6.497034 3.635493 47 1 0 -2.264919 6.519245 3.637494 48 1 0 -1.371370 7.427252 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927243 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795711 0.000000 5 N 5.446912 3.884533 5.610138 2.852276 0.000000 6 N 5.938296 5.186486 6.196150 3.086756 1.350499 7 N 7.632945 5.326746 5.677700 4.515292 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349247 12.699551 13.141905 9.011520 10.178868 10 C 7.218611 5.845128 6.183615 4.073984 2.083185 11 C 6.596212 4.019183 5.280449 3.826615 1.345701 12 C 4.088699 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848501 15 C 3.715551 3.808705 5.597530 2.963482 5.059244 16 C 1.737249 4.233738 7.162075 2.932752 4.268475 17 C 1.714648 6.346261 9.526209 4.977269 5.927365 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242483 7.976887 9.179127 20 C 3.982879 7.642662 9.472170 4.749097 6.060088 21 C 4.699297 8.734394 10.829250 6.071741 7.053826 22 C 6.073851 9.959736 11.624699 6.958691 7.964597 23 C 6.764699 10.225749 11.204477 6.763508 8.011892 24 C 6.297188 9.316397 9.899009 5.607050 7.152063 25 C 4.981853 7.997042 8.962584 4.469169 6.128500 26 C 5.267918 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920110 6.824063 4.796505 3.125377 33 H 6.777328 3.413001 5.101442 4.320113 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746160 11.360711 6.574324 7.303614 38 H 6.770153 10.822071 12.673485 7.979725 8.812385 39 H 7.122453 9.755179 9.735939 5.795224 7.480196 40 H 4.926382 7.377048 7.952750 3.622188 5.632508 41 H 6.561040 4.513746 2.589579 2.251079 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150927 2.316398 6.159082 3.361913 2.072229 45 H 3.497180 3.845946 6.772780 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463572 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452109 6.445456 0.000000 9 N 9.194061 11.289197 7.632528 0.000000 10 C 1.321798 1.358184 5.749128 9.975045 0.000000 11 C 2.203554 1.322366 5.676356 11.356405 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298086 4.422531 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733515 15 C 5.743590 6.945539 3.172206 10.364954 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990987 17 C 6.038065 8.044177 2.306733 7.760541 7.353777 18 C 5.252272 7.378216 1.378668 6.862484 6.559763 19 C 8.260711 10.412933 6.486681 1.163207 9.126227 20 C 5.642871 7.882507 2.462903 5.393135 6.868942 21 C 6.554742 8.806560 3.732658 4.832391 7.735565 22 C 7.280034 9.531830 4.877856 3.510297 8.354278 23 C 7.206583 9.422234 5.089873 2.592218 8.190273 24 C 6.384991 8.561703 4.252117 3.510859 7.372415 25 C 5.551872 7.754299 2.871213 4.833520 6.671748 26 C 4.023915 4.382675 4.427092 11.345553 4.659757 27 C 4.398076 4.502540 5.182016 11.509318 4.788078 28 C 5.483865 5.080343 6.531502 12.822274 5.635629 29 C 6.176470 5.530729 7.208145 13.915481 6.306679 30 C 5.916761 5.429109 6.690576 13.790394 6.209232 31 C 4.909447 4.874154 5.366030 12.572103 5.435022 32 H 2.101052 2.151162 6.370070 9.682554 1.081941 33 H 3.232416 2.149299 6.169745 12.299350 3.147101 34 H 3.261640 5.056509 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908175 8.932340 3.350784 7.717407 8.207320 37 H 6.921467 9.124507 4.073545 5.635895 8.124801 38 H 8.109800 10.340668 5.835957 3.493170 9.151533 39 H 6.645497 8.712854 4.891962 3.494528 7.514775 40 H 5.142449 7.241778 2.525467 5.647407 6.240650 41 H 4.189414 4.576451 4.923846 10.699614 4.596015 42 H 7.124382 6.257630 8.281162 14.916465 7.132408 43 H 6.713676 6.094999 7.452702 14.704881 6.976498 44 H 3.262706 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752448 46 H 5.647718 6.984985 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470413 10.546368 7.752711 48 H 6.086796 6.954802 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900999 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789562 4.817748 3.915583 4.672554 18 C 6.680886 4.387788 4.270168 3.670775 4.346705 19 C 10.393929 8.972060 8.928114 8.919972 9.263386 20 C 7.399987 5.369005 5.282848 4.933551 5.478302 21 C 8.386627 6.411886 6.528377 6.146314 6.769076 22 C 9.268717 7.492009 7.594973 7.344614 7.885200 23 C 9.275046 7.683406 7.629074 7.543388 7.934278 24 C 8.392707 6.839685 6.597965 6.599050 6.872940 25 C 7.414254 5.641181 5.342742 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751897 3.587976 2.534604 3.622778 3.664327 28 C 4.416128 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676390 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874321 5.925275 34 H 4.413546 2.665743 1.923669 2.470586 3.066013 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747486 5.877041 4.951741 5.671676 37 H 8.625544 6.564918 6.820716 6.312899 7.046796 38 H 10.103844 8.352774 8.556531 8.275335 8.863584 39 H 8.645540 7.296850 6.939100 7.074749 7.214821 40 H 6.868801 5.155107 4.627091 4.613641 4.791242 41 H 4.046703 3.828658 2.726203 3.862672 3.817609 42 H 5.547964 6.138367 5.438428 6.176510 6.056794 43 H 5.013810 5.081043 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732847 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764667 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907453 9.546682 30 C 5.875430 8.224403 7.967953 12.731050 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955806 7.073275 8.927372 7.172772 33 H 5.731593 7.623520 7.225563 11.306786 8.092713 34 H 2.423631 4.173432 3.158319 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940728 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616715 43 H 6.521786 8.787394 8.671920 13.627367 9.876298 44 H 3.380031 5.139834 5.009018 9.885452 6.130865 45 H 2.556541 3.927158 3.540190 8.132906 4.485796 46 H 2.766994 4.796204 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435817 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036478 9.077453 9.031273 7.922563 6.712388 27 C 8.698280 9.605502 9.359302 8.137004 7.052973 28 C 10.081531 10.988729 10.717730 9.473253 8.413846 29 C 10.846829 11.853706 11.708772 10.518604 9.377764 30 C 10.332353 11.439381 11.457456 10.361841 9.131773 31 C 8.978987 10.110012 10.189889 9.146948 7.885049 32 H 7.948451 8.400357 8.132907 7.369520 6.859038 33 H 9.105687 10.072791 10.137518 9.239046 8.180502 34 H 5.103341 5.998941 5.846432 4.729970 3.535821 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932191 4.252797 5.275705 5.288976 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663089 7.389024 6.406318 42 H 11.923899 12.919674 12.745667 11.534794 10.415947 43 H 11.065117 12.224342 12.325167 11.275107 10.012324 44 H 7.095362 8.254095 8.567408 7.791193 6.554822 45 H 5.426150 6.526812 6.825767 6.107348 4.917485 46 H 6.440751 7.428331 7.307564 6.150640 4.920072 47 H 6.779487 7.936261 8.091763 7.127057 5.814710 48 H 7.831981 8.935015 8.935037 7.822234 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627983 5.616685 6.436699 7.198456 7.208000 33 H 3.174157 3.707429 4.121303 4.109429 3.623703 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220648 37 H 8.340757 9.143976 10.514595 11.166466 10.527501 38 H 10.055775 10.629490 12.015082 12.850792 12.390357 39 H 8.144736 8.174153 9.455692 10.593224 10.578460 40 H 5.893495 6.117424 7.455300 8.467903 8.313840 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995525 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653433 4.731987 5.436512 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163172 0.000000 34 H 4.434974 5.040314 4.990437 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760482 8.544699 5.216189 5.207827 37 H 9.150414 8.403818 9.278497 5.631688 6.818149 38 H 11.044757 9.155411 10.910919 7.022425 8.942672 39 H 9.441222 7.423499 9.517795 5.019207 8.084084 40 H 7.126851 6.494738 7.597358 2.752230 5.630486 41 H 3.369651 5.280838 4.269611 3.172575 4.523807 42 H 3.390748 7.979712 4.876514 6.933496 6.066637 43 H 2.136503 7.996124 4.120423 6.556915 4.579108 44 H 2.813039 5.156232 2.674049 3.644859 2.556626 45 H 4.109387 4.602896 3.785355 2.558479 3.022901 46 H 4.246920 7.426668 6.270242 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749375 3.741842 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312220 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302913 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804207 10.086098 7.324564 5.426008 42 H 11.096124 12.249516 13.922141 11.567805 9.485745 43 H 9.734638 11.177305 13.144229 11.543741 9.235796 44 H 6.030744 7.107317 9.061385 8.306308 6.113505 45 H 4.832543 5.528713 7.345100 6.678571 4.606655 46 H 5.807123 6.876371 8.453258 6.377334 4.041521 47 H 5.372219 6.965026 8.864983 7.545730 5.158391 48 H 6.703003 8.111956 9.924057 8.087244 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390634 6.054385 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824663 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695089198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000012 -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 1332. 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 3.33D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2783 384. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000048 0.000000722 0.000000300 2 9 0.000000289 0.000001105 0.000000667 3 9 -0.000000451 0.000000355 -0.000000110 4 8 -0.000000156 -0.000000026 -0.000000170 5 7 0.000000736 -0.000000150 0.000000281 6 7 0.000000765 -0.000000608 0.000000258 7 7 0.000000974 -0.000000542 0.000000399 8 7 -0.000000241 0.000000061 -0.000000080 9 7 -0.000000467 -0.000002021 -0.000001189 10 6 0.000000943 -0.000000778 0.000000192 11 6 0.000000899 -0.000000017 0.000000519 12 6 0.000000476 0.000000145 0.000000368 13 6 0.000000052 0.000000337 0.000000155 14 6 -0.000000195 0.000000649 0.000000181 15 6 -0.000000614 0.000000804 -0.000000019 16 6 -0.000000052 0.000000427 0.000000092 17 6 -0.000000013 0.000000271 0.000000095 18 6 -0.000000125 -0.000000063 -0.000000088 19 6 -0.000000133 -0.000001857 -0.000000761 20 6 -0.000000189 -0.000000487 -0.000000277 21 6 -0.000000049 -0.000000619 -0.000000397 22 6 -0.000000198 -0.000000995 -0.000000493 23 6 -0.000000418 -0.000001238 -0.000000805 24 6 -0.000000458 -0.000001124 -0.000000928 25 6 -0.000000445 -0.000000729 -0.000000551 26 6 -0.000000008 0.000000527 0.000000253 27 6 -0.000000210 0.000000350 0.000000019 28 6 -0.000000243 0.000000523 0.000000101 29 6 -0.000000113 0.000000918 0.000000331 30 6 0.000000096 0.000001095 0.000000502 31 6 0.000000138 0.000000904 0.000000481 32 1 0.000001015 -0.000001132 0.000000115 33 1 0.000000915 0.000000182 0.000000654 34 1 -0.000000170 -0.000000153 -0.000000143 35 1 -0.000000045 0.000000930 0.000000385 36 1 0.000000041 0.000000265 0.000000134 37 1 0.000000140 -0.000000448 -0.000000127 38 1 0.000000041 -0.000001174 -0.000000474 39 1 -0.000000596 -0.000001359 -0.000000935 40 1 -0.000000523 -0.000000618 -0.000000571 41 1 -0.000000319 0.000000052 -0.000000173 42 1 -0.000000146 0.000001042 0.000000373 43 1 0.000000199 0.000001385 0.000000731 44 1 0.000000640 0.000000462 0.000000567 45 1 0.000000528 0.000000059 0.000000366 46 1 -0.000000793 0.000000538 -0.000000243 47 1 -0.000000788 0.000001031 -0.000000017 48 1 -0.000000677 0.000000997 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002021 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000035 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= 5.91D-12 DEPred=-5.72D-12 R=-1.03D+00 Trust test=-1.03D+00 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 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 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.34273510D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 -0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 -0.00000 0.00000 0.00000 0.00000 2.14388 A41 2.15705 0.00000 0.00000 -0.00000 -0.00000 2.15705 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 0.00000 -0.00000 -0.00000 2.24930 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11524 -0.00000 0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07542 -0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 0.00000 0.00000 -0.00000 -0.00000 2.09545 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0.00000 2.11967 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11911 0.00000 0.00000 0.00000 0.00000 2.11911 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08132 A81 2.08307 0.00000 0.00000 0.00000 0.00000 2.08307 A82 2.05228 -0.00000 0.00000 -0.00000 -0.00000 2.05228 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14198 0.00000 0.00000 0.00000 0.00000 3.14198 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11675 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11245 -0.00000 0.00000 0.00000 0.00000 -3.11245 D5 1.28153 -0.00000 0.00000 0.00000 0.00000 1.28153 D6 -0.82131 0.00000 0.00000 0.00000 0.00000 -0.82131 D7 -2.92051 -0.00000 0.00000 0.00000 0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11642 -0.00000 0.00000 0.00000 0.00000 3.11642 D10 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D11 -3.13235 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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=-1.000571D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979390 6.699118 2 9 0 -1.993586 10.817057 2.790058 3 9 0 2.391082 9.345649 -0.041698 4 8 0 1.083796 8.428311 4.480285 5 7 0 1.110952 11.214349 5.090829 6 7 0 2.125216 10.941051 5.939608 7 7 0 2.681773 12.650531 4.565859 8 7 0 -0.489283 7.380107 6.492276 9 7 0 3.766233 4.199924 11.972469 10 6 0 3.039711 11.827074 5.584908 11 6 0 1.460307 12.231187 4.281568 12 6 0 -0.109733 10.439015 5.114067 13 6 0 -0.053226 9.196318 4.182439 14 6 0 -1.352498 8.344417 4.379583 15 6 0 -1.369603 7.119273 3.455852 16 6 0 -1.475248 7.895610 5.810156 17 6 0 -2.183636 7.277656 8.054228 18 6 0 -0.864002 7.030441 7.772137 19 6 0 2.981161 4.681982 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110535 6.363065 10.063675 22 6 0 0.820062 5.787236 10.912892 23 6 0 2.016352 5.273841 10.389998 24 6 0 2.265930 5.345779 9.012361 25 6 0 1.325519 5.921014 8.171985 26 6 0 0.071675 9.646019 2.730612 27 6 0 1.188210 9.284998 1.974456 28 6 0 1.302801 9.709728 0.659453 29 6 0 0.338856 10.493384 0.044095 30 6 0 -0.779688 10.860659 0.785681 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997087 11.884013 6.085693 33 1 0 0.802706 12.631588 3.522674 34 1 0 0.898810 7.980882 5.329979 35 1 0 -2.210899 8.979278 4.143883 36 1 0 -2.733830 7.070001 8.960797 37 1 0 -1.020616 6.776510 10.485655 38 1 0 0.630900 5.740013 11.979866 39 1 0 3.190895 4.948741 8.607951 40 1 0 1.514024 5.969850 7.105424 41 1 0 1.960924 8.672309 2.421531 42 1 0 0.461936 10.806432 -0.986569 43 1 0 -1.566283 11.471868 0.357106 44 1 0 -0.941654 11.087914 4.835977 45 1 0 -0.251921 10.115135 6.146431 46 1 0 -0.489819 6.497029 3.635494 47 1 0 -2.264908 6.519237 3.637490 48 1 0 -1.371357 7.427246 2.407450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927237 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795710 0.000000 5 N 5.446905 3.884527 5.610135 2.852282 0.000000 6 N 5.938297 5.186479 6.196129 3.086752 1.350499 7 N 7.632936 5.326733 5.677704 4.515307 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384772 9 N 9.349247 12.699553 13.141908 9.011523 10.178882 10 C 7.218610 5.845118 6.183598 4.073989 2.083184 11 C 6.596198 4.019172 5.280464 3.826633 1.345701 12 C 4.088689 3.015433 5.833647 2.422628 1.446290 13 C 4.036800 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715557 3.808707 5.597531 2.963480 5.059244 16 C 1.737249 4.233736 7.162075 2.932752 4.268476 17 C 1.714649 6.346256 9.526209 4.977267 5.927360 18 C 2.543235 6.358894 8.775636 4.072376 5.347424 19 C 8.188894 11.583014 12.242485 7.976889 9.179140 20 C 3.982879 7.642660 9.472171 4.749097 6.060093 21 C 4.699298 8.734382 10.829241 6.071730 7.053806 22 C 6.073852 9.959726 11.624691 6.958682 7.964583 23 C 6.764698 10.225749 11.204478 6.763509 8.011903 24 C 6.297186 9.316406 9.899020 5.607063 7.152098 25 C 4.981851 7.997052 8.962596 4.469185 6.128536 26 C 5.267916 2.374904 3.627062 2.359779 3.018340 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035932 4.683779 29 C 7.843983 3.617370 2.352932 4.949672 5.156108 30 C 6.931673 2.343710 3.610207 4.799895 4.715286 31 C 5.611304 1.354449 4.068829 3.688062 3.682867 32 H 8.006221 6.920099 6.824036 4.796507 3.125377 33 H 6.777307 3.412990 5.101479 4.320136 2.136046 34 H 4.099658 4.781322 5.739719 0.977953 3.249232 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257163 10.606046 6.041049 6.850885 37 H 4.423488 8.746137 11.360692 6.574304 7.303571 38 H 6.770154 10.822055 12.673471 7.979710 8.812357 39 H 7.122450 9.755196 9.735960 5.795247 7.480250 40 H 4.926378 7.377068 7.952773 3.622220 5.632569 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994052 6.125552 43 H 7.374025 2.555508 4.510054 5.769469 5.444450 44 H 4.150909 2.316400 6.159086 3.361913 2.072228 45 H 3.497173 3.845950 6.772778 2.721316 2.044502 46 H 4.208566 4.651744 5.471377 2.630548 5.189757 47 H 3.463582 4.388965 6.572920 3.945718 5.962609 48 H 4.611342 3.467619 4.882064 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452120 6.445468 0.000000 9 N 9.194082 11.289229 7.632528 0.000000 10 C 1.321798 1.358184 5.749142 9.975077 0.000000 11 C 2.203554 1.322366 5.676364 11.356427 2.087228 12 C 2.434862 3.603310 3.376454 10.049231 3.473816 13 C 3.298082 4.422535 2.970542 10.011833 4.295818 14 C 4.612015 5.903615 2.477601 10.051375 5.733516 15 C 5.743587 6.945544 3.172203 10.364949 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038069 8.044173 2.306734 7.760540 7.353781 18 C 5.252281 7.378222 1.378668 6.862484 6.559773 19 C 8.260731 10.412963 6.486681 1.163207 9.126258 20 C 5.642883 7.882519 2.462903 5.393134 6.868959 21 C 6.554729 8.806543 3.732654 4.832391 7.735554 22 C 7.280026 9.531821 4.877854 3.510297 8.354273 23 C 7.206601 9.422258 5.089872 2.592218 8.190300 24 C 6.385036 8.561759 4.252119 3.510859 7.372472 25 C 5.551917 7.754352 2.871216 4.833520 6.671803 26 C 4.023902 4.382674 4.427092 11.345555 4.659747 27 C 4.398059 4.502545 5.182016 11.509320 4.788066 28 C 5.483845 5.080344 6.531503 12.822276 5.635612 29 C 6.176452 5.530723 7.208145 13.915483 6.306660 30 C 5.916747 5.429097 6.690576 13.790396 6.209215 31 C 4.909435 4.874146 5.366030 12.572105 5.435009 32 H 2.101052 2.151162 6.370086 9.682595 1.081941 33 H 3.232416 2.149299 6.169751 12.299369 3.147101 34 H 3.261643 5.056527 1.907529 8.163359 4.409267 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908179 8.932333 3.350784 7.717404 8.207323 37 H 6.921431 9.124462 4.073539 5.635896 8.124763 38 H 8.109778 10.340641 5.835954 3.493171 9.151512 39 H 6.645562 8.712938 4.891965 3.494528 7.514858 40 H 5.142521 7.241860 2.525473 5.647407 6.240733 41 H 4.189396 4.576463 4.923847 10.699616 4.596007 42 H 7.124363 6.257622 8.281162 14.916467 7.132387 43 H 6.713662 6.094984 7.452701 14.704882 6.976480 44 H 3.262708 3.955245 4.086050 10.978986 4.118073 45 H 2.525014 4.187243 2.767007 9.223774 3.752451 46 H 5.647714 6.984995 2.990156 9.638248 6.683350 47 H 6.642693 7.932484 3.470410 10.546362 7.752713 48 H 6.086788 6.954805 4.179245 11.326961 6.993730 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392792 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901005 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969525 2.522588 1.504339 2.481252 17 C 7.214482 4.789553 4.817745 3.915583 4.672558 18 C 6.680886 4.387783 4.270166 3.670775 4.346705 19 C 10.393948 8.972061 8.928115 8.919971 9.263382 20 C 7.399993 5.369001 5.282846 4.933550 5.478300 21 C 8.386606 6.411863 6.528365 6.146310 6.769079 22 C 9.268703 7.491991 7.594963 7.344611 7.885201 23 C 9.275062 7.683405 7.629075 7.543387 7.934274 24 C 8.392751 6.839702 6.597976 6.599052 6.872931 25 C 7.414296 5.641200 5.342755 5.237076 5.562501 26 C 3.319165 2.518453 1.525002 2.538019 2.997949 27 C 3.751911 3.587975 2.534604 3.622778 3.664329 28 C 4.416139 4.729767 3.809702 4.770121 4.655325 29 C 4.715272 5.090069 4.354538 5.125933 5.093481 30 C 4.372317 4.400176 3.851719 4.424445 4.634197 31 C 3.676387 3.114031 2.564716 3.127938 3.614974 32 H 3.132195 4.460723 5.220260 6.637591 7.643309 33 H 1.081055 2.858750 3.601248 4.874324 5.925286 34 H 4.413563 2.665744 1.923670 2.470586 3.066010 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131655 5.747476 5.877038 4.951741 5.671681 37 H 8.625496 6.564877 6.820693 6.312892 7.046802 38 H 10.103813 8.352746 8.556515 8.275330 8.863588 39 H 8.645608 7.296881 6.939120 7.074753 7.214809 40 H 6.868871 5.155146 4.627117 4.613646 4.791227 41 H 4.046723 3.828657 2.726203 3.862673 3.817611 42 H 5.547967 6.138368 5.438428 6.176510 6.056796 43 H 5.013803 5.081043 4.701132 5.099703 5.346587 44 H 2.717326 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178949 46 H 6.091056 4.227280 2.788534 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882899 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597312 2.535712 1.469441 4.229928 0.000000 21 C 4.722664 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452352 2.424894 23 C 6.327708 5.206822 4.270279 1.429011 2.800917 24 C 5.545463 4.944573 3.764667 2.452433 2.425319 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853927 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546681 30 C 5.875430 8.224400 7.967951 12.731052 9.097488 31 C 4.534315 6.862764 6.616149 11.491817 7.770045 32 H 6.777147 7.955815 7.073291 8.927410 7.172794 33 H 5.731591 7.623504 7.225559 11.306802 8.092715 34 H 2.423632 4.173432 3.158319 7.100100 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829013 2.741459 2.729870 4.583061 2.163391 38 H 6.866424 5.069180 4.648109 2.675454 3.408064 39 H 6.187453 5.883539 4.634031 2.675956 3.408612 40 H 3.784444 4.035254 2.687819 4.592467 2.152602 41 H 4.888079 7.130898 6.269364 9.753095 6.897772 42 H 7.643366 10.059191 9.629702 13.924449 10.616715 43 H 6.521784 8.787391 8.671918 13.627368 9.876296 44 H 3.380023 5.139818 5.009007 9.885450 6.130857 45 H 2.556540 3.927149 3.540183 8.132904 4.485791 46 H 2.766994 4.796208 4.187644 8.573817 5.083993 47 H 2.690436 4.482119 4.395359 9.435812 5.582033 48 H 3.436360 5.706863 5.403216 10.241550 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036466 9.077443 9.031274 7.922574 6.712400 27 C 8.698269 9.605493 9.359303 8.137016 7.052985 28 C 10.081521 10.988721 10.717731 9.473264 8.413858 29 C 10.846818 11.853697 11.708772 10.518614 9.377775 30 C 10.332342 11.439371 11.457456 10.361851 9.131784 31 C 8.978975 10.110002 10.189889 9.146958 7.885060 32 H 7.948444 8.400358 8.132941 7.369586 6.859099 33 H 9.105662 10.072773 10.137530 9.239085 8.180539 34 H 5.103331 5.998933 5.846432 4.729982 3.535836 35 H 6.804413 8.074363 8.403206 7.546283 6.171291 36 H 2.932196 4.252799 5.275702 5.288970 4.291936 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875421 3.411257 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247782 9.040377 8.663090 7.389037 6.406331 42 H 11.923888 12.919665 12.745668 11.534805 10.415958 43 H 11.065105 12.224332 12.325167 11.275117 10.012334 44 H 7.095335 8.254073 8.567404 7.791207 6.554836 45 H 5.426124 6.526791 6.825764 6.107363 4.917503 46 H 6.440754 7.428332 7.307559 6.150628 4.920060 47 H 6.779496 7.936267 8.091759 7.127043 5.814696 48 H 7.831982 8.935015 8.935033 7.822226 6.540011 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627970 5.616666 6.436674 7.198431 7.207979 33 H 3.174175 3.707460 4.121335 4.109451 3.623712 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600774 10.033371 9.220645 37 H 8.340736 9.143956 10.514575 11.166445 10.527479 38 H 10.055760 10.629475 12.015067 12.850777 12.390341 39 H 8.144756 8.174174 9.455713 10.593244 10.578478 40 H 5.893519 6.117450 7.455323 8.467925 8.313861 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995529 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324187 3.653436 4.731991 5.436516 5.219839 47 H 4.007345 4.726430 5.637063 5.957006 5.402466 48 H 2.666408 3.192195 3.926365 4.232196 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472040 0.000000 33 H 3.117172 4.163172 0.000000 34 H 4.434974 5.040323 4.990456 0.000000 35 H 2.835357 7.123707 4.775676 3.474753 0.000000 36 H 7.860921 8.760490 8.544678 5.216188 5.207827 37 H 9.150392 8.403785 9.278445 5.631670 6.818140 38 H 11.044741 9.155394 10.910885 7.022412 8.942667 39 H 9.441241 7.423592 9.517858 5.019226 8.084090 40 H 7.126872 6.494827 7.597422 2.752262 5.630492 41 H 3.369651 5.280823 4.269646 3.172574 4.523807 42 H 3.390748 7.979685 4.876535 6.933496 6.066636 43 H 2.136503 7.996103 4.120423 6.556915 4.579106 44 H 2.813042 5.156232 2.674039 3.644859 2.556623 45 H 4.109389 4.602900 3.785350 2.558478 3.022907 46 H 4.246923 7.426668 6.270260 2.646013 3.063027 47 H 4.426128 8.601576 6.839903 3.874279 2.512201 48 H 3.062288 7.887487 5.749388 3.741838 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312235 0.000000 38 H 4.712223 2.456521 0.000000 39 H 6.302905 4.960175 4.306913 0.000000 40 H 4.764138 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804188 10.086084 7.324587 5.426035 42 H 11.096122 12.249496 13.922126 11.567824 9.485766 43 H 9.734635 11.177283 13.144213 11.543759 9.235816 44 H 6.030727 7.107271 9.061353 8.306334 6.113536 45 H 4.832533 5.528669 7.345068 6.678599 4.606693 46 H 5.807128 6.876377 8.453262 6.377317 4.041500 47 H 5.372228 6.965043 8.864995 7.545709 5.158364 48 H 6.703008 8.111959 9.924059 8.087233 5.702665 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538487 0.000000 45 H 4.566542 7.201887 6.089709 1.771813 0.000000 46 H 3.494523 6.390638 6.054389 4.766712 4.410452 47 H 4.896114 6.870054 5.981434 4.905118 4.824664 48 H 3.557314 5.128277 4.538819 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693216434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000018 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 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 2.22D-15 for 2825 391. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2799 368. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000032 0.000000712 0.000000317 2 9 0.000000348 0.000001088 0.000000666 3 9 -0.000000423 0.000000341 -0.000000117 4 8 -0.000000139 -0.000000064 -0.000000030 5 7 0.000000758 -0.000000136 0.000000475 6 7 0.000000643 -0.000000569 0.000000077 7 7 0.000001125 -0.000000448 0.000000411 8 7 -0.000000151 0.000000044 -0.000000066 9 7 -0.000000372 -0.000002075 -0.000001107 10 6 0.000000940 -0.000000780 0.000000278 11 6 0.000000805 -0.000000253 0.000000414 12 6 0.000000521 0.000000261 0.000000387 13 6 0.000000003 0.000000288 0.000000161 14 6 -0.000000168 0.000000654 0.000000154 15 6 -0.000000666 0.000000824 -0.000000041 16 6 -0.000000211 0.000000471 0.000000141 17 6 -0.000000029 0.000000261 0.000000104 18 6 -0.000000121 -0.000000044 -0.000000146 19 6 -0.000000531 -0.000001611 -0.000001106 20 6 -0.000000195 -0.000000478 -0.000000382 21 6 -0.000000028 -0.000000677 -0.000000246 22 6 -0.000000058 -0.000001083 -0.000000518 23 6 -0.000000237 -0.000001331 -0.000000747 24 6 -0.000000439 -0.000001144 -0.000000656 25 6 -0.000000383 -0.000000719 -0.000000551 26 6 -0.000000026 0.000000537 0.000000182 27 6 -0.000000221 0.000000343 0.000000039 28 6 -0.000000264 0.000000551 0.000000058 29 6 -0.000000103 0.000000896 0.000000328 30 6 0.000000065 0.000001098 0.000000563 31 6 0.000000113 0.000000905 0.000000461 32 1 0.000001031 -0.000001123 0.000000131 33 1 0.000000924 0.000000207 0.000000623 34 1 -0.000000162 -0.000000112 -0.000000189 35 1 -0.000000021 0.000000933 0.000000391 36 1 -0.000000011 0.000000275 0.000000124 37 1 0.000000112 -0.000000487 -0.000000122 38 1 0.000000001 -0.000001184 -0.000000525 39 1 -0.000000627 -0.000001301 -0.000000953 40 1 -0.000000495 -0.000000600 -0.000000565 41 1 -0.000000339 0.000000059 -0.000000173 42 1 -0.000000148 0.000001052 0.000000360 43 1 0.000000207 0.000001390 0.000000719 44 1 0.000000642 0.000000450 0.000000613 45 1 0.000000525 0.000000035 0.000000303 46 1 -0.000000779 0.000000534 -0.000000236 47 1 -0.000000772 0.000001033 -0.000000024 48 1 -0.000000678 0.000000977 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002075 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000032 Search for a local minimum. Step number 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= 3.27D-11 DEPred=-1.00D-11 R=-3.27D+00 Trust test=-3.27D+00 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 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 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.17111133D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -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 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.507909D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965473 7.979386 6.699118 2 9 0 -1.993587 10.817062 2.790058 3 9 0 2.391072 9.345639 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110959 11.214345 5.090830 6 7 0 2.125212 10.941048 5.939622 7 7 0 2.681800 12.650505 4.565857 8 7 0 -0.489284 7.380113 6.492279 9 7 0 3.766240 4.199939 11.972470 10 6 0 3.039719 11.827058 5.584922 11 6 0 1.460333 12.231167 4.281558 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277651 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981167 4.681994 11.262305 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110551 6.363033 10.063671 22 6 0 0.820048 5.787207 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265950 5.345821 9.012366 25 6 0 1.325537 5.921053 8.171990 26 6 0 0.071671 9.646019 2.730611 27 6 0 1.188203 9.284994 1.974453 28 6 0 1.302793 9.709722 0.659449 29 6 0 0.338849 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883996 6.085716 33 1 0 0.802744 12.631564 3.522651 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979286 4.143888 36 1 0 -2.733834 7.069993 8.960795 37 1 0 -1.020647 6.776447 10.485649 38 1 0 0.630873 5.739957 11.979859 39 1 0 3.190928 4.948812 8.607959 40 1 0 1.514054 5.969914 7.105433 41 1 0 1.960917 8.672304 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566286 11.471869 0.357104 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251924 10.115142 6.146428 46 1 0 -0.489829 6.497034 3.635493 47 1 0 -2.264918 6.519244 3.637494 48 1 0 -1.371370 7.427251 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927242 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795711 0.000000 5 N 5.446912 3.884532 5.610138 2.852276 0.000000 6 N 5.938295 5.186486 6.196150 3.086756 1.350499 7 N 7.632945 5.326745 5.677700 4.515292 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349247 12.699552 13.141906 9.011521 10.178869 10 C 7.218611 5.845128 6.183615 4.073984 2.083184 11 C 6.596211 4.019183 5.280449 3.826615 1.345701 12 C 4.088698 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848501 15 C 3.715551 3.808705 5.597530 2.963482 5.059244 16 C 1.737249 4.233738 7.162075 2.932752 4.268475 17 C 1.714649 6.346261 9.526209 4.977269 5.927365 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242484 7.976887 9.179127 20 C 3.982879 7.642662 9.472171 4.749097 6.060089 21 C 4.699297 8.734394 10.829250 6.071741 7.053826 22 C 6.073851 9.959736 11.624699 6.958691 7.964597 23 C 6.764699 10.225749 11.204477 6.763508 8.011893 24 C 6.297188 9.316397 9.899009 5.607050 7.152064 25 C 4.981853 7.997042 8.962585 4.469170 6.128502 26 C 5.267918 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666083 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611307 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920110 6.824062 4.796505 3.125377 33 H 6.777327 3.413001 5.101443 4.320113 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249224 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746159 11.360710 6.574324 7.303613 38 H 6.770153 10.822071 12.673484 7.979725 8.812384 39 H 7.122453 9.755179 9.735940 5.795225 7.480198 40 H 4.926382 7.377049 7.952751 3.622189 5.632510 41 H 6.561040 4.513746 2.589579 2.251079 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150926 2.316398 6.159082 3.361913 2.072229 45 H 3.497180 3.845946 6.772779 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463572 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452109 6.445456 0.000000 9 N 9.194062 11.289198 7.632529 0.000000 10 C 1.321798 1.358184 5.749128 9.975046 0.000000 11 C 2.203554 1.322366 5.676356 11.356406 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298086 4.422531 2.970542 10.011832 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733515 15 C 5.743590 6.945539 3.172206 10.364954 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990987 17 C 6.038065 8.044177 2.306733 7.760541 7.353777 18 C 5.252272 7.378216 1.378668 6.862484 6.559763 19 C 8.260712 10.412934 6.486681 1.163207 9.126228 20 C 5.642871 7.882507 2.462903 5.393135 6.868943 21 C 6.554742 8.806560 3.732658 4.832391 7.735565 22 C 7.280034 9.531830 4.877856 3.510297 8.354278 23 C 7.206584 9.422235 5.089873 2.592218 8.190274 24 C 6.384992 8.561705 4.252117 3.510859 7.372417 25 C 5.551874 7.754301 2.871213 4.833520 6.671750 26 C 4.023914 4.382674 4.427092 11.345554 4.659757 27 C 4.398076 4.502540 5.182016 11.509318 4.788078 28 C 5.483865 5.080343 6.531503 12.822275 5.635628 29 C 6.176470 5.530729 7.208145 13.915481 6.306678 30 C 5.916761 5.429108 6.690577 13.790395 6.209232 31 C 4.909447 4.874154 5.366030 12.572104 5.435022 32 H 2.101052 2.151162 6.370071 9.682556 1.081941 33 H 3.232416 2.149299 6.169745 12.299351 3.147101 34 H 3.261640 5.056510 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908175 8.932340 3.350784 7.717407 8.207320 37 H 6.921466 9.124506 4.073545 5.635895 8.124800 38 H 8.109800 10.340667 5.835957 3.493170 9.151533 39 H 6.645499 8.712857 4.891962 3.494528 7.514778 40 H 5.142451 7.241780 2.525468 5.647407 6.240653 41 H 4.189414 4.576451 4.923846 10.699614 4.596015 42 H 7.124382 6.257630 8.281162 14.916465 7.132407 43 H 6.713675 6.094999 7.452702 14.704881 6.976497 44 H 3.262706 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752448 46 H 5.647718 6.984985 2.990160 9.638254 6.683348 47 H 6.642694 7.932480 3.470413 10.546367 7.752711 48 H 6.086795 6.954802 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900999 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789562 4.817748 3.915583 4.672554 18 C 6.680886 4.387788 4.270168 3.670775 4.346705 19 C 10.393930 8.972060 8.928114 8.919972 9.263386 20 C 7.399987 5.369005 5.282848 4.933551 5.478301 21 C 8.386627 6.411886 6.528377 6.146314 6.769076 22 C 9.268717 7.492009 7.594973 7.344614 7.885200 23 C 9.275047 7.683406 7.629075 7.543388 7.934277 24 C 8.392709 6.839685 6.597965 6.599050 6.872939 25 C 7.414255 5.641182 5.342743 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751897 3.587976 2.534604 3.622778 3.664327 28 C 4.416128 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874321 5.925275 34 H 4.413546 2.665743 1.923669 2.470586 3.066013 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747486 5.877041 4.951741 5.671676 37 H 8.625543 6.564917 6.820715 6.312899 7.046796 38 H 10.103843 8.352773 8.556531 8.275335 8.863584 39 H 8.645542 7.296851 6.939101 7.074749 7.214821 40 H 6.868803 5.155108 4.627092 4.613641 4.791242 41 H 4.046704 3.828658 2.726203 3.862672 3.817610 42 H 5.547964 6.138367 5.438428 6.176510 6.056794 43 H 5.013810 5.081043 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811385 4.223508 45 H 3.299565 1.091280 2.177376 2.732847 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403227 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764667 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519816 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907454 9.546682 30 C 5.875430 8.224403 7.967953 12.731051 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955806 7.073276 8.927373 7.172773 33 H 5.731593 7.623519 7.225563 11.306787 8.092714 34 H 2.423631 4.173432 3.158320 7.100099 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940728 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924448 10.616715 43 H 6.521785 8.787394 8.671920 13.627367 9.876298 44 H 3.380031 5.139834 5.009018 9.885453 6.130865 45 H 2.556541 3.927158 3.540190 8.132906 4.485796 46 H 2.766994 4.796204 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435816 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036478 9.077453 9.031273 7.922564 6.712389 27 C 8.698280 9.605502 9.359302 8.137005 7.052973 28 C 10.081531 10.988729 10.717731 9.473254 8.413846 29 C 10.846829 11.853706 11.708772 10.518604 9.377764 30 C 10.332353 11.439381 11.457456 10.361841 9.131774 31 C 8.978986 10.110012 10.189889 9.146949 7.885050 32 H 7.948451 8.400358 8.132908 7.369522 6.859040 33 H 9.105687 10.072791 10.137519 9.239047 8.180503 34 H 5.103341 5.998941 5.846432 4.729971 3.535822 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932191 4.252797 5.275705 5.288976 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663089 7.389025 6.406318 42 H 11.923899 12.919674 12.745668 11.534795 10.415948 43 H 11.065117 12.224342 12.325167 11.275108 10.012324 44 H 7.095362 8.254094 8.567408 7.791194 6.554823 45 H 5.426150 6.526812 6.825768 6.107349 4.917486 46 H 6.440751 7.428331 7.307564 6.150640 4.920072 47 H 6.779487 7.936261 8.091763 7.127056 5.814709 48 H 7.831980 8.935015 8.935037 7.822234 6.540018 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627982 5.616684 6.436698 7.198456 7.208000 33 H 3.174157 3.707429 4.121303 4.109429 3.623703 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220647 37 H 8.340757 9.143976 10.514594 11.166465 10.527500 38 H 10.055775 10.629490 12.015082 12.850792 12.390357 39 H 8.144737 8.174153 9.455693 10.593225 10.578460 40 H 5.893496 6.117425 7.455301 8.467904 8.313841 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995525 4.059895 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653433 4.731987 5.436512 5.219836 47 H 4.007344 4.726429 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472055 0.000000 33 H 3.117166 4.163172 0.000000 34 H 4.434974 5.040314 4.990438 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760482 8.544698 5.216189 5.207826 37 H 9.150414 8.403817 9.278496 5.631688 6.818148 38 H 11.044756 9.155411 10.910919 7.022424 8.942672 39 H 9.441223 7.423502 9.517797 5.019208 8.084084 40 H 7.126852 6.494741 7.597360 2.752231 5.630486 41 H 3.369651 5.280838 4.269612 3.172575 4.523807 42 H 3.390748 7.979712 4.876514 6.933496 6.066637 43 H 2.136503 7.996124 4.120423 6.556915 4.579108 44 H 2.813039 5.156231 2.674049 3.644859 2.556626 45 H 4.109387 4.602896 3.785355 2.558479 3.022901 46 H 4.246920 7.426668 6.270243 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749375 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312220 0.000000 38 H 4.712218 2.456520 0.000000 39 H 6.302913 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804207 10.086098 7.324565 5.426009 42 H 11.096124 12.249516 13.922141 11.567806 9.485746 43 H 9.734638 11.177304 13.144228 11.543741 9.235797 44 H 6.030744 7.107315 9.061385 8.306309 6.113506 45 H 4.832543 5.528712 7.345099 6.678572 4.606657 46 H 5.807124 6.876371 8.453258 6.377333 4.041520 47 H 5.372219 6.965026 8.864983 7.545729 5.158390 48 H 6.703003 8.111956 9.924057 8.087244 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494520 6.390634 6.054386 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824663 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695020840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.55D-15 for 2297. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2297. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1720 1453. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000021 0.000000701 0.000000309 2 9 0.000000275 0.000001110 0.000000677 3 9 -0.000000468 0.000000360 -0.000000097 4 8 -0.000000137 -0.000000028 -0.000000194 5 7 0.000000562 -0.000000130 0.000000158 6 7 0.000000936 -0.000000665 0.000000433 7 7 0.000000845 -0.000000658 0.000000433 8 7 -0.000000178 0.000000058 -0.000000137 9 7 -0.000000408 -0.000002059 -0.000001134 10 6 0.000000943 -0.000000681 0.000000087 11 6 0.000001137 0.000000141 0.000000520 12 6 0.000000406 0.000000043 0.000000353 13 6 0.000000061 0.000000330 0.000000171 14 6 -0.000000185 0.000000645 0.000000204 15 6 -0.000000610 0.000000803 -0.000000012 16 6 -0.000000156 0.000000465 0.000000037 17 6 -0.000000046 0.000000286 0.000000070 18 6 -0.000000198 -0.000000077 0.000000027 19 6 -0.000000417 -0.000001681 -0.000001021 20 6 -0.000000181 -0.000000482 -0.000000279 21 6 -0.000000036 -0.000000634 -0.000000330 22 6 -0.000000030 -0.000001067 -0.000000556 23 6 -0.000000318 -0.000001299 -0.000000700 24 6 -0.000000476 -0.000001146 -0.000000744 25 6 -0.000000375 -0.000000765 -0.000000546 26 6 -0.000000010 0.000000529 0.000000274 27 6 -0.000000171 0.000000342 -0.000000017 28 6 -0.000000250 0.000000531 0.000000086 29 6 -0.000000109 0.000000911 0.000000347 30 6 0.000000118 0.000001090 0.000000478 31 6 0.000000112 0.000000932 0.000000457 32 1 0.000000976 -0.000001147 0.000000106 33 1 0.000000902 0.000000160 0.000000669 34 1 -0.000000176 -0.000000159 -0.000000123 35 1 -0.000000043 0.000000933 0.000000384 36 1 0.000000056 0.000000265 0.000000129 37 1 0.000000127 -0.000000435 -0.000000136 38 1 0.000000024 -0.000001158 -0.000000510 39 1 -0.000000631 -0.000001341 -0.000000948 40 1 -0.000000532 -0.000000612 -0.000000600 41 1 -0.000000318 0.000000050 -0.000000166 42 1 -0.000000147 0.000001040 0.000000382 43 1 0.000000199 0.000001382 0.000000736 44 1 0.000000634 0.000000485 0.000000555 45 1 0.000000532 0.000000058 0.000000400 46 1 -0.000000793 0.000000538 -0.000000243 47 1 -0.000000788 0.000001033 -0.000000016 48 1 -0.000000677 0.000001002 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 RMS 0.000000607 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 0.000000042 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= -2.14D-11 DEPred=-9.51D-12 R= 2.25D+00 Trust test= 2.25D+00 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 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 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-3.10289897D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-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 3.28292 -0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 -0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 -0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 -0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11215 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 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-0.00000 0.01324 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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=-1.291113D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965469 7.979391 6.699118 2 9 0 -1.993586 10.817056 2.790058 3 9 0 2.391084 9.345650 -0.041697 4 8 0 1.083797 8.428310 4.480286 5 7 0 1.110950 11.214351 5.090828 6 7 0 2.125217 10.941053 5.939604 7 7 0 2.681768 12.650537 4.565857 8 7 0 -0.489283 7.380106 6.492276 9 7 0 3.766230 4.199920 11.972469 10 6 0 3.039709 11.827079 5.584905 11 6 0 1.460302 12.231191 4.281568 12 6 0 -0.109733 10.439014 5.114067 13 6 0 -0.053225 9.196318 4.182439 14 6 0 -1.352497 8.344416 4.379583 15 6 0 -1.369601 7.119272 3.455852 16 6 0 -1.475247 7.895610 5.810156 17 6 0 -2.183635 7.277658 8.054229 18 6 0 -0.864002 7.030442 7.772138 19 6 0 2.981160 4.681979 11.262304 20 6 0 0.123673 6.433769 8.681939 21 6 0 -0.110533 6.363070 10.063676 22 6 0 0.820064 5.787240 10.912892 23 6 0 2.016351 5.273838 10.389998 24 6 0 2.265927 5.345771 9.012360 25 6 0 1.325516 5.921008 8.171984 26 6 0 0.071676 9.646019 2.730613 27 6 0 1.188212 9.284998 1.974457 28 6 0 1.302803 9.709728 0.659454 29 6 0 0.338857 10.493385 0.044096 30 6 0 -0.779687 10.860659 0.785681 31 6 0 -0.892152 10.436132 2.099933 32 1 0 3.997086 11.884019 6.085688 33 1 0 0.802698 12.631592 3.522676 34 1 0 0.898810 7.980882 5.329979 35 1 0 -2.210898 8.979277 4.143882 36 1 0 -2.733829 7.070003 8.960798 37 1 0 -1.020611 6.776519 10.485657 38 1 0 0.630904 5.740021 11.979867 39 1 0 3.190889 4.948729 8.607949 40 1 0 1.514019 5.969840 7.105423 41 1 0 1.960926 8.672310 2.421532 42 1 0 0.461938 10.806432 -0.986568 43 1 0 -1.566282 11.471867 0.357106 44 1 0 -0.941656 11.087912 4.835978 45 1 0 -0.251920 10.115134 6.146432 46 1 0 -0.489817 6.497029 3.635495 47 1 0 -2.264906 6.519235 3.637489 48 1 0 -1.371355 7.427244 2.407450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927236 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795710 0.000000 5 N 5.446903 3.884525 5.610134 2.852283 0.000000 6 N 5.938298 5.186478 6.196125 3.086753 1.350499 7 N 7.632934 5.326729 5.677704 4.515311 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384774 9 N 9.349246 12.699553 13.141908 9.011523 10.178886 10 C 7.218610 5.845115 6.183595 4.073991 2.083184 11 C 6.596195 4.019169 5.280466 3.826636 1.345701 12 C 4.088687 3.015433 5.833647 2.422628 1.446290 13 C 4.036799 2.886264 4.882650 1.404054 2.500587 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715558 3.808707 5.597532 2.963479 5.059245 16 C 1.737249 4.233736 7.162075 2.932752 4.268477 17 C 1.714649 6.346255 9.526209 4.977267 5.927359 18 C 2.543235 6.358894 8.775636 4.072376 5.347425 19 C 8.188894 11.583014 12.242485 7.976889 9.179143 20 C 3.982879 7.642660 9.472171 4.749097 6.060095 21 C 4.699298 8.734380 10.829239 6.071729 7.053805 22 C 6.073852 9.959724 11.624690 6.958681 7.964582 23 C 6.764698 10.225749 11.204478 6.763509 8.011906 24 C 6.297185 9.316408 9.899022 5.607065 7.152105 25 C 4.981850 7.997053 8.962598 4.469187 6.128543 26 C 5.267915 2.374904 3.627062 2.359779 3.018339 27 C 6.424959 3.624395 2.348501 2.650282 3.666080 28 C 7.595377 4.078214 1.344813 4.035932 4.683778 29 C 7.843982 3.617370 2.352932 4.949672 5.156106 30 C 6.931672 2.343710 3.610207 4.799895 4.715284 31 C 5.611303 1.354449 4.068829 3.688062 3.682865 32 H 8.006222 6.920097 6.824031 4.796508 3.125377 33 H 6.777303 3.412986 5.101484 4.320139 2.136046 34 H 4.099658 4.781322 5.739719 0.977953 3.249234 35 H 2.845765 2.292923 6.231496 3.357343 4.114237 36 H 2.448641 7.257162 10.606047 6.041048 6.850884 37 H 4.423488 8.746134 11.360690 6.574301 7.303566 38 H 6.770154 10.822053 12.673469 7.979708 8.812355 39 H 7.122450 9.755199 9.735963 5.795251 7.480261 40 H 4.926377 7.377071 7.952777 3.622225 5.632580 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994052 6.125550 43 H 7.374024 2.555508 4.510054 5.769469 5.444448 44 H 4.150905 2.316400 6.159087 3.361913 2.072228 45 H 3.497171 3.845951 6.772777 2.721315 2.044503 46 H 4.208567 4.651744 5.471378 2.630548 5.189757 47 H 3.463584 4.388966 6.572920 3.945718 5.962609 48 H 4.611343 3.467620 4.882064 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452123 6.445472 0.000000 9 N 9.194088 11.289238 7.632528 0.000000 10 C 1.321798 1.358184 5.749146 9.975087 0.000000 11 C 2.203554 1.322365 5.676367 11.356433 2.087228 12 C 2.434863 3.603310 3.376454 10.049232 3.473816 13 C 3.298081 4.422536 2.970542 10.011833 4.295818 14 C 4.612015 5.903615 2.477601 10.051375 5.733517 15 C 5.743587 6.945545 3.172202 10.364947 6.792520 16 C 4.717502 6.437266 1.305051 8.894116 5.990995 17 C 6.038071 8.044173 2.306734 7.760539 7.353783 18 C 5.252284 7.378224 1.378668 6.862483 6.559777 19 C 8.260737 10.412971 6.486680 1.163207 9.126266 20 C 5.642888 7.882524 2.462903 5.393134 6.868965 21 C 6.554729 8.806543 3.732654 4.832391 7.735555 22 C 7.280028 9.531823 4.877853 3.510297 8.354276 23 C 7.206607 9.422266 5.089872 2.592218 8.190308 24 C 6.385046 8.561771 4.252119 3.510859 7.372485 25 C 5.551927 7.754363 2.871216 4.833519 6.671815 26 C 4.023900 4.382674 4.427093 11.345555 4.659745 27 C 4.398056 4.502546 5.182017 11.509320 4.788063 28 C 5.483841 5.080343 6.531503 12.822276 5.635608 29 C 6.176448 5.530720 7.208145 13.915483 6.306656 30 C 5.916743 5.429094 6.690576 13.790396 6.209211 31 C 4.909433 4.874143 5.366030 12.572105 5.435006 32 H 2.101052 2.151162 6.370091 9.682607 1.081941 33 H 3.232417 2.149299 6.169752 12.299374 3.147101 34 H 3.261646 5.056531 1.907530 8.163359 4.409271 35 H 5.086755 6.131427 3.322087 10.947835 6.144542 36 H 6.908181 8.932332 3.350784 7.717403 8.207324 37 H 6.921428 9.124457 4.073538 5.635896 8.124760 38 H 8.109777 10.340640 5.835953 3.493170 9.151512 39 H 6.645575 8.712954 4.891966 3.494528 7.514875 40 H 5.142534 7.241875 2.525474 5.647407 6.240750 41 H 4.189394 4.576465 4.923847 10.699616 4.596005 42 H 7.124359 6.257619 8.281162 14.916467 7.132383 43 H 6.713659 6.094979 7.452701 14.704882 6.976476 44 H 3.262709 3.955245 4.086049 10.978986 4.118073 45 H 2.525015 4.187244 2.767008 9.223773 3.752451 46 H 5.647714 6.984997 2.990155 9.638246 6.683351 47 H 6.642694 7.932484 3.470410 10.546360 7.752714 48 H 6.086788 6.954805 4.179244 11.326959 6.993729 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392793 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901006 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969525 2.522588 1.504339 2.481252 17 C 7.214481 4.789551 4.817744 3.915583 4.672559 18 C 6.680887 4.387782 4.270166 3.670775 4.346705 19 C 10.393954 8.972062 8.928115 8.919971 9.263380 20 C 7.399995 5.369001 5.282846 4.933550 5.478300 21 C 8.386604 6.411860 6.528363 6.146310 6.769079 22 C 9.268703 7.491989 7.594962 7.344610 7.885201 23 C 9.275067 7.683406 7.629075 7.543386 7.934272 24 C 8.392760 6.839706 6.597978 6.599052 6.872929 25 C 7.414305 5.641204 5.342757 5.237077 5.562499 26 C 3.319165 2.518453 1.525002 2.538019 2.997950 27 C 3.751912 3.587975 2.534604 3.622779 3.664329 28 C 4.416140 4.729767 3.809702 4.770121 4.655325 29 C 4.715271 5.090069 4.354538 5.125933 5.093481 30 C 4.372314 4.400176 3.851719 4.424445 4.634198 31 C 3.676385 3.114031 2.564716 3.127938 3.614974 32 H 3.132195 4.460723 5.220260 6.637592 7.643310 33 H 1.081055 2.858750 3.601250 4.874324 5.925287 34 H 4.413566 2.665745 1.923670 2.470586 3.066010 35 H 4.906283 2.736236 2.168904 1.093369 2.154248 36 H 8.131653 5.747474 5.877037 4.951741 5.671682 37 H 8.625490 6.564872 6.820690 6.312891 7.046803 38 H 10.103811 8.352742 8.556513 8.275330 8.863588 39 H 8.645621 7.296886 6.939123 7.074753 7.214806 40 H 6.868883 5.155152 4.627121 4.613646 4.791224 41 H 4.046726 3.828657 2.726203 3.862673 3.817611 42 H 5.547966 6.138367 5.438428 6.176510 6.056796 43 H 5.013800 5.081043 4.701132 5.099703 5.346588 44 H 2.717325 1.091099 2.189646 2.811380 4.223505 45 H 3.299563 1.091280 2.177377 2.732850 4.178950 46 H 6.091058 4.227279 2.788534 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882899 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433011 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722663 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452351 2.424894 23 C 6.327708 5.206821 4.270278 1.429010 2.800917 24 C 5.545463 4.944573 3.764667 2.452433 2.425318 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290604 6.763101 27 C 4.872064 7.236187 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853927 8.745429 29 C 6.579276 8.992558 8.553449 12.907455 9.546681 30 C 5.875429 8.224400 7.967951 12.731052 9.097488 31 C 4.534315 6.862764 6.616149 11.491817 7.770045 32 H 6.777150 7.955818 7.073295 8.927421 7.172801 33 H 5.731590 7.623501 7.225558 11.306806 8.092717 34 H 2.423632 4.173432 3.158319 7.100100 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607623 2.940727 37 H 4.829012 2.741460 2.729870 4.583061 2.163391 38 H 6.866423 5.069181 4.648109 2.675454 3.408064 39 H 6.187453 5.883538 4.634031 2.675956 3.408612 40 H 3.784444 4.035253 2.687818 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753095 6.897772 42 H 7.643366 10.059191 9.629702 13.924449 10.616715 43 H 6.521784 8.787390 8.671918 13.627368 9.876296 44 H 3.380021 5.139814 5.009005 9.885450 6.130855 45 H 2.556541 3.927147 3.540183 8.132904 4.485790 46 H 2.766994 4.796208 4.187644 8.573815 5.083992 47 H 2.690437 4.482120 4.395359 9.435810 5.582032 48 H 3.436360 5.706864 5.403216 10.241548 6.526202 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036465 9.077442 9.031274 7.922576 6.712402 27 C 8.698268 9.605492 9.359303 8.137018 7.052987 28 C 10.081519 10.988719 10.717731 9.473266 8.413859 29 C 10.846817 11.853696 11.708772 10.518616 9.377777 30 C 10.332340 11.439370 11.457456 10.361853 9.131785 31 C 8.978973 10.110001 10.189889 9.146960 7.885062 32 H 7.948447 8.400363 8.132952 7.369601 6.859113 33 H 9.105659 10.072772 10.137534 9.239093 8.180546 34 H 5.103330 5.998932 5.846432 4.729983 3.535838 35 H 6.804413 8.074362 8.403206 7.546284 6.171292 36 H 2.932197 4.252800 5.275702 5.288969 4.291935 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247781 9.040376 8.663090 7.389039 6.406333 42 H 11.923887 12.919663 12.745668 11.534806 10.415960 43 H 11.065104 12.224331 12.325167 11.275119 10.012335 44 H 7.095331 8.254070 8.567403 7.791209 6.554839 45 H 5.426120 6.526788 6.825764 6.107366 4.917506 46 H 6.440754 7.428331 7.307557 6.150626 4.920058 47 H 6.779497 7.936267 8.091758 7.127040 5.814693 48 H 7.831982 8.935014 8.935031 7.822224 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627967 5.616663 6.436670 7.198426 7.207974 33 H 3.174177 3.707464 4.121339 4.109453 3.623712 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766228 4.043986 5.002089 5.059845 4.106760 36 H 7.302186 8.312495 9.600774 10.033371 9.220644 37 H 8.340733 9.143954 10.514572 11.166443 10.527477 38 H 10.055758 10.629473 12.015065 12.850775 12.390339 39 H 8.144759 8.174177 9.455716 10.593247 10.578481 40 H 5.893523 6.117454 7.455327 8.467928 8.313864 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745626 3.996891 4.937645 4.995530 4.059899 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324188 3.653437 4.731992 5.436516 5.219840 47 H 4.007345 4.726430 5.637064 5.957006 5.402466 48 H 2.666408 3.192196 3.926365 4.232196 3.842986 31 32 33 34 35 31 C 0.000000 32 H 6.472037 0.000000 33 H 3.117171 4.163172 0.000000 34 H 4.434974 5.040327 4.990459 0.000000 35 H 2.835356 7.123707 4.775674 3.474753 0.000000 36 H 7.860920 8.760493 8.544674 5.216188 5.207827 37 H 9.150389 8.403783 9.278439 5.631667 6.818140 38 H 11.044739 9.155395 10.910882 7.022410 8.942666 39 H 9.441244 7.423612 9.517869 5.019229 8.084090 40 H 7.126875 6.494845 7.597433 2.752267 5.630492 41 H 3.369651 5.280820 4.269651 3.172574 4.523807 42 H 3.390748 7.979679 4.876537 6.933496 6.066636 43 H 2.136503 7.996098 4.120421 6.556915 4.579106 44 H 2.813043 5.156232 2.674038 3.644858 2.556622 45 H 4.109390 4.602901 3.785349 2.558478 3.022908 46 H 4.246924 7.426669 6.270262 2.646012 3.063027 47 H 4.426128 8.601577 6.839903 3.874278 2.512201 48 H 3.062288 7.887486 5.749389 3.741837 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312238 0.000000 38 H 4.712225 2.456521 0.000000 39 H 6.302903 4.960175 4.306913 0.000000 40 H 4.764136 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804186 10.086082 7.324590 5.426039 42 H 11.096122 12.249494 13.922124 11.567827 9.485769 43 H 9.734634 11.177280 13.144211 11.543761 9.235818 44 H 6.030723 7.107265 9.061349 8.306339 6.113541 45 H 4.832531 5.528663 7.345064 6.678603 4.606699 46 H 5.807129 6.876378 8.453262 6.377314 4.041496 47 H 5.372230 6.965046 8.864996 7.545705 5.158359 48 H 6.703009 8.111960 9.924059 8.087231 5.702663 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482150 5.995945 4.538488 0.000000 45 H 4.566542 7.201887 6.089710 1.771813 0.000000 46 H 3.494523 6.390639 6.054389 4.766711 4.410452 47 H 4.896114 6.870054 5.981434 4.905117 4.824665 48 H 3.557314 5.128277 4.538819 4.413942 4.738974 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692694058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000020 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 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2754 2737. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2422 2242. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000017 0.000000716 0.000000323 2 9 0.000000361 0.000001084 0.000000660 3 9 -0.000000412 0.000000337 -0.000000124 4 8 -0.000000140 -0.000000061 -0.000000020 5 7 0.000000766 -0.000000167 0.000000525 6 7 0.000000597 -0.000000529 0.000000006 7 7 0.000001208 -0.000000410 0.000000421 8 7 -0.000000147 0.000000049 -0.000000070 9 7 -0.000000389 -0.000002064 -0.000001123 10 6 0.000000932 -0.000000810 0.000000306 11 6 0.000000730 -0.000000327 0.000000424 12 6 0.000000562 0.000000300 0.000000388 13 6 -0.000000001 0.000000311 0.000000161 14 6 -0.000000170 0.000000650 0.000000153 15 6 -0.000000673 0.000000824 -0.000000046 16 6 -0.000000200 0.000000448 0.000000195 17 6 -0.000000031 0.000000263 0.000000095 18 6 -0.000000107 -0.000000037 -0.000000191 19 6 -0.000000441 -0.000001665 -0.000001025 20 6 -0.000000198 -0.000000473 -0.000000397 21 6 -0.000000056 -0.000000668 -0.000000241 22 6 -0.000000117 -0.000001057 -0.000000499 23 6 -0.000000228 -0.000001336 -0.000000746 24 6 -0.000000439 -0.000001133 -0.000000721 25 6 -0.000000384 -0.000000710 -0.000000584 26 6 -0.000000027 0.000000536 0.000000162 27 6 -0.000000239 0.000000346 0.000000059 28 6 -0.000000263 0.000000549 0.000000063 29 6 -0.000000106 0.000000898 0.000000320 30 6 0.000000054 0.000001098 0.000000581 31 6 0.000000123 0.000000894 0.000000471 32 1 0.000001044 -0.000001120 0.000000137 33 1 0.000000908 0.000000225 0.000000598 34 1 -0.000000162 -0.000000114 -0.000000191 35 1 -0.000000017 0.000000931 0.000000389 36 1 -0.000000019 0.000000276 0.000000130 37 1 0.000000115 -0.000000494 -0.000000126 38 1 -0.000000005 -0.000001187 -0.000000510 39 1 -0.000000614 -0.000001301 -0.000000959 40 1 -0.000000497 -0.000000598 -0.000000548 41 1 -0.000000343 0.000000061 -0.000000174 42 1 -0.000000148 0.000001054 0.000000354 43 1 0.000000205 0.000001392 0.000000716 44 1 0.000000647 0.000000442 0.000000623 45 1 0.000000531 0.000000039 0.000000279 46 1 -0.000000780 0.000000535 -0.000000235 47 1 -0.000000771 0.000001030 -0.000000027 48 1 -0.000000678 0.000000974 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000039 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 1.36D-12 DEPred=-1.29D-11 R=-1.06D-01 Trust test=-1.06D-01 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 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 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-3.12456417D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235428D-03 Skip linear search -- no minimum in search direction. 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 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 -0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 0.00000 0.00000 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0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000027 0.000004 NO Predicted change in Energy=-1.379225D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965473 7.979387 6.699119 2 9 0 -1.993588 10.817062 2.790058 3 9 0 2.391072 9.345639 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110959 11.214344 5.090830 6 7 0 2.125212 10.941048 5.939623 7 7 0 2.681800 12.650504 4.565856 8 7 0 -0.489285 7.380114 6.492279 9 7 0 3.766241 4.199940 11.972469 10 6 0 3.039719 11.827058 5.584922 11 6 0 1.460334 12.231167 4.281557 12 6 0 -0.109732 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277652 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681995 11.262304 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110552 6.363031 10.063671 22 6 0 0.820047 5.787206 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265950 5.345822 9.012366 25 6 0 1.325537 5.921054 8.171990 26 6 0 0.071671 9.646019 2.730611 27 6 0 1.188203 9.284993 1.974452 28 6 0 1.302793 9.709722 0.659449 29 6 0 0.338849 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997089 11.883996 6.085717 33 1 0 0.802745 12.631563 3.522650 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979286 4.143888 36 1 0 -2.733834 7.069994 8.960795 37 1 0 -1.020648 6.776444 10.485649 38 1 0 0.630872 5.739954 11.979858 39 1 0 3.190929 4.948815 8.607959 40 1 0 1.514055 5.969916 7.105433 41 1 0 1.960916 8.672303 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566286 11.471869 0.357104 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489829 6.497034 3.635493 47 1 0 -2.264918 6.519244 3.637495 48 1 0 -1.371370 7.427252 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927242 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795711 0.000000 5 N 5.446912 3.884533 5.610138 2.852276 0.000000 6 N 5.938295 5.186486 6.196151 3.086756 1.350499 7 N 7.632945 5.326746 5.677699 4.515291 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349247 12.699551 13.141905 9.011520 10.178868 10 C 7.218611 5.845128 6.183616 4.073984 2.083185 11 C 6.596211 4.019183 5.280448 3.826614 1.345701 12 C 4.088698 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848501 15 C 3.715551 3.808705 5.597530 2.963482 5.059244 16 C 1.737248 4.233738 7.162075 2.932752 4.268475 17 C 1.714648 6.346261 9.526209 4.977268 5.927365 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242483 7.976887 9.179127 20 C 3.982879 7.642662 9.472170 4.749097 6.060089 21 C 4.699297 8.734395 10.829250 6.071742 7.053827 22 C 6.073851 9.959736 11.624699 6.958691 7.964598 23 C 6.764699 10.225750 11.204477 6.763508 8.011893 24 C 6.297188 9.316397 9.899008 5.607050 7.152063 25 C 4.981853 7.997042 8.962584 4.469169 6.128500 26 C 5.267918 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611307 1.354449 4.068829 3.688062 3.682873 32 H 8.006217 6.920110 6.824063 4.796505 3.125377 33 H 6.777327 3.413002 5.101441 4.320112 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746160 11.360711 6.574325 7.303615 38 H 6.770153 10.822071 12.673485 7.979725 8.812386 39 H 7.122453 9.755179 9.735938 5.795224 7.480196 40 H 4.926382 7.377048 7.952750 3.622187 5.632507 41 H 6.561039 4.513746 2.589579 2.251079 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150927 2.316399 6.159082 3.361913 2.072229 45 H 3.497179 3.845946 6.772779 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463573 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452109 6.445456 0.000000 9 N 9.194061 11.289197 7.632528 0.000000 10 C 1.321798 1.358184 5.749128 9.975045 0.000000 11 C 2.203554 1.322366 5.676356 11.356405 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298087 4.422531 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733515 15 C 5.743590 6.945539 3.172206 10.364954 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038064 8.044177 2.306733 7.760541 7.353777 18 C 5.252272 7.378216 1.378668 6.862484 6.559763 19 C 8.260711 10.412933 6.486681 1.163207 9.126227 20 C 5.642871 7.882507 2.462903 5.393135 6.868942 21 C 6.554742 8.806561 3.732658 4.832390 7.735566 22 C 7.280034 9.531830 4.877856 3.510297 8.354278 23 C 7.206583 9.422234 5.089873 2.592217 8.190273 24 C 6.384991 8.561703 4.252117 3.510859 7.372415 25 C 5.551872 7.754299 2.871213 4.833520 6.671748 26 C 4.023915 4.382674 4.427092 11.345554 4.659757 27 C 4.398077 4.502540 5.182016 11.509318 4.788078 28 C 5.483866 5.080343 6.531503 12.822274 5.635629 29 C 6.176471 5.530729 7.208145 13.915481 6.306679 30 C 5.916762 5.429109 6.690577 13.790394 6.209232 31 C 4.909447 4.874154 5.366030 12.572103 5.435022 32 H 2.101052 2.151162 6.370070 9.682554 1.081941 33 H 3.232416 2.149299 6.169745 12.299351 3.147101 34 H 3.261640 5.056509 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908174 8.932339 3.350784 7.717407 8.207320 37 H 6.921467 9.124508 4.073545 5.635895 8.124802 38 H 8.109801 10.340669 5.835957 3.493170 9.151534 39 H 6.645497 8.712854 4.891962 3.494528 7.514775 40 H 5.142449 7.241777 2.525467 5.647407 6.240650 41 H 4.189415 4.576451 4.923846 10.699614 4.596016 42 H 7.124383 6.257630 8.281162 14.916465 7.132408 43 H 6.713676 6.094999 7.452702 14.704881 6.976498 44 H 3.262706 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752447 46 H 5.647718 6.984984 2.990159 9.638254 6.683348 47 H 6.642694 7.932479 3.470413 10.546367 7.752711 48 H 6.086796 6.954802 4.179247 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789562 4.817748 3.915583 4.672554 18 C 6.680886 4.387788 4.270168 3.670775 4.346705 19 C 10.393929 8.972060 8.928114 8.919972 9.263386 20 C 7.399987 5.369005 5.282848 4.933551 5.478301 21 C 8.386628 6.411887 6.528378 6.146314 6.769076 22 C 9.268718 7.492010 7.594974 7.344614 7.885200 23 C 9.275046 7.683406 7.629075 7.543388 7.934277 24 C 8.392707 6.839685 6.597965 6.599050 6.872939 25 C 7.414254 5.641181 5.342742 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751896 3.587976 2.534604 3.622778 3.664327 28 C 4.416127 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874321 5.925274 34 H 4.413546 2.665743 1.923669 2.470586 3.066013 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747486 5.877041 4.951741 5.671676 37 H 8.625545 6.564919 6.820716 6.312899 7.046796 38 H 10.103845 8.352774 8.556531 8.275335 8.863584 39 H 8.645540 7.296850 6.939100 7.074748 7.214821 40 H 6.868800 5.155106 4.627091 4.613640 4.791242 41 H 4.046703 3.828658 2.726203 3.862672 3.817609 42 H 5.547963 6.138367 5.438428 6.176510 6.056794 43 H 5.013810 5.081043 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732847 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764668 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236187 6.550398 10.519815 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907453 9.546682 30 C 5.875430 8.224403 7.967953 12.731050 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955805 7.073275 8.927372 7.172772 33 H 5.731593 7.623520 7.225563 11.306786 8.092714 34 H 2.423631 4.173432 3.158319 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616715 43 H 6.521786 8.787394 8.671920 13.627367 9.876298 44 H 3.380031 5.139834 5.009018 9.885453 6.130865 45 H 2.556541 3.927158 3.540190 8.132906 4.485797 46 H 2.766994 4.796204 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435816 5.582033 48 H 3.436360 5.706859 5.403216 10.241554 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036478 9.077453 9.031273 7.922563 6.712388 27 C 8.698280 9.605502 9.359302 8.137004 7.052972 28 C 10.081531 10.988729 10.717730 9.473253 8.413846 29 C 10.846830 11.853706 11.708772 10.518604 9.377764 30 C 10.332354 11.439381 11.457456 10.361841 9.131773 31 C 8.978987 10.110013 10.189889 9.146948 7.885049 32 H 7.948451 8.400358 8.132907 7.369520 6.859038 33 H 9.105688 10.072792 10.137519 9.239046 8.180501 34 H 5.103341 5.998941 5.846432 4.729970 3.535821 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932191 4.252797 5.275705 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084641 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663089 7.389024 6.406317 42 H 11.923899 12.919674 12.745667 11.534794 10.415947 43 H 11.065117 12.224342 12.325167 11.275107 10.012324 44 H 7.095363 8.254095 8.567408 7.791193 6.554822 45 H 5.426151 6.526813 6.825768 6.107348 4.917485 46 H 6.440751 7.428330 7.307564 6.150640 4.920072 47 H 6.779486 7.936260 8.091763 7.127056 5.814710 48 H 7.831980 8.935015 8.935037 7.822234 6.540018 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627983 5.616685 6.436699 7.198457 7.208000 33 H 3.174156 3.707428 4.121302 4.109428 3.623702 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220647 37 H 8.340758 9.143977 10.514595 11.166466 10.527501 38 H 10.055776 10.629490 12.015082 12.850792 12.390357 39 H 8.144736 8.174152 9.455692 10.593224 10.578459 40 H 5.893494 6.117424 7.455300 8.467903 8.313840 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745624 3.996888 4.937641 4.995525 4.059895 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653433 4.731987 5.436512 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163173 0.000000 34 H 4.434974 5.040314 4.990437 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760481 8.544699 5.216189 5.207826 37 H 9.150415 8.403819 9.278499 5.631688 6.818149 38 H 11.044757 9.155411 10.910920 7.022425 8.942672 39 H 9.441222 7.423499 9.517794 5.019207 8.084084 40 H 7.126851 6.494737 7.597357 2.752230 5.630485 41 H 3.369651 5.280839 4.269610 3.172575 4.523807 42 H 3.390748 7.979713 4.876512 6.933496 6.066637 43 H 2.136503 7.996124 4.120422 6.556915 4.579108 44 H 2.813039 5.156231 2.674050 3.644859 2.556626 45 H 4.109387 4.602896 3.785355 2.558479 3.022901 46 H 4.246920 7.426668 6.270242 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749374 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312219 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302913 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804207 10.086098 7.324564 5.426007 42 H 11.096124 12.249517 13.922141 11.567804 9.485745 43 H 9.734638 11.177306 13.144229 11.543740 9.235796 44 H 6.030744 7.107317 9.061386 8.306308 6.113505 45 H 4.832543 5.528714 7.345101 6.678571 4.606655 46 H 5.807124 6.876370 8.453258 6.377333 4.041520 47 H 5.372219 6.965025 8.864983 7.545730 5.158391 48 H 6.703003 8.111956 9.924057 8.087244 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390634 6.054386 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824663 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695203210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 5.33D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2754 2737. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1332. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3119 1485. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000054 0.000000723 0.000000279 2 9 0.000000281 0.000001110 0.000000668 3 9 -0.000000458 0.000000358 -0.000000109 4 8 -0.000000178 -0.000000020 -0.000000186 5 7 0.000000763 -0.000000089 0.000000203 6 7 0.000000785 -0.000000588 0.000000290 7 7 0.000000885 -0.000000481 0.000000263 8 7 -0.000000281 0.000000067 -0.000000077 9 7 -0.000000437 -0.000002042 -0.000001160 10 6 0.000000922 -0.000000897 0.000000288 11 6 0.000000927 -0.000000022 0.000000584 12 6 0.000000474 0.000000093 0.000000372 13 6 0.000000078 0.000000364 0.000000149 14 6 -0.000000195 0.000000651 0.000000188 15 6 -0.000000597 0.000000799 -0.000000015 16 6 -0.000000030 0.000000426 0.000000070 17 6 -0.000000004 0.000000265 0.000000104 18 6 -0.000000118 -0.000000066 -0.000000078 19 6 -0.000000300 -0.000001753 -0.000000917 20 6 -0.000000201 -0.000000480 -0.000000276 21 6 -0.000000024 -0.000000635 -0.000000366 22 6 -0.000000072 -0.000001050 -0.000000544 23 6 -0.000000383 -0.000001259 -0.000000751 24 6 -0.000000487 -0.000001129 -0.000000809 25 6 -0.000000400 -0.000000759 -0.000000527 26 6 -0.000000003 0.000000518 0.000000270 27 6 -0.000000216 0.000000354 0.000000018 28 6 -0.000000235 0.000000511 0.000000110 29 6 -0.000000112 0.000000923 0.000000323 30 6 0.000000092 0.000001099 0.000000493 31 6 0.000000147 0.000000899 0.000000488 32 1 0.000001029 -0.000001115 0.000000110 33 1 0.000000943 0.000000167 0.000000675 34 1 -0.000000166 -0.000000157 -0.000000136 35 1 -0.000000049 0.000000930 0.000000383 36 1 0.000000044 0.000000258 0.000000145 37 1 0.000000120 -0.000000443 -0.000000131 38 1 0.000000027 -0.000001174 -0.000000500 39 1 -0.000000614 -0.000001338 -0.000000938 40 1 -0.000000527 -0.000000604 -0.000000587 41 1 -0.000000317 0.000000053 -0.000000177 42 1 -0.000000145 0.000001040 0.000000375 43 1 0.000000198 0.000001385 0.000000732 44 1 0.000000636 0.000000471 0.000000556 45 1 0.000000523 0.000000065 0.000000373 46 1 -0.000000801 0.000000541 -0.000000245 47 1 -0.000000795 0.000001029 -0.000000014 48 1 -0.000000678 0.000001000 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000606 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 0.000000028 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= -5.00D-12 DEPred=-1.38D-11 R= 3.63D-01 Trust test= 3.63D-01 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 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 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.38078008D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 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0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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=-5.845328D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979390 6.699118 2 9 0 -1.993586 10.817059 2.790058 3 9 0 2.391080 9.345645 -0.041699 4 8 0 1.083796 8.428311 4.480285 5 7 0 1.110954 11.214349 5.090828 6 7 0 2.125216 10.941052 5.939609 7 7 0 2.681778 12.650527 4.565855 8 7 0 -0.489283 7.380109 6.492278 9 7 0 3.766233 4.199925 11.972469 10 6 0 3.039713 11.827073 5.584908 11 6 0 1.460312 12.231184 4.281564 12 6 0 -0.109732 10.439016 5.114066 13 6 0 -0.053226 9.196319 4.182439 14 6 0 -1.352498 8.344419 4.379584 15 6 0 -1.369605 7.119274 3.455853 16 6 0 -1.475248 7.895612 5.810158 17 6 0 -2.183636 7.277656 8.054229 18 6 0 -0.864002 7.030442 7.772138 19 6 0 2.981162 4.681983 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110540 6.363055 10.063674 22 6 0 0.820057 5.787226 10.912890 23 6 0 2.016352 5.273841 10.389999 24 6 0 2.265935 5.345790 9.012363 25 6 0 1.325524 5.921025 8.171987 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188209 9.284996 1.974456 28 6 0 1.302799 9.709725 0.659452 29 6 0 0.338854 10.493382 0.044094 30 6 0 -0.779689 10.860659 0.785681 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997088 11.884013 6.085694 33 1 0 0.802712 12.631583 3.522668 34 1 0 0.898809 7.980883 5.329979 35 1 0 -2.210899 8.979280 4.143884 36 1 0 -2.733831 7.070000 8.960797 37 1 0 -1.020625 6.776491 10.485654 38 1 0 0.630891 5.739995 11.979864 39 1 0 3.190903 4.948760 8.607953 40 1 0 1.514033 5.969868 7.105427 41 1 0 1.960922 8.672307 2.421531 42 1 0 0.461934 10.806429 -0.986570 43 1 0 -1.566283 11.471868 0.357105 44 1 0 -0.941653 11.087916 4.835976 45 1 0 -0.251920 10.115137 6.146431 46 1 0 -0.489821 6.497031 3.635495 47 1 0 -2.264910 6.519239 3.637492 48 1 0 -1.371360 7.427247 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927238 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795710 0.000000 5 N 5.446907 3.884527 5.610135 2.852281 0.000000 6 N 5.938299 5.186480 6.196132 3.086754 1.350499 7 N 7.632939 5.326733 5.677703 4.515305 2.192189 8 N 2.556056 5.270861 7.406259 2.760692 4.384771 9 N 9.349247 12.699553 13.141907 9.011522 10.178882 10 C 7.218612 5.845119 6.183601 4.073989 2.083184 11 C 6.596201 4.019173 5.280461 3.826630 1.345701 12 C 4.088691 3.015433 5.833647 2.422627 1.446290 13 C 4.036800 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848502 15 C 3.715556 3.808706 5.597531 2.963480 5.059244 16 C 1.737249 4.233737 7.162075 2.932752 4.268477 17 C 1.714649 6.346258 9.526209 4.977268 5.927362 18 C 2.543235 6.358895 8.775636 4.072377 5.347425 19 C 8.188894 11.583014 12.242485 7.976889 9.179140 20 C 3.982879 7.642661 9.472171 4.749097 6.060094 21 C 4.699298 8.734386 10.829244 6.071734 7.053815 22 C 6.073852 9.959729 11.624693 6.958685 7.964590 23 C 6.764698 10.225750 11.204478 6.763509 8.011903 24 C 6.297186 9.316404 9.899017 5.607060 7.152091 25 C 4.981851 7.997049 8.962593 4.469181 6.128529 26 C 5.267916 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035932 4.683780 29 C 7.843983 3.617370 2.352932 4.949672 5.156109 30 C 6.931674 2.343710 3.610207 4.799895 4.715286 31 C 5.611304 1.354449 4.068829 3.688062 3.682867 32 H 8.006222 6.920100 6.824040 4.796507 3.125377 33 H 6.777311 3.412990 5.101472 4.320131 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249231 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257164 10.606046 6.041049 6.850888 37 H 4.423487 8.746144 11.360698 6.574310 7.303586 38 H 6.770154 10.822060 12.673475 7.979715 8.812368 39 H 7.122451 9.755191 9.735954 5.795241 7.480238 40 H 4.926379 7.377062 7.952766 3.622211 5.632554 41 H 6.561039 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994052 6.125553 43 H 7.374026 2.555508 4.510054 5.769469 5.444451 44 H 4.150912 2.316400 6.159086 3.361913 2.072228 45 H 3.497175 3.845950 6.772778 2.721316 2.044502 46 H 4.208565 4.651743 5.471375 2.630549 5.189756 47 H 3.463580 4.388965 6.572919 3.945718 5.962609 48 H 4.611340 3.467618 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452120 6.445467 0.000000 9 N 9.194081 11.289227 7.632528 0.000000 10 C 1.321798 1.358184 5.749141 9.975076 0.000000 11 C 2.203554 1.322365 5.676364 11.356426 2.087228 12 C 2.434862 3.603310 3.376454 10.049232 3.473816 13 C 3.298083 4.422534 2.970542 10.011833 4.295819 14 C 4.612015 5.903614 2.477601 10.051375 5.733516 15 C 5.743588 6.945543 3.172203 10.364950 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038071 8.044175 2.306734 7.760540 7.353783 18 C 5.252282 7.378223 1.378668 6.862484 6.559774 19 C 8.260731 10.412961 6.486680 1.163207 9.126257 20 C 5.642884 7.882520 2.462903 5.393134 6.868959 21 C 6.554737 8.806553 3.732655 4.832391 7.735563 22 C 7.280034 9.531829 4.877854 3.510297 8.354281 23 C 7.206601 9.422258 5.089872 2.592218 8.190299 24 C 6.385028 8.561749 4.252118 3.510859 7.372463 25 C 5.551909 7.754342 2.871215 4.833520 6.671793 26 C 4.023904 4.382673 4.427093 11.345555 4.659748 27 C 4.398062 4.502544 5.182016 11.509319 4.788067 28 C 5.483848 5.080343 6.531503 12.822276 5.635614 29 C 6.176455 5.530722 7.208145 13.915483 6.306662 30 C 5.916748 5.429097 6.690576 13.790396 6.209217 31 C 4.909437 4.874146 5.366030 12.572105 5.435010 32 H 2.101052 2.151162 6.370086 9.682593 1.081941 33 H 3.232416 2.149299 6.169750 12.299368 3.147101 34 H 3.261644 5.056524 1.907529 8.163359 4.409266 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908181 8.932336 3.350784 7.717404 8.207325 37 H 6.921446 9.124479 4.073541 5.635896 8.124779 38 H 8.109790 10.340654 5.835955 3.493170 9.151525 39 H 6.645548 8.712921 4.891964 3.494528 7.514841 40 H 5.142504 7.241841 2.525471 5.647407 6.240715 41 H 4.189400 4.576461 4.923847 10.699616 4.596008 42 H 7.124366 6.257621 8.281162 14.916467 7.132390 43 H 6.713664 6.094984 7.452701 14.704882 6.976481 44 H 3.262708 3.955246 4.086051 10.978986 4.118073 45 H 2.525013 4.187244 2.767008 9.223774 3.752450 46 H 5.647715 6.984993 2.990157 9.638248 6.683350 47 H 6.642694 7.932483 3.470411 10.546362 7.752713 48 H 6.086790 6.954804 4.179245 11.326961 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901004 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969526 2.522589 1.504339 2.481252 17 C 7.214485 4.789555 4.817746 3.915583 4.672557 18 C 6.680888 4.387784 4.270167 3.670775 4.346705 19 C 10.393948 8.972061 8.928115 8.919971 9.263382 20 C 7.399994 5.369003 5.282847 4.933550 5.478300 21 C 8.386615 6.411870 6.528369 6.146311 6.769077 22 C 9.268711 7.491997 7.594966 7.344612 7.885200 23 C 9.275062 7.683406 7.629075 7.543387 7.934274 24 C 8.392743 6.839698 6.597973 6.599051 6.872932 25 C 7.414288 5.641195 5.342752 5.237076 5.562503 26 C 3.319163 2.518453 1.525002 2.538019 2.997949 27 C 3.751908 3.587975 2.534604 3.622778 3.664328 28 C 4.416136 4.729767 3.809702 4.770121 4.655324 29 C 4.715270 5.090069 4.354538 5.125933 5.093480 30 C 4.372315 4.400176 3.851719 4.424445 4.634197 31 C 3.676386 3.114031 2.564716 3.127938 3.614973 32 H 3.132196 4.460723 5.220261 6.637591 7.643310 33 H 1.081055 2.858750 3.601245 4.874322 5.925283 34 H 4.413560 2.665744 1.923670 2.470586 3.066011 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131659 5.747479 5.877039 4.951741 5.671680 37 H 8.625512 6.564890 6.820700 6.312894 7.046800 38 H 10.103826 8.352754 8.556520 8.275332 8.863586 39 H 8.645593 7.296873 6.939115 7.074751 7.214811 40 H 6.868854 5.155135 4.627110 4.613644 4.791230 41 H 4.046719 3.828658 2.726203 3.862673 3.817610 42 H 5.547965 6.138368 5.438428 6.176509 6.056795 43 H 5.013802 5.081043 4.701132 5.099703 5.346587 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178950 46 H 6.091054 4.227280 2.788534 2.170420 1.092464 47 H 6.849702 4.710597 3.515007 2.171285 1.092981 48 H 5.882897 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327709 5.206822 4.270279 1.429010 2.800917 24 C 5.545463 4.944574 3.764667 2.452433 2.425319 25 C 4.161917 3.764109 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756189 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546681 30 C 5.875430 8.224401 7.967952 12.731051 9.097489 31 C 4.534315 6.862765 6.616150 11.491817 7.770046 32 H 6.777147 7.955816 7.073291 8.927409 7.172794 33 H 5.731591 7.623507 7.225560 11.306801 8.092717 34 H 2.423632 4.173432 3.158320 7.100100 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829014 2.741457 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187452 5.883540 4.634031 2.675956 3.408612 40 H 3.784443 4.035256 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753095 6.897771 42 H 7.643366 10.059191 9.629702 13.924448 10.616715 43 H 6.521784 8.787392 8.671919 13.627368 9.876297 44 H 3.380024 5.139821 5.009009 9.885451 6.130858 45 H 2.556541 3.927152 3.540186 8.132905 4.485793 46 H 2.766994 4.796207 4.187644 8.573817 5.083992 47 H 2.690436 4.482117 4.395358 9.435812 5.582032 48 H 3.436360 5.706862 5.403215 10.241550 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036470 9.077446 9.031274 7.922571 6.712397 27 C 8.698273 9.605496 9.359303 8.137013 7.052982 28 C 10.081524 10.988723 10.717731 9.473261 8.413854 29 C 10.846822 11.853700 11.708772 10.518612 9.377772 30 C 10.332345 11.439374 11.457456 10.361848 9.131781 31 C 8.978978 10.110006 10.189889 9.146956 7.885057 32 H 7.948454 8.400367 8.132941 7.369575 6.859089 33 H 9.105671 10.072781 10.137530 9.239078 8.180531 34 H 5.103334 5.998936 5.846433 4.729979 3.535832 35 H 6.804414 8.074364 8.403206 7.546283 6.171290 36 H 2.932194 4.252798 5.275703 5.288972 4.291938 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247785 9.040379 8.663090 7.389034 6.406327 42 H 11.923892 12.919667 12.745668 11.534802 10.415955 43 H 11.065109 12.224335 12.325168 11.275115 10.012331 44 H 7.095343 8.254079 8.567405 7.791203 6.554832 45 H 5.426132 6.526797 6.825765 6.107359 4.917498 46 H 6.440752 7.428330 7.307559 6.150631 4.920063 47 H 6.779493 7.936264 8.091759 7.127046 5.814699 48 H 7.831981 8.935014 8.935033 7.822227 6.540012 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627972 5.616669 6.436678 7.198434 7.207981 33 H 3.174171 3.707454 4.121328 4.109446 3.623709 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600774 10.033371 9.220645 37 H 8.340742 9.143962 10.514581 11.166452 10.527486 38 H 10.055765 10.629480 12.015072 12.850781 12.390346 39 H 8.144751 8.174168 9.455707 10.593238 10.578473 40 H 5.893512 6.117442 7.455316 8.467919 8.313855 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996891 4.937644 4.995529 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324187 3.653435 4.731990 5.436514 5.219839 47 H 4.007345 4.726429 5.637063 5.957006 5.402466 48 H 2.666408 3.192195 3.926364 4.232195 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472042 0.000000 33 H 3.117169 4.163172 0.000000 34 H 4.434974 5.040323 4.990453 0.000000 35 H 2.835357 7.123707 4.775676 3.474753 0.000000 36 H 7.860922 8.760492 8.544683 5.216189 5.207827 37 H 9.150399 8.403801 9.278461 5.631676 6.818143 38 H 11.044746 9.155407 10.910897 7.022416 8.942668 39 H 9.441236 7.423574 9.517844 5.019221 8.084088 40 H 7.126866 6.494807 7.597406 2.752253 5.630490 41 H 3.369651 5.280825 4.269640 3.172574 4.523807 42 H 3.390748 7.979688 4.876530 6.933496 6.066636 43 H 2.136503 7.996105 4.120421 6.556915 4.579107 44 H 2.813042 5.156232 2.674041 3.644859 2.556623 45 H 4.109389 4.602899 3.785351 2.558478 3.022906 46 H 4.246922 7.426669 6.270256 2.646014 3.063027 47 H 4.426128 8.601577 6.839901 3.874279 2.512201 48 H 3.062287 7.887488 5.749384 3.741838 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312230 0.000000 38 H 4.712221 2.456521 0.000000 39 H 6.302907 4.960175 4.306913 0.000000 40 H 4.764141 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804194 10.086088 7.324581 5.426027 42 H 11.096123 12.249502 13.922130 11.567819 9.485760 43 H 9.734635 11.177290 13.144218 11.543754 9.235810 44 H 6.030730 7.107284 9.061362 8.306327 6.113527 45 H 4.832536 5.528682 7.345078 6.678591 4.606682 46 H 5.807127 6.876375 8.453260 6.377321 4.041505 47 H 5.372225 6.965038 8.864991 7.545713 5.158371 48 H 6.703007 8.111958 9.924058 8.087235 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538487 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494521 6.390637 6.054388 4.766712 4.410452 47 H 4.896113 6.870053 5.981434 4.905119 4.824665 48 H 3.557314 5.128276 4.538818 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693264294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000012 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 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2797 397. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1352 736. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000008 0.000000715 0.000000318 2 9 0.000000338 0.000001092 0.000000673 3 9 -0.000000429 0.000000344 -0.000000115 4 8 -0.000000138 -0.000000063 -0.000000044 5 7 0.000000713 -0.000000174 0.000000451 6 7 0.000000679 -0.000000531 0.000000087 7 7 0.000001131 -0.000000449 0.000000405 8 7 -0.000000187 0.000000048 -0.000000056 9 7 -0.000000444 -0.000002028 -0.000001172 10 6 0.000000931 -0.000000806 0.000000291 11 6 0.000000846 -0.000000234 0.000000455 12 6 0.000000513 0.000000234 0.000000389 13 6 0.000000015 0.000000311 0.000000162 14 6 -0.000000171 0.000000668 0.000000160 15 6 -0.000000653 0.000000815 -0.000000040 16 6 -0.000000133 0.000000440 0.000000159 17 6 -0.000000020 0.000000248 0.000000114 18 6 -0.000000107 -0.000000038 -0.000000172 19 6 -0.000000186 -0.000001825 -0.000000797 20 6 -0.000000201 -0.000000483 -0.000000348 21 6 -0.000000060 -0.000000653 -0.000000331 22 6 -0.000000251 -0.000000999 -0.000000461 23 6 -0.000000342 -0.000001268 -0.000000821 24 6 -0.000000422 -0.000001117 -0.000000895 25 6 -0.000000442 -0.000000688 -0.000000568 26 6 -0.000000039 0.000000538 0.000000191 27 6 -0.000000217 0.000000346 0.000000030 28 6 -0.000000256 0.000000542 0.000000068 29 6 -0.000000110 0.000000902 0.000000327 30 6 0.000000074 0.000001096 0.000000548 31 6 0.000000124 0.000000899 0.000000466 32 1 0.000001018 -0.000001117 0.000000119 33 1 0.000000905 0.000000210 0.000000600 34 1 -0.000000168 -0.000000119 -0.000000178 35 1 -0.000000026 0.000000934 0.000000385 36 1 0.000000002 0.000000277 0.000000118 37 1 0.000000130 -0.000000496 -0.000000124 38 1 0.000000017 -0.000001202 -0.000000481 39 1 -0.000000583 -0.000001317 -0.000000939 40 1 -0.000000493 -0.000000597 -0.000000547 41 1 -0.000000335 0.000000060 -0.000000176 42 1 -0.000000147 0.000001050 0.000000362 43 1 0.000000205 0.000001389 0.000000722 44 1 0.000000638 0.000000460 0.000000599 45 1 0.000000529 0.000000038 0.000000307 46 1 -0.000000784 0.000000536 -0.000000236 47 1 -0.000000777 0.000001033 -0.000000022 48 1 -0.000000678 0.000000981 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000037 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= 2.82D-11 DEPred=-5.85D-12 R=-4.82D+00 Trust test=-4.82D+00 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 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 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-2.84525738D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235425D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 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2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 -0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01324 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-1.239726D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979385 6.699119 2 9 0 -1.993587 10.817065 2.790059 3 9 0 2.391068 9.345634 -0.041706 4 8 0 1.083792 8.428313 4.480284 5 7 0 1.110963 11.214344 5.090829 6 7 0 2.125212 10.941049 5.939625 7 7 0 2.681808 12.650497 4.565853 8 7 0 -0.489285 7.380116 6.492280 9 7 0 3.766242 4.199942 11.972470 10 6 0 3.039722 11.827054 5.584923 11 6 0 1.460341 12.231162 4.281553 12 6 0 -0.109730 10.439022 5.114063 13 6 0 -0.053229 9.196322 4.182438 14 6 0 -1.352503 8.344425 4.379587 15 6 0 -1.369616 7.119281 3.455855 16 6 0 -1.475251 7.895617 5.810160 17 6 0 -2.183640 7.277649 8.054228 18 6 0 -0.864004 7.030442 7.772139 19 6 0 2.981169 4.681997 11.262305 20 6 0 0.123672 6.433773 8.681940 21 6 0 -0.110559 6.363018 10.063669 22 6 0 0.820041 5.787193 10.912886 23 6 0 2.016357 5.273851 10.389999 24 6 0 2.265958 5.345838 9.012369 25 6 0 1.325544 5.921069 8.171992 26 6 0 0.071670 9.646019 2.730610 27 6 0 1.188201 9.284992 1.974451 28 6 0 1.302790 9.709719 0.659447 29 6 0 0.338847 10.493378 0.044090 30 6 0 -0.779694 10.860659 0.785679 31 6 0 -0.892157 10.436135 2.099932 32 1 0 3.997092 11.883992 6.085720 33 1 0 0.802755 12.631556 3.522642 34 1 0 0.898805 7.980888 5.329980 35 1 0 -2.210903 8.979290 4.143890 36 1 0 -2.733836 7.069990 8.960795 37 1 0 -1.020661 6.776419 10.485647 38 1 0 0.630860 5.739930 11.979855 39 1 0 3.190942 4.948842 8.607963 40 1 0 1.514067 5.969941 7.105437 41 1 0 1.960914 8.672301 2.421526 42 1 0 0.461925 10.806423 -0.986574 43 1 0 -1.566287 11.471870 0.357104 44 1 0 -0.941645 11.087927 4.835970 45 1 0 -0.251924 10.115145 6.146427 46 1 0 -0.489833 6.497035 3.635494 47 1 0 -2.264922 6.519248 3.637497 48 1 0 -1.371374 7.427254 2.407453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927245 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639108 4.246559 4.795711 0.000000 5 N 5.446916 3.884534 5.610139 2.852275 0.000000 6 N 5.938297 5.186487 6.196156 3.086758 1.350499 7 N 7.632949 5.326748 5.677697 4.515287 2.192189 8 N 2.556056 5.270862 7.406259 2.760691 4.384764 9 N 9.349248 12.699552 13.141906 9.011521 10.178867 10 C 7.218614 5.845130 6.183620 4.073983 2.083184 11 C 6.596216 4.019185 5.280444 3.826610 1.345701 12 C 4.088703 3.015432 5.833647 2.422627 1.446290 13 C 4.036804 2.886263 4.882651 1.404054 2.500585 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715549 3.808704 5.597529 2.963482 5.059244 16 C 1.737248 4.233738 7.162074 2.932752 4.268475 17 C 1.714648 6.346263 9.526209 4.977269 5.927369 18 C 2.543235 6.358898 8.775636 4.072378 5.347424 19 C 8.188896 11.583014 12.242484 7.976887 9.179126 20 C 3.982879 7.642663 9.472170 4.749098 6.060089 21 C 4.699297 8.734400 10.829254 6.071747 7.053837 22 C 6.073851 9.959740 11.624703 6.958695 7.964606 23 C 6.764700 10.225750 11.204477 6.763508 8.011892 24 C 6.297188 9.316393 9.899004 5.607045 7.152052 25 C 4.981853 7.997038 8.962580 4.469164 6.128489 26 C 5.267919 2.374904 3.627062 2.359780 3.018345 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595379 4.078214 1.344813 4.035933 4.683785 29 C 7.843985 3.617370 2.352932 4.949672 5.156115 30 C 6.931677 2.343710 3.610208 4.799896 4.715293 31 C 5.611309 1.354449 4.068829 3.688062 3.682874 32 H 8.006219 6.920112 6.824069 4.796505 3.125377 33 H 6.777334 3.413003 5.101431 4.320106 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249222 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257170 10.606046 6.041051 6.850896 37 H 4.423485 8.746169 11.360718 6.574333 7.303633 38 H 6.770152 10.822078 12.673491 7.979732 8.812400 39 H 7.122454 9.755172 9.735931 5.795216 7.480178 40 H 4.926383 7.377041 7.952741 3.622175 5.632486 41 H 6.561039 4.513746 2.589579 2.251080 3.782800 42 H 8.877449 4.504732 2.597744 5.994053 6.125560 43 H 7.374030 2.555509 4.510054 5.769469 5.444459 44 H 4.150932 2.316398 6.159082 3.361913 2.072229 45 H 3.497184 3.845945 6.772780 2.721318 2.044502 46 H 4.208558 4.651741 5.471371 2.630551 5.189754 47 H 3.463568 4.388964 6.572917 3.945720 5.962608 48 H 4.611334 3.467615 4.882062 3.365500 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452107 6.445453 0.000000 9 N 9.194058 11.289192 7.632529 0.000000 10 C 1.321798 1.358184 5.749126 9.975041 0.000000 11 C 2.203554 1.322366 5.676354 11.356402 2.087228 12 C 2.434862 3.603310 3.376455 10.049230 3.473816 13 C 3.298088 4.422529 2.970542 10.011832 4.295820 14 C 4.612014 5.903611 2.477602 10.051377 5.733514 15 C 5.743591 6.945537 3.172207 10.364956 6.792519 16 C 4.717493 6.437260 1.305051 8.894117 5.990986 17 C 6.038066 8.044181 2.306733 7.760541 7.353779 18 C 5.252272 7.378216 1.378668 6.862485 6.559762 19 C 8.260709 10.412929 6.486681 1.163207 9.126223 20 C 5.642870 7.882506 2.462903 5.393135 6.868941 21 C 6.554752 8.806571 3.732659 4.832391 7.735576 22 C 7.280043 9.531839 4.877857 3.510297 8.354287 23 C 7.206581 9.422230 5.089873 2.592218 8.190270 24 C 6.384978 8.561687 4.252116 3.510859 7.372399 25 C 5.551858 7.754283 2.871211 4.833520 6.671732 26 C 4.023918 4.382673 4.427092 11.345554 4.659759 27 C 4.398081 4.502538 5.182016 11.509318 4.788081 28 C 5.483870 5.080342 6.531502 12.822275 5.635633 29 C 6.176475 5.530729 7.208145 13.915481 6.306683 30 C 5.916765 5.429110 6.690577 13.790395 6.209235 31 C 4.909450 4.874155 5.366030 12.572104 5.435024 32 H 2.101052 2.151162 6.370068 9.682549 1.081941 33 H 3.232416 2.149299 6.169744 12.299348 3.147101 34 H 3.261640 5.056505 1.907528 8.163359 4.409254 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908177 8.932345 3.350784 7.717408 8.207323 37 H 6.921486 9.124529 4.073547 5.635895 8.124822 38 H 8.109815 10.340685 5.835959 3.493171 9.151550 39 H 6.645476 8.712828 4.891960 3.494529 7.514749 40 H 5.142424 7.241749 2.525465 5.647407 6.240622 41 H 4.189419 4.576447 4.923846 10.699614 4.596018 42 H 7.124387 6.257630 8.281162 14.916466 7.132412 43 H 6.713679 6.095001 7.452702 14.704881 6.976501 44 H 3.262705 3.955250 4.086056 10.978988 4.118073 45 H 2.525007 4.187244 2.767008 9.223776 3.752447 46 H 5.647719 6.984981 2.990161 9.638257 6.683348 47 H 6.642695 7.932478 3.470414 10.546369 7.752711 48 H 6.086798 6.954800 4.179249 11.326968 6.993735 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392782 1.554162 0.000000 14 C 4.798794 2.543870 1.566112 0.000000 15 C 5.900996 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214496 4.789566 4.817749 3.915583 4.672552 18 C 6.680887 4.387791 4.270169 3.670776 4.346705 19 C 10.393927 8.972061 8.928114 8.919973 9.263387 20 C 7.399987 5.369007 5.282848 4.933551 5.478302 21 C 8.386639 6.411896 6.528383 6.146316 6.769074 22 C 9.268727 7.492018 7.594978 7.344616 7.885199 23 C 9.275044 7.683407 7.629075 7.543388 7.934279 24 C 8.392694 6.839678 6.597961 6.599049 6.872942 25 C 7.414240 5.641174 5.342738 5.237073 5.562513 26 C 3.319155 2.518453 1.525002 2.538018 2.997947 27 C 3.751892 3.587976 2.534604 3.622778 3.664326 28 C 4.416124 4.729767 3.809702 4.770120 4.655322 29 C 4.715266 5.090069 4.354538 5.125933 5.093478 30 C 4.372319 4.400175 3.851719 4.424445 4.634194 31 C 3.676389 3.114031 2.564716 3.127938 3.614971 32 H 3.132196 4.460722 5.220264 6.637589 7.643312 33 H 1.081055 2.858751 3.601232 4.874319 5.925271 34 H 4.413542 2.665743 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131674 5.747491 5.877043 4.951740 5.671674 37 H 8.625565 6.564935 6.820725 6.312902 7.046793 38 H 10.103860 8.352786 8.556538 8.275337 8.863582 39 H 8.645518 7.296838 6.939093 7.074747 7.214826 40 H 6.868776 5.155091 4.627081 4.613638 4.791248 41 H 4.046698 3.828658 2.726203 3.862672 3.817609 42 H 5.547962 6.138367 5.438428 6.176509 6.056793 43 H 5.013811 5.081042 4.701132 5.099704 5.346584 44 H 2.717334 1.091099 2.189647 2.811386 4.223509 45 H 3.299566 1.091280 2.177376 2.732846 4.178949 46 H 6.091040 4.227280 2.788534 2.170420 1.092464 47 H 6.849697 4.710597 3.515007 2.171285 1.092981 48 H 5.882890 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699282 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028543 2.502848 3.717706 1.403228 22 C 5.979266 4.406300 3.774383 2.452352 2.424895 23 C 6.327709 5.206823 4.270279 1.429011 2.800918 24 C 5.545462 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764113 2.486908 3.718390 1.402643 26 C 3.865294 6.247920 5.756191 10.290604 6.763102 27 C 4.872063 7.236188 6.550398 10.519816 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992561 8.553450 12.907454 9.546682 30 C 5.875431 8.224404 7.967954 12.731051 9.097490 31 C 4.534316 6.862769 6.616152 11.491817 7.770048 32 H 6.777138 7.955807 7.073274 8.927367 7.172770 33 H 5.731594 7.623526 7.225565 11.306784 8.092714 34 H 2.423631 4.173433 3.158320 7.100099 3.772271 35 H 2.119431 4.264630 4.333167 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607628 2.940729 37 H 4.829020 2.741451 2.729871 4.583060 2.163392 38 H 6.866427 5.069175 4.648109 2.675454 3.408065 39 H 6.187450 5.883545 4.634032 2.675957 3.408612 40 H 3.784440 4.035262 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924448 10.616716 43 H 6.521786 8.787396 8.671921 13.627368 9.876298 44 H 3.380033 5.139839 5.009022 9.885454 6.130867 45 H 2.556542 3.927163 3.540193 8.132908 4.485799 46 H 2.766994 4.796202 4.187644 8.573825 5.083995 47 H 2.690435 4.482108 4.395356 9.435818 5.582033 48 H 3.436360 5.706857 5.403216 10.241556 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036483 9.077457 9.031274 7.922559 6.712384 27 C 8.698285 9.605506 9.359302 8.137000 7.052968 28 C 10.081536 10.988733 10.717731 9.473249 8.413841 29 C 10.846834 11.853710 11.708772 10.518600 9.377760 30 C 10.332358 11.439385 11.457456 10.361837 9.131769 31 C 8.978992 10.110017 10.189890 9.146944 7.885045 32 H 7.948461 8.400366 8.132903 7.369502 6.859020 33 H 9.105699 10.072800 10.137517 9.239034 8.180489 34 H 5.103346 5.998945 5.846432 4.729966 3.535816 35 H 6.804419 8.074367 8.403207 7.546279 6.171287 36 H 2.932188 4.252795 5.275706 5.288979 4.291945 37 H 1.085012 2.132904 3.389739 3.875431 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247796 9.040389 8.663089 7.389020 6.406312 42 H 11.923904 12.919678 12.745668 11.534790 10.415943 43 H 11.065122 12.224346 12.325168 11.275104 10.012320 44 H 7.095373 8.254104 8.567409 7.791188 6.554816 45 H 5.426161 6.526821 6.825769 6.107342 4.917478 46 H 6.440749 7.428330 7.307565 6.150644 4.920076 47 H 6.779482 7.936257 8.091764 7.127061 5.814715 48 H 7.831980 8.935015 8.935038 7.822236 6.540021 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627986 5.616689 6.436704 7.198462 7.208005 33 H 3.174151 3.707419 4.121293 4.109421 3.623699 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302190 8.312497 9.600775 10.033373 9.220649 37 H 8.340766 9.143985 10.514603 11.166474 10.527510 38 H 10.055782 10.629497 12.015089 12.850799 12.390364 39 H 8.144729 8.174145 9.455684 10.593217 10.578453 40 H 5.893485 6.117414 7.455291 8.467895 8.313832 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995524 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324184 3.653431 4.731985 5.436510 5.219835 47 H 4.007344 4.726428 5.637061 5.957004 5.402464 48 H 2.666407 3.192195 3.926363 4.232193 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472059 0.000000 33 H 3.117163 4.163172 0.000000 34 H 4.434974 5.040312 4.990432 0.000000 35 H 2.835358 7.123707 4.775682 3.474752 0.000000 36 H 7.860926 8.760483 8.544706 5.216190 5.207826 37 H 9.150424 8.403839 9.278519 5.631696 6.818152 38 H 11.044764 9.155427 10.910935 7.022431 8.942674 39 H 9.441216 7.423469 9.517774 5.019200 8.084082 40 H 7.126842 6.494708 7.597335 2.752217 5.630483 41 H 3.369651 5.280843 4.269601 3.172575 4.523807 42 H 3.390748 7.979718 4.876506 6.933496 6.066637 43 H 2.136503 7.996128 4.120421 6.556915 4.579108 44 H 2.813039 5.156231 2.674052 3.644859 2.556627 45 H 4.109387 4.602895 3.785357 2.558479 3.022899 46 H 4.246919 7.426668 6.270236 2.646019 3.063027 47 H 4.426127 8.601575 6.839894 3.874282 2.512202 48 H 3.062284 7.887496 5.749369 3.741843 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312213 0.000000 38 H 4.712215 2.456519 0.000000 39 H 6.302916 4.960174 4.306913 0.000000 40 H 4.764152 4.301287 4.959124 2.472274 0.000000 41 H 8.207930 8.804215 10.086105 7.324556 5.425997 42 H 11.096124 12.249525 13.922148 11.567797 9.485737 43 H 9.734639 11.177314 13.144236 11.543734 9.235789 44 H 6.030750 7.107334 9.061398 8.306297 6.113492 45 H 4.832548 5.528731 7.345113 6.678560 4.606640 46 H 5.807121 6.876368 8.453256 6.377339 4.041528 47 H 5.372215 6.965018 8.864978 7.545737 5.158401 48 H 6.703001 8.111954 9.924056 8.087248 5.702682 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538483 0.000000 45 H 4.566546 7.201886 6.089706 1.771813 0.000000 46 H 3.494518 6.390632 6.054384 4.766714 4.410454 47 H 4.896112 6.870051 5.981432 4.905123 4.824662 48 H 3.557314 5.128274 4.538815 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1694969039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000020 -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 2928. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1352 736. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000035 0.000000711 0.000000302 2 9 0.000000277 0.000001110 0.000000673 3 9 -0.000000459 0.000000359 -0.000000107 4 8 -0.000000156 -0.000000028 -0.000000188 5 7 0.000000649 -0.000000205 0.000000248 6 7 0.000000818 -0.000000580 0.000000286 7 7 0.000000980 -0.000000566 0.000000417 8 7 -0.000000261 0.000000088 -0.000000157 9 7 -0.000000440 -0.000002038 -0.000001162 10 6 0.000000934 -0.000000763 0.000000162 11 6 0.000000987 0.000000031 0.000000570 12 6 0.000000461 0.000000105 0.000000371 13 6 0.000000059 0.000000354 0.000000156 14 6 -0.000000198 0.000000662 0.000000200 15 6 -0.000000599 0.000000795 -0.000000013 16 6 -0.000000010 0.000000411 0.000000077 17 6 -0.000000070 0.000000276 0.000000105 18 6 -0.000000168 -0.000000047 -0.000000079 19 6 -0.000000406 -0.000001692 -0.000001010 20 6 -0.000000176 -0.000000494 -0.000000248 21 6 -0.000000030 -0.000000641 -0.000000323 22 6 0.000000024 -0.000001096 -0.000000566 23 6 -0.000000358 -0.000001273 -0.000000727 24 6 -0.000000481 -0.000001147 -0.000000700 25 6 -0.000000359 -0.000000774 -0.000000541 26 6 -0.000000017 0.000000531 0.000000264 27 6 -0.000000202 0.000000352 0.000000006 28 6 -0.000000236 0.000000514 0.000000109 29 6 -0.000000118 0.000000925 0.000000332 30 6 0.000000106 0.000001094 0.000000484 31 6 0.000000146 0.000000900 0.000000484 32 1 0.000000992 -0.000001131 0.000000101 33 1 0.000000892 0.000000182 0.000000635 34 1 -0.000000169 -0.000000160 -0.000000131 35 1 -0.000000047 0.000000929 0.000000381 36 1 0.000000055 0.000000261 0.000000140 37 1 0.000000119 -0.000000433 -0.000000133 38 1 0.000000027 -0.000001164 -0.000000512 39 1 -0.000000631 -0.000001337 -0.000000939 40 1 -0.000000534 -0.000000605 -0.000000599 41 1 -0.000000314 0.000000052 -0.000000175 42 1 -0.000000145 0.000001040 0.000000376 43 1 0.000000198 0.000001383 0.000000735 44 1 0.000000636 0.000000474 0.000000550 45 1 0.000000529 0.000000062 0.000000375 46 1 -0.000000799 0.000000539 -0.000000245 47 1 -0.000000792 0.000001031 -0.000000015 48 1 -0.000000677 0.000001002 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002038 RMS 0.000000606 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 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= -3.18D-11 DEPred=-1.24D-11 R= 2.57D+00 Trust test= 2.57D+00 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 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 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-2.19898386D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85603 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 -0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 -0.00000 0.00000 0.00000 0.00000 2.14388 A41 2.15706 0.00000 0.00000 -0.00000 -0.00000 2.15705 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 0.00000 -0.00000 -0.00000 2.24930 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11524 0.00000 0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09904 -0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.11967 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11911 0.00000 0.00000 0.00000 0.00000 2.11911 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08132 A81 2.08307 0.00000 0.00000 0.00000 0.00000 2.08307 A82 2.05228 -0.00000 0.00000 -0.00000 -0.00000 2.05228 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14198 0.00000 0.00000 0.00000 0.00000 3.14198 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11675 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11245 -0.00000 0.00000 0.00000 0.00000 -3.11245 D5 1.28153 -0.00000 0.00000 -0.00000 -0.00000 1.28153 D6 -0.82131 0.00000 0.00000 0.00000 0.00000 -0.82131 D7 -2.92051 -0.00000 0.00000 0.00000 0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11641 -0.00000 0.00000 0.00000 0.00000 3.11642 D10 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D11 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D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000022 0.000004 NO Predicted change in Energy=-9.734142D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965471 7.979388 6.699118 2 9 0 -1.993586 10.817060 2.790059 3 9 0 2.391078 9.345644 -0.041700 4 8 0 1.083795 8.428311 4.480285 5 7 0 1.110955 11.214348 5.090828 6 7 0 2.125217 10.941051 5.939610 7 7 0 2.681782 12.650524 4.565855 8 7 0 -0.489284 7.380110 6.492278 9 7 0 3.766234 4.199928 11.972470 10 6 0 3.039715 11.827069 5.584909 11 6 0 1.460315 12.231181 4.281564 12 6 0 -0.109731 10.439017 5.114066 13 6 0 -0.053227 9.196319 4.182439 14 6 0 -1.352499 8.344419 4.379584 15 6 0 -1.369607 7.119276 3.455853 16 6 0 -1.475248 7.895612 5.810158 17 6 0 -2.183637 7.277654 8.054228 18 6 0 -0.864003 7.030442 7.772138 19 6 0 2.981163 4.681986 11.262305 20 6 0 0.123673 6.433771 8.681939 21 6 0 -0.110543 6.363050 10.063673 22 6 0 0.820055 5.787223 10.912890 23 6 0 2.016353 5.273843 10.389999 24 6 0 2.265938 5.345796 9.012364 25 6 0 1.325527 5.921031 8.171987 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188208 9.284995 1.974455 28 6 0 1.302798 9.709724 0.659451 29 6 0 0.338854 10.493382 0.044094 30 6 0 -0.779689 10.860659 0.785681 31 6 0 -0.892153 10.436134 2.099933 32 1 0 3.997090 11.884009 6.085696 33 1 0 0.802717 12.631581 3.522666 34 1 0 0.898809 7.980883 5.329979 35 1 0 -2.210900 8.979282 4.143885 36 1 0 -2.733832 7.069997 8.960796 37 1 0 -1.020630 6.776482 10.485653 38 1 0 0.630887 5.739987 11.979863 39 1 0 3.190909 4.948771 8.607955 40 1 0 1.514037 5.969878 7.105428 41 1 0 1.960921 8.672306 2.421530 42 1 0 0.461933 10.806428 -0.986570 43 1 0 -1.566283 11.471868 0.357106 44 1 0 -0.941652 11.087917 4.835976 45 1 0 -0.251920 10.115138 6.146430 46 1 0 -0.489823 6.497031 3.635494 47 1 0 -2.264912 6.519240 3.637492 48 1 0 -1.371362 7.427248 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927239 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795710 0.000000 5 N 5.446909 3.884528 5.610136 2.852281 0.000000 6 N 5.938300 5.186481 6.196134 3.086754 1.350499 7 N 7.632941 5.326735 5.677703 4.515303 2.192189 8 N 2.556056 5.270861 7.406259 2.760692 4.384770 9 N 9.349247 12.699552 13.141907 9.011522 10.178879 10 C 7.218613 5.845120 6.183602 4.073988 2.083184 11 C 6.596204 4.019174 5.280460 3.826628 1.345701 12 C 4.088694 3.015433 5.833647 2.422627 1.446290 13 C 4.036801 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848502 15 C 3.715554 3.808706 5.597530 2.963480 5.059244 16 C 1.737249 4.233737 7.162075 2.932752 4.268477 17 C 1.714649 6.346259 9.526209 4.977268 5.927364 18 C 2.543235 6.358896 8.775636 4.072377 5.347425 19 C 8.188894 11.583014 12.242485 7.976888 9.179137 20 C 3.982879 7.642661 9.472171 4.749097 6.060093 21 C 4.699298 8.734387 10.829245 6.071735 7.053817 22 C 6.073852 9.959730 11.624694 6.958686 7.964591 23 C 6.764699 10.225749 11.204478 6.763509 8.011901 24 C 6.297186 9.316402 9.899015 5.607058 7.152085 25 C 4.981851 7.997047 8.962591 4.469178 6.128523 26 C 5.267917 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595378 4.078214 1.344813 4.035932 4.683780 29 C 7.843984 3.617370 2.352932 4.949672 5.156109 30 C 6.931674 2.343710 3.610207 4.799895 4.715287 31 C 5.611305 1.354449 4.068829 3.688062 3.682868 32 H 8.006223 6.920101 6.824042 4.796507 3.125377 33 H 6.777314 3.412991 5.101469 4.320130 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249230 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257165 10.606046 6.041050 6.850890 37 H 4.423487 8.746147 11.360700 6.574313 7.303591 38 H 6.770154 10.822062 12.673477 7.979717 8.812372 39 H 7.122451 9.755189 9.735951 5.795238 7.480230 40 H 4.926380 7.377060 7.952763 3.622206 5.632545 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994052 6.125553 43 H 7.374027 2.555508 4.510054 5.769469 5.444452 44 H 4.150916 2.316399 6.159085 3.361913 2.072228 45 H 3.497177 3.845949 6.772778 2.721317 2.044502 46 H 4.208564 4.651743 5.471375 2.630549 5.189756 47 H 3.463577 4.388965 6.572918 3.945718 5.962609 48 H 4.611339 3.467618 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452118 6.445465 0.000000 9 N 9.194078 11.289222 7.632528 0.000000 10 C 1.321798 1.358184 5.749139 9.975071 0.000000 11 C 2.203554 1.322365 5.676362 11.356422 2.087228 12 C 2.434862 3.603310 3.376454 10.049231 3.473816 13 C 3.298083 4.422534 2.970542 10.011832 4.295819 14 C 4.612015 5.903614 2.477602 10.051376 5.733516 15 C 5.743588 6.945542 3.172204 10.364951 6.792520 16 C 4.717500 6.437264 1.305051 8.894117 5.990992 17 C 6.038071 8.044177 2.306734 7.760540 7.353783 18 C 5.252281 7.378222 1.378668 6.862484 6.559773 19 C 8.260727 10.412957 6.486681 1.163207 9.126252 20 C 5.642882 7.882518 2.462903 5.393134 6.868957 21 C 6.554739 8.806555 3.732656 4.832391 7.735564 22 C 7.280035 9.531830 4.877855 3.510297 8.354282 23 C 7.206598 9.422254 5.089872 2.592218 8.190295 24 C 6.385020 8.561741 4.252118 3.510859 7.372454 25 C 5.551902 7.754334 2.871214 4.833520 6.671785 26 C 4.023905 4.382674 4.427092 11.345555 4.659749 27 C 4.398063 4.502543 5.182016 11.509319 4.788068 28 C 5.483850 5.080343 6.531503 12.822276 5.635616 29 C 6.176456 5.530723 7.208145 13.915482 6.306664 30 C 5.916750 5.429099 6.690576 13.790395 6.209218 31 C 4.909438 4.874147 5.366030 12.572104 5.435011 32 H 2.101052 2.151162 6.370083 9.682587 1.081941 33 H 3.232416 2.149299 6.169749 12.299365 3.147101 34 H 3.261643 5.056522 1.907529 8.163359 4.409265 35 H 5.086754 6.131428 3.322087 10.947835 6.144542 36 H 6.908182 8.932338 3.350784 7.717405 8.207326 37 H 6.921451 9.124485 4.073541 5.635896 8.124785 38 H 8.109793 10.340658 5.835955 3.493170 9.151528 39 H 6.645538 8.712908 4.891964 3.494528 7.514829 40 H 5.142493 7.241829 2.525471 5.647407 6.240702 41 H 4.189401 4.576460 4.923847 10.699615 4.596009 42 H 7.124368 6.257623 8.281162 14.916466 7.132392 43 H 6.713665 6.094986 7.452701 14.704882 6.976483 44 H 3.262708 3.955246 4.086051 10.978986 4.118073 45 H 2.525012 4.187244 2.767007 9.223774 3.752450 46 H 5.647716 6.984992 2.990158 9.638250 6.683350 47 H 6.642694 7.932482 3.470411 10.546364 7.752713 48 H 6.086791 6.954803 4.179246 11.326962 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901003 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969526 2.522589 1.504339 2.481252 17 C 7.214487 4.789557 4.817746 3.915583 4.672556 18 C 6.680888 4.387785 4.270167 3.670775 4.346705 19 C 10.393944 8.972061 8.928114 8.919971 9.263383 20 C 7.399993 5.369003 5.282847 4.933551 5.478301 21 C 8.386617 6.411873 6.528370 6.146312 6.769077 22 C 9.268712 7.491999 7.594968 7.344612 7.885200 23 C 9.275059 7.683406 7.629075 7.543387 7.934275 24 C 8.392736 6.839695 6.597971 6.599051 6.872934 25 C 7.414281 5.641192 5.342750 5.237075 5.562505 26 C 3.319162 2.518453 1.525002 2.538019 2.997949 27 C 3.751907 3.587976 2.534604 3.622778 3.664328 28 C 4.416136 4.729767 3.809702 4.770120 4.655323 29 C 4.715270 5.090069 4.354538 5.125933 5.093479 30 C 4.372316 4.400176 3.851719 4.424445 4.634196 31 C 3.676386 3.114031 2.564716 3.127938 3.614973 32 H 3.132195 4.460723 5.220261 6.637591 7.643310 33 H 1.081055 2.858750 3.601244 4.874322 5.925282 34 H 4.413558 2.665744 1.923670 2.470586 3.066011 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131661 5.747481 5.877039 4.951741 5.671679 37 H 8.625518 6.564895 6.820703 6.312895 7.046799 38 H 10.103829 8.352758 8.556522 8.275333 8.863586 39 H 8.645583 7.296868 6.939112 7.074751 7.214814 40 H 6.868844 5.155129 4.627106 4.613643 4.791233 41 H 4.046718 3.828658 2.726203 3.862673 3.817610 42 H 5.547966 6.138368 5.438428 6.176509 6.056795 43 H 5.013804 5.081043 4.701132 5.099703 5.346586 44 H 2.717328 1.091099 2.189647 2.811382 4.223506 45 H 3.299564 1.091280 2.177377 2.732849 4.178950 46 H 6.091053 4.227280 2.788534 2.170420 1.092464 47 H 6.849702 4.710597 3.515007 2.171285 1.092981 48 H 5.882896 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722665 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327709 5.206822 4.270279 1.429011 2.800917 24 C 5.545463 4.944574 3.764667 2.452433 2.425319 25 C 4.161917 3.764110 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756190 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546681 30 C 5.875430 8.224402 7.967952 12.731051 9.097489 31 C 4.534315 6.862766 6.616150 11.491817 7.770046 32 H 6.777147 7.955816 7.073289 8.927403 7.172791 33 H 5.731592 7.623510 7.225561 11.306799 8.092716 34 H 2.423632 4.173432 3.158320 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607625 2.940727 37 H 4.829015 2.741457 2.729870 4.583061 2.163391 38 H 6.866425 5.069179 4.648109 2.675454 3.408064 39 H 6.187452 5.883540 4.634031 2.675956 3.408612 40 H 3.784443 4.035256 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753094 6.897771 42 H 7.643366 10.059192 9.629702 13.924448 10.616715 43 H 6.521785 8.787392 8.671919 13.627367 9.876297 44 H 3.380025 5.139824 5.009011 9.885451 6.130859 45 H 2.556541 3.927154 3.540186 8.132905 4.485793 46 H 2.766994 4.796206 4.187644 8.573819 5.083994 47 H 2.690436 4.482115 4.395358 9.435813 5.582033 48 H 3.436360 5.706861 5.403216 10.241552 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036471 9.077448 9.031274 7.922570 6.712395 27 C 8.698274 9.605497 9.359303 8.137011 7.052980 28 C 10.081525 10.988724 10.717731 9.473260 8.413852 29 C 10.846823 11.853701 11.708772 10.518610 9.377770 30 C 10.332347 11.439375 11.457456 10.361847 9.131779 31 C 8.978980 10.110007 10.189889 9.146954 7.885056 32 H 7.948455 8.400366 8.132935 7.369565 6.859079 33 H 9.105674 10.072782 10.137528 9.239072 8.180526 34 H 5.103336 5.998937 5.846432 4.729977 3.535830 35 H 6.804415 8.074364 8.403206 7.546282 6.171290 36 H 2.932193 4.252798 5.275703 5.288972 4.291939 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247786 9.040381 8.663090 7.389032 6.406325 42 H 11.923893 12.919669 12.745668 11.534800 10.415953 43 H 11.065110 12.224336 12.325167 11.275113 10.012330 44 H 7.095346 8.254082 8.567405 7.791200 6.554830 45 H 5.426135 6.526800 6.825765 6.107356 4.917495 46 H 6.440753 7.428331 7.307561 6.150633 4.920065 47 H 6.779492 7.936264 8.091761 7.127048 5.814702 48 H 7.831981 8.935015 8.935034 7.822229 6.540014 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627973 5.616671 6.436680 7.198437 7.207983 33 H 3.174170 3.707451 4.121326 4.109444 3.623709 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106761 36 H 7.302188 8.312496 9.600775 10.033372 9.220646 37 H 8.340745 9.143965 10.514583 11.166454 10.527489 38 H 10.055767 10.629482 12.015074 12.850783 12.390348 39 H 8.144748 8.174165 9.455704 10.593236 10.578471 40 H 5.893508 6.117439 7.455313 8.467915 8.313852 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995528 4.059898 45 H 3.463033 4.490934 5.717381 6.142524 5.438013 46 H 3.324186 3.653434 4.731989 5.436514 5.219838 47 H 4.007345 4.726429 5.637062 5.957005 5.402465 48 H 2.666408 3.192195 3.926364 4.232195 3.842984 31 32 33 34 35 31 C 0.000000 32 H 6.472043 0.000000 33 H 3.117169 4.163172 0.000000 34 H 4.434974 5.040322 4.990451 0.000000 35 H 2.835357 7.123707 4.775677 3.474753 0.000000 36 H 7.860922 8.760492 8.544686 5.216189 5.207827 37 H 9.150402 8.403806 9.278467 5.631678 6.818144 38 H 11.044748 9.155410 10.910901 7.022418 8.942669 39 H 9.441233 7.423560 9.517835 5.019218 8.084087 40 H 7.126863 6.494794 7.597397 2.752248 5.630489 41 H 3.369651 5.280827 4.269637 3.172574 4.523807 42 H 3.390748 7.979691 4.876529 6.933496 6.066636 43 H 2.136503 7.996107 4.120421 6.556915 4.579107 44 H 2.813041 5.156232 2.674042 3.644859 2.556624 45 H 4.109389 4.602899 3.785351 2.558478 3.022905 46 H 4.246922 7.426668 6.270254 2.646015 3.063027 47 H 4.426128 8.601576 6.839901 3.874280 2.512201 48 H 3.062286 7.887489 5.749383 3.741839 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312228 0.000000 38 H 4.712221 2.456521 0.000000 39 H 6.302908 4.960175 4.306913 0.000000 40 H 4.764142 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804196 10.086090 7.324577 5.426023 42 H 11.096123 12.249505 13.922132 11.567816 9.485757 43 H 9.734636 11.177292 13.144220 11.543751 9.235807 44 H 6.030733 7.107290 9.061367 8.306323 6.113522 45 H 4.832538 5.528688 7.345082 6.678586 4.606676 46 H 5.807126 6.876374 8.453260 6.377324 4.041508 47 H 5.372224 6.965035 8.864990 7.545718 5.158376 48 H 6.703006 8.111958 9.924058 8.087238 5.702670 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995943 4.538487 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494521 6.390636 6.054387 4.766712 4.410453 47 H 4.896113 6.870053 5.981433 4.905119 4.824664 48 H 3.557314 5.128276 4.538817 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693322463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.55D-15 for 2234. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3508 3368. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3169. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2441 612. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000034 0.000000730 0.000000303 2 9 0.000000356 0.000001086 0.000000661 3 9 -0.000000412 0.000000339 -0.000000128 4 8 -0.000000153 -0.000000059 -0.000000024 5 7 0.000000871 -0.000000166 0.000000545 6 7 0.000000533 -0.000000498 -0.000000050 7 7 0.000001226 -0.000000353 0.000000372 8 7 -0.000000218 0.000000061 -0.000000046 9 7 -0.000000364 -0.000002078 -0.000001100 10 6 0.000000933 -0.000000884 0.000000378 11 6 0.000000635 -0.000000369 0.000000446 12 6 0.000000570 0.000000318 0.000000400 13 6 0.000000001 0.000000314 0.000000144 14 6 -0.000000176 0.000000665 0.000000149 15 6 -0.000000660 0.000000818 -0.000000046 16 6 -0.000000090 0.000000423 0.000000198 17 6 -0.000000018 0.000000249 0.000000122 18 6 -0.000000068 -0.000000033 -0.000000236 19 6 -0.000000531 -0.000001613 -0.000001105 20 6 -0.000000200 -0.000000484 -0.000000367 21 6 -0.000000051 -0.000000666 -0.000000259 22 6 -0.000000078 -0.000001077 -0.000000515 23 6 -0.000000199 -0.000001354 -0.000000712 24 6 -0.000000446 -0.000001132 -0.000000690 25 6 -0.000000389 -0.000000713 -0.000000572 26 6 -0.000000031 0.000000536 0.000000170 27 6 -0.000000253 0.000000354 0.000000066 28 6 -0.000000253 0.000000536 0.000000083 29 6 -0.000000111 0.000000907 0.000000310 30 6 0.000000051 0.000001102 0.000000573 31 6 0.000000144 0.000000876 0.000000491 32 1 0.000001056 -0.000001106 0.000000132 33 1 0.000000924 0.000000224 0.000000599 34 1 -0.000000161 -0.000000113 -0.000000193 35 1 -0.000000025 0.000000929 0.000000387 36 1 -0.000000014 0.000000272 0.000000134 37 1 0.000000111 -0.000000492 -0.000000127 38 1 -0.000000008 -0.000001187 -0.000000518 39 1 -0.000000621 -0.000001296 -0.000000958 40 1 -0.000000500 -0.000000593 -0.000000550 41 1 -0.000000338 0.000000063 -0.000000182 42 1 -0.000000146 0.000001053 0.000000353 43 1 0.000000205 0.000001392 0.000000716 44 1 0.000000645 0.000000438 0.000000612 45 1 0.000000526 0.000000039 0.000000278 46 1 -0.000000785 0.000000536 -0.000000237 47 1 -0.000000776 0.000001030 -0.000000024 48 1 -0.000000678 0.000000976 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002078 RMS 0.000000607 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 0.000000044 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= 4.55D-11 DEPred=-9.73D-12 R=-4.67D+00 Trust test=-4.67D+00 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 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 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-3.46000846D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235425D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -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=-1.427758D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979383 6.699118 2 9 0 -1.993587 10.817066 2.790059 3 9 0 2.391065 9.345632 -0.041708 4 8 0 1.083791 8.428313 4.480284 5 7 0 1.110965 11.214342 5.090829 6 7 0 2.125212 10.941046 5.939628 7 7 0 2.681815 12.650491 4.565854 8 7 0 -0.489285 7.380118 6.492281 9 7 0 3.766244 4.199948 11.972471 10 6 0 3.039725 11.827049 5.584926 11 6 0 1.460347 12.231158 4.281552 12 6 0 -0.109730 10.439022 5.114063 13 6 0 -0.053230 9.196323 4.182438 14 6 0 -1.352504 8.344426 4.379587 15 6 0 -1.369619 7.119283 3.455855 16 6 0 -1.475251 7.895618 5.810161 17 6 0 -2.183641 7.277647 8.054227 18 6 0 -0.864004 7.030442 7.772139 19 6 0 2.981170 4.682001 11.262306 20 6 0 0.123672 6.433774 8.681940 21 6 0 -0.110562 6.363011 10.063668 22 6 0 0.820038 5.787187 10.912885 23 6 0 2.016358 5.273854 10.390000 24 6 0 2.265962 5.345848 9.012370 25 6 0 1.325548 5.921078 8.171994 26 6 0 0.071669 9.646019 2.730610 27 6 0 1.188199 9.284991 1.974451 28 6 0 1.302788 9.709718 0.659446 29 6 0 0.338845 10.493377 0.044089 30 6 0 -0.779695 10.860659 0.785679 31 6 0 -0.892158 10.436136 2.099932 32 1 0 3.997094 11.883985 6.085725 33 1 0 0.802764 12.631552 3.522640 34 1 0 0.898805 7.980888 5.329980 35 1 0 -2.210904 8.979292 4.143891 36 1 0 -2.733837 7.069986 8.960793 37 1 0 -1.020668 6.776405 10.485645 38 1 0 0.630854 5.739919 11.979854 39 1 0 3.190950 4.948859 8.607965 40 1 0 1.514074 5.969956 7.105439 41 1 0 1.960912 8.672300 2.421525 42 1 0 0.461923 10.806422 -0.986575 43 1 0 -1.566288 11.471871 0.357104 44 1 0 -0.941644 11.087929 4.835969 45 1 0 -0.251925 10.115146 6.146427 46 1 0 -0.489836 6.497036 3.635493 47 1 0 -2.264925 6.519250 3.637498 48 1 0 -1.371378 7.427256 2.407453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927246 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639109 4.246559 4.795711 0.000000 5 N 5.446918 3.884535 5.610140 2.852274 0.000000 6 N 5.938297 5.186489 6.196160 3.086758 1.350499 7 N 7.632952 5.326751 5.677698 4.515284 2.192189 8 N 2.556056 5.270862 7.406259 2.760691 4.384762 9 N 9.349248 12.699551 13.141905 9.011520 10.178862 10 C 7.218614 5.845133 6.183623 4.073981 2.083184 11 C 6.596220 4.019188 5.280442 3.826607 1.345701 12 C 4.088706 3.015432 5.833647 2.422627 1.446290 13 C 4.036806 2.886263 4.882651 1.404054 2.500585 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715547 3.808703 5.597528 2.963483 5.059243 16 C 1.737249 4.233739 7.162074 2.932752 4.268475 17 C 1.714648 6.346264 9.526209 4.977270 5.927370 18 C 2.543235 6.358899 8.775635 4.072378 5.347424 19 C 8.188895 11.583013 12.242483 7.976887 9.179121 20 C 3.982879 7.642663 9.472170 4.749098 6.060087 21 C 4.699297 8.734402 10.829256 6.071749 7.053841 22 C 6.073851 9.959742 11.624704 6.958697 7.964608 23 C 6.764700 10.225750 11.204477 6.763508 8.011888 24 C 6.297189 9.316391 9.899002 5.607042 7.152043 25 C 4.981854 7.997036 8.962577 4.469161 6.128480 26 C 5.267920 2.374904 3.627062 2.359780 3.018345 27 C 6.424961 3.624395 2.348501 2.650283 3.666085 28 C 7.595379 4.078214 1.344813 4.035933 4.683786 29 C 7.843986 3.617370 2.352932 4.949672 5.156117 30 C 6.931678 2.343710 3.610208 4.799896 4.715295 31 C 5.611310 1.354449 4.068829 3.688062 3.682875 32 H 8.006219 6.920115 6.824075 4.796504 3.125377 33 H 6.777339 3.413007 5.101426 4.320102 2.136046 34 H 4.099660 4.781321 5.739720 0.977953 3.249219 35 H 2.845766 2.292924 6.231497 3.357343 4.114238 36 H 2.448639 7.257171 10.606046 6.041052 6.850898 37 H 4.423485 8.746174 11.360722 6.574337 7.303641 38 H 6.770152 10.822081 12.673494 7.979735 8.812404 39 H 7.122454 9.755169 9.735927 5.795211 7.480165 40 H 4.926384 7.377037 7.952736 3.622168 5.632472 41 H 6.561040 4.513746 2.589579 2.251079 3.782800 42 H 8.877449 4.504732 2.597744 5.994053 6.125561 43 H 7.374031 2.555509 4.510054 5.769469 5.444461 44 H 4.150938 2.316398 6.159081 3.361913 2.072229 45 H 3.497186 3.845944 6.772780 2.721319 2.044501 46 H 4.208557 4.651740 5.471370 2.630551 5.189753 47 H 3.463565 4.388964 6.572916 3.945720 5.962608 48 H 4.611332 3.467614 4.882062 3.365500 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452103 6.445450 0.000000 9 N 9.194051 11.289183 7.632529 0.000000 10 C 1.321798 1.358184 5.749121 9.975030 0.000000 11 C 2.203554 1.322366 5.676352 11.356396 2.087228 12 C 2.434861 3.603310 3.376454 10.049228 3.473815 13 C 3.298088 4.422528 2.970542 10.011831 4.295819 14 C 4.612014 5.903610 2.477602 10.051377 5.733513 15 C 5.743591 6.945536 3.172208 10.364958 6.792519 16 C 4.717491 6.437260 1.305051 8.894117 5.990984 17 C 6.038065 8.044182 2.306733 7.760541 7.353778 18 C 5.252269 7.378214 1.378668 6.862484 6.559759 19 C 8.260702 10.412920 6.486681 1.163207 9.126214 20 C 5.642866 7.882501 2.462903 5.393135 6.868935 21 C 6.554753 8.806573 3.732660 4.832390 7.735577 22 C 7.280042 9.531839 4.877858 3.510297 8.354285 23 C 7.206575 9.422223 5.089873 2.592217 8.190261 24 C 6.384966 8.561673 4.252116 3.510859 7.372384 25 C 5.551846 7.754270 2.871211 4.833520 6.671718 26 C 4.023920 4.382674 4.427092 11.345553 4.659761 27 C 4.398084 4.502538 5.182015 11.509318 4.788083 28 C 5.483874 5.080343 6.531502 12.822274 5.635636 29 C 6.176479 5.530732 7.208145 13.915481 6.306687 30 C 5.916768 5.429113 6.690576 13.790394 6.209240 31 C 4.909452 4.874158 5.366030 12.572103 5.435028 32 H 2.101052 2.151162 6.370063 9.682536 1.081941 33 H 3.232416 2.149299 6.169742 12.299342 3.147101 34 H 3.261637 5.056501 1.907528 8.163358 4.409250 35 H 5.086752 6.131431 3.322087 10.947835 6.144542 36 H 6.908176 8.932346 3.350784 7.717408 8.207323 37 H 6.921492 9.124538 4.073548 5.635894 8.124828 38 H 8.109818 10.340688 5.835959 3.493170 9.151552 39 H 6.645459 8.712808 4.891960 3.494529 7.514728 40 H 5.142406 7.241730 2.525464 5.647406 6.240602 41 H 4.189422 4.576445 4.923845 10.699614 4.596019 42 H 7.124391 6.257634 8.281162 14.916465 7.132417 43 H 6.713682 6.095006 7.452702 14.704880 6.976506 44 H 3.262705 3.955251 4.086057 10.978987 4.118073 45 H 2.525006 4.187244 2.767008 9.223776 3.752446 46 H 5.647719 6.984979 2.990162 9.638259 6.683346 47 H 6.642694 7.932477 3.470415 10.546371 7.752710 48 H 6.086799 6.954800 4.179249 11.326970 6.993736 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392781 1.554162 0.000000 14 C 4.798794 2.543870 1.566112 0.000000 15 C 5.900995 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969530 2.522590 1.504339 2.481251 17 C 7.214498 4.789569 4.817750 3.915583 4.672551 18 C 6.680886 4.387792 4.270169 3.670776 4.346705 19 C 10.393920 8.972059 8.928114 8.919973 9.263389 20 C 7.399984 5.369008 5.282849 4.933551 5.478302 21 C 8.386642 6.411900 6.528385 6.146317 6.769074 22 C 9.268728 7.492021 7.594980 7.344617 7.885199 23 C 9.275039 7.683406 7.629075 7.543388 7.934280 24 C 8.392684 6.839674 6.597958 6.599049 6.872945 25 C 7.414230 5.641169 5.342735 5.237073 5.562516 26 C 3.319155 2.518453 1.525002 2.538018 2.997947 27 C 3.751890 3.587976 2.534604 3.622777 3.664326 28 C 4.416123 4.729767 3.809702 4.770120 4.655321 29 C 4.715267 5.090069 4.354538 5.125933 5.093477 30 C 4.372321 4.400175 3.851719 4.424445 4.634194 31 C 3.676391 3.114030 2.564716 3.127938 3.614970 32 H 3.132196 4.460722 5.220264 6.637588 7.643311 33 H 1.081055 2.858751 3.601231 4.874319 5.925270 34 H 4.413538 2.665743 1.923669 2.470586 3.066015 35 H 4.906288 2.736234 2.168904 1.093369 2.154248 36 H 8.131677 5.747494 5.877044 4.951740 5.671672 37 H 8.625574 6.564943 6.820730 6.312904 7.046792 38 H 10.103865 8.352791 8.556541 8.275338 8.863582 39 H 8.645502 7.296831 6.939088 7.074746 7.214829 40 H 6.868760 5.155082 4.627075 4.613637 4.791252 41 H 4.046695 3.828658 2.726203 3.862672 3.817609 42 H 5.547963 6.138367 5.438428 6.176509 6.056792 43 H 5.013814 5.081042 4.701132 5.099704 5.346584 44 H 2.717334 1.091099 2.189648 2.811387 4.223509 45 H 3.299566 1.091280 2.177376 2.732846 4.178948 46 H 6.091038 4.227281 2.788534 2.170420 1.092464 47 H 6.849697 4.710597 3.515007 2.171285 1.092981 48 H 5.882889 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699282 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722668 3.028542 2.502848 3.717706 1.403228 22 C 5.979266 4.406300 3.774383 2.452351 2.424895 23 C 6.327710 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944578 3.764668 2.452433 2.425319 25 C 4.161916 3.764114 2.486908 3.718390 1.402643 26 C 3.865294 6.247920 5.756192 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126852 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992561 8.553450 12.907453 9.546682 30 C 5.875431 8.224405 7.967954 12.731050 9.097490 31 C 4.534317 6.862770 6.616152 11.491816 7.770048 32 H 6.777136 7.955805 7.073270 8.927355 7.172763 33 H 5.731595 7.623529 7.225565 11.306779 8.092713 34 H 2.423631 4.173433 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216019 6.607628 2.940729 37 H 4.829020 2.741449 2.729871 4.583060 2.163392 38 H 6.866428 5.069175 4.648109 2.675454 3.408065 39 H 6.187450 5.883545 4.634032 2.675956 3.408612 40 H 3.784440 4.035263 2.687820 4.592465 2.152603 41 H 4.888078 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616716 43 H 6.521786 8.787396 8.671922 13.627367 9.876299 44 H 3.380035 5.139844 5.009024 9.885454 6.130869 45 H 2.556542 3.927165 3.540194 8.132907 4.485800 46 H 2.766994 4.796201 4.187644 8.573827 5.083997 47 H 2.690435 4.482106 4.395356 9.435820 5.582033 48 H 3.436360 5.706856 5.403216 10.241558 6.526206 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036486 9.077459 9.031274 7.922557 6.712381 27 C 8.698287 9.605508 9.359302 8.136998 7.052965 28 C 10.081538 10.988735 10.717730 9.473247 8.413839 29 C 10.846836 11.853712 11.708772 10.518598 9.377757 30 C 10.332361 11.439387 11.457456 10.361835 9.131767 31 C 8.978994 10.110019 10.189889 9.146942 7.885043 32 H 7.948461 8.400363 8.132892 7.369485 6.859004 33 H 9.105703 10.072803 10.137513 9.239025 8.180481 34 H 5.103348 5.998947 5.846432 4.729964 3.535813 35 H 6.804419 8.074368 8.403207 7.546279 6.171286 36 H 2.932187 4.252795 5.275706 5.288980 4.291947 37 H 1.085012 2.132904 3.389739 3.875431 3.404305 38 H 2.147023 1.084641 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394876 2.142716 1.084191 41 H 8.247798 9.040391 8.663089 7.389017 6.406310 42 H 11.923906 12.919680 12.745668 11.534788 10.415941 43 H 11.065124 12.224348 12.325168 11.275102 10.012318 44 H 7.095378 8.254108 8.567410 7.791185 6.554813 45 H 5.426166 6.526825 6.825769 6.107339 4.917474 46 H 6.440750 7.428330 7.307568 6.150648 4.920080 47 H 6.779481 7.936256 8.091766 7.127065 5.814719 48 H 7.831980 8.935015 8.935040 7.822239 6.540024 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627988 5.616693 6.436709 7.198467 7.208009 33 H 3.174149 3.707415 4.121289 4.109419 3.623699 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302191 8.312497 9.600776 10.033374 9.220649 37 H 8.340771 9.143989 10.514607 11.166478 10.527514 38 H 10.055785 10.629500 12.015092 12.850802 12.390367 39 H 8.144725 8.174140 9.455680 10.593213 10.578449 40 H 5.893480 6.117409 7.455286 8.467890 8.313828 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745622 3.996887 4.937639 4.995523 4.059893 45 H 3.463033 4.490935 5.717382 6.142523 5.438010 46 H 3.324183 3.653430 4.731984 5.436509 5.219834 47 H 4.007343 4.726427 5.637061 5.957003 5.402464 48 H 2.666407 3.192194 3.926363 4.232192 3.842981 31 32 33 34 35 31 C 0.000000 32 H 6.472063 0.000000 33 H 3.117164 4.163173 0.000000 34 H 4.434974 5.040309 4.990428 0.000000 35 H 2.835358 7.123706 4.775683 3.474752 0.000000 36 H 7.860927 8.760481 8.544711 5.216190 5.207826 37 H 9.150428 8.403844 9.278529 5.631700 6.818153 38 H 11.044767 9.155429 10.910941 7.022433 8.942675 39 H 9.441212 7.423446 9.517760 5.019196 8.084081 40 H 7.126838 6.494686 7.597321 2.752211 5.630482 41 H 3.369651 5.280845 4.269595 3.172575 4.523807 42 H 3.390748 7.979725 4.876504 6.933496 6.066638 43 H 2.136503 7.996134 4.120423 6.556915 4.579108 44 H 2.813038 5.156231 2.674053 3.644859 2.556628 45 H 4.109386 4.602894 3.785357 2.558480 3.022898 46 H 4.246918 7.426667 6.270234 2.646020 3.063027 47 H 4.426126 8.601574 6.839894 3.874283 2.512202 48 H 3.062284 7.887497 5.749368 3.741844 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312210 0.000000 38 H 4.712213 2.456519 0.000000 39 H 6.302918 4.960174 4.306913 0.000000 40 H 4.764154 4.301287 4.959124 2.472274 0.000000 41 H 8.207930 8.804219 10.086107 7.324551 5.425991 42 H 11.096125 12.249529 13.922151 11.567794 9.485733 43 H 9.734640 11.177318 13.144239 11.543730 9.235785 44 H 6.030755 7.107343 9.061405 8.306291 6.113485 45 H 4.832551 5.528740 7.345119 6.678554 4.606632 46 H 5.807120 6.876367 8.453256 6.377344 4.041534 47 H 5.372213 6.965014 8.864976 7.545743 5.158408 48 H 6.703000 8.111953 9.924056 8.087251 5.702686 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482146 5.995937 4.538482 0.000000 45 H 4.566546 7.201886 6.089705 1.771813 0.000000 46 H 3.494517 6.390631 6.054383 4.766715 4.410454 47 H 4.896112 6.870051 5.981432 4.905124 4.824662 48 H 3.557314 5.128273 4.538814 4.413943 4.738971 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695741051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.33D-15 for 1140. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3464 3389. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2081 1048. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000007 0.000000703 0.000000302 2 9 0.000000266 0.000001114 0.000000678 3 9 -0.000000470 0.000000363 -0.000000099 4 8 -0.000000147 -0.000000029 -0.000000202 5 7 0.000000618 -0.000000167 0.000000186 6 7 0.000000881 -0.000000630 0.000000381 7 7 0.000000887 -0.000000618 0.000000415 8 7 -0.000000242 0.000000078 -0.000000157 9 7 -0.000000451 -0.000002032 -0.000001172 10 6 0.000000941 -0.000000715 0.000000114 11 6 0.000001086 0.000000116 0.000000558 12 6 0.000000416 0.000000055 0.000000363 13 6 0.000000061 0.000000337 0.000000158 14 6 -0.000000193 0.000000657 0.000000205 15 6 -0.000000596 0.000000798 -0.000000008 16 6 -0.000000056 0.000000438 0.000000037 17 6 -0.000000065 0.000000278 0.000000097 18 6 -0.000000191 -0.000000061 -0.000000011 19 6 -0.000000306 -0.000001752 -0.000000921 20 6 -0.000000188 -0.000000488 -0.000000257 21 6 -0.000000042 -0.000000632 -0.000000322 22 6 -0.000000042 -0.000001062 -0.000000559 23 6 -0.000000372 -0.000001268 -0.000000733 24 6 -0.000000481 -0.000001139 -0.000000773 25 6 -0.000000361 -0.000000774 -0.000000554 26 6 -0.000000013 0.000000528 0.000000286 27 6 -0.000000176 0.000000346 -0.000000018 28 6 -0.000000243 0.000000521 0.000000100 29 6 -0.000000113 0.000000920 0.000000342 30 6 0.000000120 0.000001092 0.000000468 31 6 0.000000126 0.000000922 0.000000467 32 1 0.000000977 -0.000001137 0.000000097 33 1 0.000000904 0.000000164 0.000000661 34 1 -0.000000172 -0.000000163 -0.000000121 35 1 -0.000000050 0.000000932 0.000000382 36 1 0.000000065 0.000000261 0.000000131 37 1 0.000000126 -0.000000430 -0.000000137 38 1 0.000000028 -0.000001161 -0.000000502 39 1 -0.000000623 -0.000001346 -0.000000944 40 1 -0.000000537 -0.000000608 -0.000000605 41 1 -0.000000312 0.000000050 -0.000000171 42 1 -0.000000146 0.000001038 0.000000384 43 1 0.000000199 0.000001381 0.000000738 44 1 0.000000631 0.000000483 0.000000544 45 1 0.000000526 0.000000058 0.000000402 46 1 -0.000000797 0.000000539 -0.000000245 47 1 -0.000000792 0.000001033 -0.000000014 48 1 -0.000000677 0.000001005 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 RMS 0.000000607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000041 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= -3.27D-11 DEPred=-1.43D-11 R= 2.29D+00 Trust test= 2.29D+00 RLast= 8.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 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 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-3.35148276D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235417D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85603 0.00000 0.00000 0.00000 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0.01324 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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=-1.462699D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965472 7.979387 6.699118 2 9 0 -1.993586 10.817060 2.790059 3 9 0 2.391078 9.345643 -0.041700 4 8 0 1.083795 8.428310 4.480285 5 7 0 1.110955 11.214348 5.090828 6 7 0 2.125217 10.941050 5.939609 7 7 0 2.681781 12.650525 4.565855 8 7 0 -0.489284 7.380110 6.492278 9 7 0 3.766234 4.199928 11.972470 10 6 0 3.039715 11.827070 5.584908 11 6 0 1.460314 12.231182 4.281564 12 6 0 -0.109731 10.439017 5.114066 13 6 0 -0.053226 9.196319 4.182439 14 6 0 -1.352499 8.344419 4.379584 15 6 0 -1.369607 7.119276 3.455853 16 6 0 -1.475248 7.895612 5.810158 17 6 0 -2.183637 7.277653 8.054228 18 6 0 -0.864003 7.030442 7.772138 19 6 0 2.981162 4.681985 11.262305 20 6 0 0.123672 6.433771 8.681940 21 6 0 -0.110543 6.363051 10.063674 22 6 0 0.820055 5.787223 10.912890 23 6 0 2.016352 5.273843 10.389999 24 6 0 2.265938 5.345796 9.012364 25 6 0 1.325526 5.921030 8.171988 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188208 9.284995 1.974455 28 6 0 1.302798 9.709724 0.659452 29 6 0 0.338854 10.493382 0.044094 30 6 0 -0.779689 10.860659 0.785681 31 6 0 -0.892153 10.436134 2.099933 32 1 0 3.997091 11.884009 6.085694 33 1 0 0.802715 12.631582 3.522668 34 1 0 0.898809 7.980883 5.329979 35 1 0 -2.210900 8.979282 4.143885 36 1 0 -2.733832 7.069996 8.960796 37 1 0 -1.020630 6.776482 10.485653 38 1 0 0.630887 5.739988 11.979863 39 1 0 3.190908 4.948771 8.607955 40 1 0 1.514037 5.969877 7.105428 41 1 0 1.960921 8.672306 2.421530 42 1 0 0.461933 10.806428 -0.986570 43 1 0 -1.566283 11.471868 0.357106 44 1 0 -0.941651 11.087917 4.835976 45 1 0 -0.251920 10.115138 6.146431 46 1 0 -0.489823 6.497031 3.635494 47 1 0 -2.264912 6.519240 3.637492 48 1 0 -1.371362 7.427249 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927240 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795710 0.000000 5 N 5.446910 3.884527 5.610135 2.852281 0.000000 6 N 5.938301 5.186481 6.196133 3.086754 1.350499 7 N 7.632942 5.326734 5.677703 4.515304 2.192189 8 N 2.556056 5.270861 7.406259 2.760692 4.384770 9 N 9.349247 12.699552 13.141907 9.011522 10.178879 10 C 7.218614 5.845119 6.183601 4.073988 2.083184 11 C 6.596204 4.019173 5.280461 3.826629 1.345701 12 C 4.088694 3.015433 5.833647 2.422627 1.446290 13 C 4.036802 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715554 3.808706 5.597530 2.963480 5.059244 16 C 1.737249 4.233737 7.162075 2.932752 4.268477 17 C 1.714649 6.346259 9.526209 4.977268 5.927364 18 C 2.543235 6.358896 8.775636 4.072377 5.347425 19 C 8.188894 11.583014 12.242485 7.976888 9.179137 20 C 3.982879 7.642661 9.472171 4.749098 6.060093 21 C 4.699298 8.734387 10.829245 6.071736 7.053817 22 C 6.073852 9.959730 11.624694 6.958686 7.964592 23 C 6.764699 10.225749 11.204478 6.763509 8.011901 24 C 6.297186 9.316402 9.899016 5.607058 7.152086 25 C 4.981851 7.997048 8.962591 4.469179 6.128523 26 C 5.267917 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595378 4.078214 1.344813 4.035932 4.683780 29 C 7.843984 3.617370 2.352932 4.949671 5.156109 30 C 6.931674 2.343710 3.610207 4.799895 4.715287 31 C 5.611305 1.354449 4.068829 3.688062 3.682868 32 H 8.006224 6.920101 6.824041 4.796507 3.125377 33 H 6.777314 3.412991 5.101471 4.320131 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249230 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257166 10.606046 6.041050 6.850890 37 H 4.423487 8.746147 11.360700 6.574313 7.303591 38 H 6.770154 10.822062 12.673477 7.979717 8.812372 39 H 7.122451 9.755189 9.735952 5.795238 7.480230 40 H 4.926379 7.377060 7.952763 3.622207 5.632545 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994052 6.125553 43 H 7.374027 2.555508 4.510054 5.769469 5.444452 44 H 4.150916 2.316399 6.159085 3.361913 2.072228 45 H 3.497178 3.845949 6.772778 2.721317 2.044502 46 H 4.208563 4.651743 5.471375 2.630549 5.189756 47 H 3.463577 4.388965 6.572918 3.945718 5.962609 48 H 4.611339 3.467618 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452118 6.445466 0.000000 9 N 9.194078 11.289224 7.632528 0.000000 10 C 1.321798 1.358184 5.749139 9.975072 0.000000 11 C 2.203554 1.322365 5.676362 11.356423 2.087228 12 C 2.434862 3.603310 3.376454 10.049230 3.473816 13 C 3.298083 4.422534 2.970542 10.011832 4.295818 14 C 4.612015 5.903614 2.477602 10.051375 5.733516 15 C 5.743588 6.945543 3.172204 10.364951 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038073 8.044178 2.306734 7.760540 7.353784 18 C 5.252282 7.378223 1.378668 6.862484 6.559774 19 C 8.260728 10.412958 6.486681 1.163207 9.126253 20 C 5.642883 7.882519 2.462903 5.393134 6.868958 21 C 6.554740 8.806555 3.732656 4.832391 7.735565 22 C 7.280035 9.531831 4.877855 3.510297 8.354283 23 C 7.206599 9.422255 5.089872 2.592218 8.190296 24 C 6.385021 8.561742 4.252118 3.510859 7.372455 25 C 5.551902 7.754335 2.871214 4.833520 6.671786 26 C 4.023904 4.382673 4.427092 11.345555 4.659748 27 C 4.398062 4.502544 5.182016 11.509319 4.788068 28 C 5.483849 5.080343 6.531503 12.822276 5.635615 29 C 6.176455 5.530723 7.208145 13.915482 6.306663 30 C 5.916749 5.429098 6.690576 13.790395 6.209218 31 C 4.909437 4.874146 5.366030 12.572104 5.435011 32 H 2.101052 2.151162 6.370084 9.682589 1.081941 33 H 3.232416 2.149299 6.169750 12.299365 3.147101 34 H 3.261643 5.056523 1.907529 8.163359 4.409265 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908183 8.932339 3.350784 7.717404 8.207327 37 H 6.921452 9.124485 4.073541 5.635896 8.124785 38 H 8.109793 10.340658 5.835955 3.493170 9.151529 39 H 6.645538 8.712910 4.891964 3.494528 7.514830 40 H 5.142493 7.241831 2.525471 5.647407 6.240703 41 H 4.189400 4.576460 4.923847 10.699615 4.596008 42 H 7.124367 6.257622 8.281162 14.916466 7.132391 43 H 6.713664 6.094986 7.452701 14.704882 6.976483 44 H 3.262708 3.955246 4.086051 10.978986 4.118073 45 H 2.525013 4.187244 2.767007 9.223773 3.752450 46 H 5.647716 6.984993 2.990158 9.638250 6.683350 47 H 6.642694 7.932483 3.470412 10.546364 7.752713 48 H 6.086790 6.954803 4.179246 11.326962 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901003 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969526 2.522589 1.504339 2.481252 17 C 7.214487 4.789557 4.817746 3.915583 4.672556 18 C 6.680888 4.387785 4.270167 3.670775 4.346705 19 C 10.393945 8.972060 8.928114 8.919971 9.263383 20 C 7.399993 5.369003 5.282847 4.933551 5.478301 21 C 8.386617 6.411873 6.528370 6.146312 6.769078 22 C 9.268713 7.491999 7.594968 7.344612 7.885200 23 C 9.275059 7.683405 7.629075 7.543387 7.934275 24 C 8.392737 6.839695 6.597971 6.599051 6.872934 25 C 7.414282 5.641192 5.342750 5.237075 5.562505 26 C 3.319163 2.518453 1.525002 2.538019 2.997949 27 C 3.751907 3.587975 2.534604 3.622778 3.664328 28 C 4.416136 4.729767 3.809702 4.770120 4.655323 29 C 4.715271 5.090069 4.354538 5.125933 5.093479 30 C 4.372316 4.400176 3.851719 4.424445 4.634196 31 C 3.676386 3.114031 2.564716 3.127938 3.614973 32 H 3.132195 4.460723 5.220261 6.637591 7.643310 33 H 1.081055 2.858750 3.601245 4.874322 5.925282 34 H 4.413559 2.665744 1.923670 2.470586 3.066012 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131662 5.747481 5.877040 4.951741 5.671679 37 H 8.625518 6.564894 6.820703 6.312895 7.046799 38 H 10.103829 8.352758 8.556522 8.275332 8.863586 39 H 8.645585 7.296868 6.939112 7.074751 7.214814 40 H 6.868845 5.155129 4.627106 4.613643 4.791233 41 H 4.046719 3.828658 2.726203 3.862673 3.817610 42 H 5.547966 6.138368 5.438428 6.176509 6.056795 43 H 5.013803 5.081043 4.701132 5.099703 5.346586 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178950 46 H 6.091053 4.227280 2.788534 2.170420 1.092464 47 H 6.849702 4.710597 3.515007 2.171285 1.092981 48 H 5.882897 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722665 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327709 5.206822 4.270279 1.429010 2.800917 24 C 5.545463 4.944574 3.764667 2.452432 2.425319 25 C 4.161917 3.764110 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756190 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519816 7.365668 28 C 6.126853 8.529533 7.903410 11.853926 8.745429 29 C 6.579276 8.992559 8.553449 12.907454 9.546681 30 C 5.875430 8.224402 7.967952 12.731051 9.097489 31 C 4.534315 6.862766 6.616150 11.491816 7.770046 32 H 6.777147 7.955818 7.073290 8.927405 7.172793 33 H 5.731592 7.623510 7.225561 11.306799 8.092716 34 H 2.423632 4.173433 3.158320 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829015 2.741457 2.729870 4.583061 2.163391 38 H 6.866425 5.069179 4.648109 2.675454 3.408064 39 H 6.187452 5.883540 4.634031 2.675956 3.408612 40 H 3.784443 4.035256 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753094 6.897772 42 H 7.643366 10.059192 9.629702 13.924448 10.616715 43 H 6.521785 8.787392 8.671919 13.627367 9.876297 44 H 3.380025 5.139824 5.009011 9.885451 6.130859 45 H 2.556542 3.927154 3.540186 8.132904 4.485793 46 H 2.766994 4.796206 4.187644 8.573819 5.083994 47 H 2.690436 4.482115 4.395358 9.435813 5.582033 48 H 3.436360 5.706861 5.403216 10.241552 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036471 9.077447 9.031274 7.922570 6.712395 27 C 8.698274 9.605497 9.359303 8.137011 7.052980 28 C 10.081525 10.988724 10.717731 9.473260 8.413853 29 C 10.846823 11.853701 11.708772 10.518610 9.377770 30 C 10.332347 11.439375 11.457456 10.361847 9.131779 31 C 8.978980 10.110007 10.189889 9.146954 7.885056 32 H 7.948456 8.400368 8.132937 7.369567 6.859081 33 H 9.105673 10.072782 10.137529 9.239073 8.180527 34 H 5.103336 5.998937 5.846432 4.729977 3.535830 35 H 6.804415 8.074364 8.403206 7.546282 6.171290 36 H 2.932193 4.252798 5.275703 5.288972 4.291938 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247787 9.040381 8.663090 7.389032 6.406326 42 H 11.923893 12.919669 12.745668 11.534800 10.415954 43 H 11.065110 12.224336 12.325167 11.275113 10.012330 44 H 7.095346 8.254081 8.567405 7.791200 6.554830 45 H 5.426135 6.526800 6.825765 6.107356 4.917495 46 H 6.440753 7.428331 7.307561 6.150633 4.920066 47 H 6.779492 7.936264 8.091761 7.127049 5.814702 48 H 7.831981 8.935015 8.935035 7.822229 6.540014 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627972 5.616670 6.436679 7.198435 7.207982 33 H 3.174171 3.707453 4.121328 4.109445 3.623709 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106761 36 H 7.302188 8.312496 9.600775 10.033372 9.220646 37 H 8.340745 9.143965 10.514583 11.166454 10.527488 38 H 10.055767 10.629482 12.015074 12.850783 12.390348 39 H 8.144748 8.174165 9.455704 10.593236 10.578471 40 H 5.893509 6.117439 7.455313 8.467916 8.313852 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995528 4.059898 45 H 3.463033 4.490934 5.717381 6.142524 5.438013 46 H 3.324186 3.653434 4.731989 5.436514 5.219838 47 H 4.007345 4.726429 5.637062 5.957005 5.402465 48 H 2.666408 3.192195 3.926364 4.232195 3.842984 31 32 33 34 35 31 C 0.000000 32 H 6.472043 0.000000 33 H 3.117170 4.163172 0.000000 34 H 4.434974 5.040322 4.990452 0.000000 35 H 2.835357 7.123707 4.775676 3.474753 0.000000 36 H 7.860923 8.760494 8.544686 5.216189 5.207827 37 H 9.150401 8.403808 9.278467 5.631678 6.818144 38 H 11.044748 9.155411 10.910901 7.022418 8.942669 39 H 9.441233 7.423561 9.517836 5.019218 8.084087 40 H 7.126863 6.494795 7.597399 2.752248 5.630489 41 H 3.369651 5.280826 4.269638 3.172574 4.523807 42 H 3.390748 7.979689 4.876530 6.933496 6.066636 43 H 2.136503 7.996106 4.120421 6.556915 4.579107 44 H 2.813041 5.156232 2.674041 3.644859 2.556624 45 H 4.109389 4.602900 3.785351 2.558478 3.022905 46 H 4.246922 7.426669 6.270255 2.646015 3.063027 47 H 4.426128 8.601576 6.839901 3.874280 2.512201 48 H 3.062286 7.887488 5.749383 3.741839 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312229 0.000000 38 H 4.712221 2.456521 0.000000 39 H 6.302908 4.960175 4.306913 0.000000 40 H 4.764141 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804196 10.086090 7.324578 5.426024 42 H 11.096123 12.249505 13.922132 11.567816 9.485757 43 H 9.734636 11.177292 13.144220 11.543751 9.235807 44 H 6.030733 7.107289 9.061366 8.306323 6.113522 45 H 4.832538 5.528687 7.345082 6.678586 4.606676 46 H 5.807126 6.876375 8.453260 6.377324 4.041509 47 H 5.372224 6.965036 8.864990 7.545718 5.158376 48 H 6.703006 8.111958 9.924058 8.087238 5.702671 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995943 4.538487 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494521 6.390636 6.054387 4.766712 4.410453 47 H 4.896113 6.870053 5.981433 4.905119 4.824664 48 H 3.557314 5.128276 4.538817 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693208485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000022 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 1134. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1134. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2461 1408. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000034 0.000000710 0.000000334 2 9 0.000000356 0.000001084 0.000000667 3 9 -0.000000417 0.000000340 -0.000000119 4 8 -0.000000116 -0.000000070 -0.000000022 5 7 0.000000687 -0.000000212 0.000000523 6 7 0.000000655 -0.000000565 0.000000060 7 7 0.000001213 -0.000000507 0.000000537 8 7 -0.000000117 0.000000046 -0.000000087 9 7 -0.000000392 -0.000002060 -0.000001126 10 6 0.000000953 -0.000000683 0.000000192 11 6 0.000000809 -0.000000239 0.000000385 12 6 0.000000518 0.000000285 0.000000383 13 6 -0.000000015 0.000000284 0.000000166 14 6 -0.000000167 0.000000657 0.000000159 15 6 -0.000000675 0.000000824 -0.000000044 16 6 -0.000000217 0.000000461 0.000000169 17 6 -0.000000045 0.000000266 0.000000089 18 6 -0.000000133 -0.000000048 -0.000000138 19 6 -0.000000401 -0.000001692 -0.000000986 20 6 -0.000000183 -0.000000484 -0.000000371 21 6 -0.000000067 -0.000000656 -0.000000277 22 6 -0.000000162 -0.000001036 -0.000000490 23 6 -0.000000236 -0.000001333 -0.000000756 24 6 -0.000000428 -0.000001134 -0.000000762 25 6 -0.000000414 -0.000000695 -0.000000587 26 6 -0.000000037 0.000000546 0.000000165 27 6 -0.000000216 0.000000342 0.000000037 28 6 -0.000000269 0.000000556 0.000000060 29 6 -0.000000107 0.000000895 0.000000332 30 6 0.000000071 0.000001093 0.000000566 31 6 0.000000110 0.000000905 0.000000461 32 1 0.000001008 -0.000001136 0.000000129 33 1 0.000000884 0.000000224 0.000000590 34 1 -0.000000171 -0.000000111 -0.000000187 35 1 -0.000000017 0.000000933 0.000000388 36 1 -0.000000005 0.000000280 0.000000115 37 1 0.000000132 -0.000000491 -0.000000126 38 1 0.000000004 -0.000001182 -0.000000496 39 1 -0.000000608 -0.000001317 -0.000000959 40 1 -0.000000497 -0.000000608 -0.000000548 41 1 -0.000000340 0.000000061 -0.000000171 42 1 -0.000000148 0.000001054 0.000000358 43 1 0.000000206 0.000001391 0.000000719 44 1 0.000000646 0.000000448 0.000000615 45 1 0.000000533 0.000000032 0.000000297 46 1 -0.000000775 0.000000532 -0.000000234 47 1 -0.000000768 0.000001034 -0.000000026 48 1 -0.000000677 0.000000976 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002060 RMS 0.000000605 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 0.000000029 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= 1.00D-11 DEPred=-1.46D-11 R=-6.84D-01 Trust test=-6.84D-01 RLast= 9.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 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 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.50342223D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235425D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85603 A3 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 -0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14387 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15706 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 -0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11911 -0.00000 0.00000 -0.00000 -0.00000 2.11911 A80 2.08132 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08307 -0.00000 0.00000 -0.00000 -0.00000 2.08307 A82 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 A83 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14198 -0.00000 0.00000 -0.00000 -0.00000 3.14198 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11675 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11245 0.00000 0.00000 -0.00000 -0.00000 -3.11245 D5 1.28153 0.00000 0.00000 -0.00000 -0.00000 1.28153 D6 -0.82131 -0.00000 0.00000 -0.00000 -0.00000 -0.82131 D7 -2.92051 0.00000 0.00000 -0.00000 -0.00000 -2.92051 D8 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11642 0.00000 0.00000 -0.00000 -0.00000 3.11642 D10 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D11 -3.13235 -0.00000 0.00000 -0.00000 -0.00000 -3.13235 D12 -3.11433 -0.00000 0.00000 0.00000 0.00000 -3.11433 D13 0.03879 0.00000 0.00000 0.00000 0.00000 0.03879 D14 -1.55500 -0.00000 0.00000 -0.00001 -0.00001 -1.55501 D15 2.58201 -0.00000 0.00000 -0.00001 -0.00001 2.58200 D16 0.54352 -0.00000 0.00000 -0.00001 -0.00001 0.54350 D17 1.55412 -0.00000 0.00000 -0.00001 -0.00001 1.55411 D18 -0.59205 -0.00000 0.00000 -0.00002 -0.00002 -0.59207 D19 -2.63055 -0.00000 0.00000 -0.00002 -0.00002 -2.63056 D20 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D25 3.13150 -0.00000 0.00000 -0.00000 -0.00000 3.13150 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12396 D28 0.01391 -0.00000 0.00000 -0.00000 -0.00000 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D102 0.01324 -0.00000 0.00000 0.00000 0.00000 0.01324 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000018 0.000004 NO Predicted change in Energy=-6.372363D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979384 6.699118 2 9 0 -1.993587 10.817064 2.790059 3 9 0 2.391070 9.345637 -0.041705 4 8 0 1.083792 8.428312 4.480284 5 7 0 1.110961 11.214343 5.090830 6 7 0 2.125212 10.941046 5.939624 7 7 0 2.681805 12.650500 4.565856 8 7 0 -0.489285 7.380115 6.492279 9 7 0 3.766242 4.199943 11.972470 10 6 0 3.039721 11.827054 5.584923 11 6 0 1.460337 12.231164 4.281557 12 6 0 -0.109731 10.439020 5.114063 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352503 8.344424 4.379586 15 6 0 -1.369615 7.119280 3.455854 16 6 0 -1.475251 7.895616 5.810159 17 6 0 -2.183640 7.277649 8.054227 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981169 4.681997 11.262305 20 6 0 0.123672 6.433773 8.681939 21 6 0 -0.110555 6.363026 10.063670 22 6 0 0.820045 5.787201 10.912887 23 6 0 2.016357 5.273851 10.389999 24 6 0 2.265954 5.345830 9.012367 25 6 0 1.325540 5.921061 8.171991 26 6 0 0.071670 9.646019 2.730610 27 6 0 1.188202 9.284993 1.974452 28 6 0 1.302791 9.709721 0.659448 29 6 0 0.338848 10.493380 0.044091 30 6 0 -0.779694 10.860660 0.785679 31 6 0 -0.892157 10.436135 2.099932 32 1 0 3.997092 11.883991 6.085719 33 1 0 0.802750 12.631561 3.522649 34 1 0 0.898806 7.980887 5.329979 35 1 0 -2.210903 8.979288 4.143889 36 1 0 -2.733836 7.069989 8.960794 37 1 0 -1.020653 6.776434 10.485648 38 1 0 0.630867 5.739946 11.979857 39 1 0 3.190935 4.948828 8.607961 40 1 0 1.514061 5.969927 7.105435 41 1 0 1.960915 8.672302 2.421526 42 1 0 0.461926 10.806425 -0.986574 43 1 0 -1.566287 11.471870 0.357105 44 1 0 -0.941646 11.087925 4.835970 45 1 0 -0.251925 10.115143 6.146428 46 1 0 -0.489832 6.497034 3.635492 47 1 0 -2.264921 6.519246 3.637495 48 1 0 -1.371373 7.427253 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927244 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639108 4.246559 4.795711 0.000000 5 N 5.446915 3.884533 5.610139 2.852276 0.000000 6 N 5.938297 5.186487 6.196153 3.086756 1.350499 7 N 7.632948 5.326747 5.677699 4.515290 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384764 9 N 9.349247 12.699551 13.141905 9.011520 10.178865 10 C 7.218613 5.845130 6.183617 4.073983 2.083184 11 C 6.596215 4.019184 5.280448 3.826613 1.345701 12 C 4.088702 3.015432 5.833647 2.422627 1.446290 13 C 4.036804 2.886263 4.882651 1.404054 2.500585 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715549 3.808704 5.597529 2.963482 5.059244 16 C 1.737249 4.233738 7.162075 2.932752 4.268475 17 C 1.714648 6.346262 9.526209 4.977269 5.927367 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242483 7.976887 9.179124 20 C 3.982879 7.642662 9.472171 4.749097 6.060088 21 C 4.699297 8.734396 10.829252 6.071744 7.053830 22 C 6.073851 9.959737 11.624701 6.958693 7.964600 23 C 6.764699 10.225749 11.204477 6.763508 8.011890 24 C 6.297188 9.316395 9.899007 5.607048 7.152056 25 C 4.981853 7.997040 8.962582 4.469167 6.128494 26 C 5.267919 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595379 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156115 30 C 6.931677 2.343710 3.610208 4.799896 4.715293 31 C 5.611308 1.354449 4.068829 3.688062 3.682874 32 H 8.006219 6.920111 6.824066 4.796504 3.125377 33 H 6.777332 3.413003 5.101438 4.320110 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249222 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257169 10.606046 6.041051 6.850894 37 H 4.423486 8.746164 11.360714 6.574328 7.303621 38 H 6.770152 10.822074 12.673487 7.979728 8.812390 39 H 7.122453 9.755176 9.735936 5.795221 7.480186 40 H 4.926383 7.377045 7.952746 3.622182 5.632497 41 H 6.561040 4.513746 2.589579 2.251080 3.782800 42 H 8.877449 4.504732 2.597744 5.994053 6.125559 43 H 7.374030 2.555508 4.510054 5.769469 5.444459 44 H 4.150931 2.316398 6.159081 3.361913 2.072229 45 H 3.497182 3.845945 6.772780 2.721318 2.044502 46 H 4.208559 4.651741 5.471372 2.630551 5.189754 47 H 3.463569 4.388964 6.572918 3.945719 5.962608 48 H 4.611335 3.467615 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452107 6.445454 0.000000 9 N 9.194057 11.289192 7.632529 0.000000 10 C 1.321798 1.358184 5.749126 9.975040 0.000000 11 C 2.203554 1.322366 5.676354 11.356402 2.087228 12 C 2.434862 3.603310 3.376454 10.049228 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295819 14 C 4.612014 5.903611 2.477602 10.051376 5.733514 15 C 5.743590 6.945538 3.172207 10.364956 6.792519 16 C 4.717493 6.437261 1.305051 8.894117 5.990986 17 C 6.038065 8.044179 2.306733 7.760541 7.353778 18 C 5.252271 7.378215 1.378668 6.862484 6.559762 19 C 8.260707 10.412929 6.486681 1.163207 9.126222 20 C 5.642869 7.882505 2.462903 5.393135 6.868940 21 C 6.554745 8.806563 3.732658 4.832391 7.735568 22 C 7.280036 9.531832 4.877857 3.510297 8.354279 23 C 7.206580 9.422230 5.089873 2.592217 8.190269 24 C 6.384983 8.561694 4.252117 3.510859 7.372405 25 C 5.551864 7.754290 2.871212 4.833520 6.671739 26 C 4.023916 4.382675 4.427092 11.345553 4.659758 27 C 4.398078 4.502540 5.182016 11.509318 4.788079 28 C 5.483867 5.080344 6.531502 12.822274 5.635631 29 C 6.176473 5.530730 7.208145 13.915481 6.306681 30 C 5.916763 5.429110 6.690576 13.790394 6.209234 31 C 4.909448 4.874156 5.366030 12.572103 5.435023 32 H 2.101052 2.151162 6.370068 9.682548 1.081941 33 H 3.232416 2.149299 6.169744 12.299347 3.147101 34 H 3.261638 5.056507 1.907528 8.163358 4.409254 35 H 5.086753 6.131431 3.322087 10.947835 6.144542 36 H 6.908176 8.932342 3.350784 7.717407 8.207322 37 H 6.921474 9.124516 4.073546 5.635895 8.124808 38 H 8.109805 10.340673 5.835958 3.493170 9.151538 39 H 6.645485 8.712840 4.891961 3.494528 7.514760 40 H 5.142436 7.241764 2.525466 5.647407 6.240635 41 H 4.189416 4.576450 4.923846 10.699614 4.596016 42 H 7.124385 6.257631 8.281162 14.916465 7.132410 43 H 6.713677 6.095001 7.452702 14.704880 6.976500 44 H 3.262705 3.955250 4.086055 10.978986 4.118073 45 H 2.525008 4.187244 2.767007 9.223775 3.752447 46 H 5.647718 6.984984 2.990161 9.638257 6.683347 47 H 6.642694 7.932479 3.470414 10.546369 7.752711 48 H 6.086796 6.954802 4.179248 11.326968 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214494 4.789565 4.817749 3.915583 4.672553 18 C 6.680886 4.387789 4.270168 3.670775 4.346705 19 C 10.393926 8.972059 8.928114 8.919972 9.263387 20 C 7.399986 5.369006 5.282848 4.933551 5.478302 21 C 8.386631 6.411890 6.528380 6.146315 6.769076 22 C 9.268720 7.492012 7.594975 7.344615 7.885200 23 C 9.275043 7.683405 7.629074 7.543388 7.934279 24 C 8.392700 6.839681 6.597963 6.599050 6.872942 25 C 7.414247 5.641177 5.342740 5.237074 5.562512 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751895 3.587976 2.534604 3.622778 3.664327 28 C 4.416127 4.729767 3.809702 4.770120 4.655322 29 C 4.715268 5.090069 4.354538 5.125933 5.093478 30 C 4.372320 4.400175 3.851719 4.424445 4.634195 31 C 3.676390 3.114030 2.564716 3.127938 3.614971 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601235 4.874321 5.925274 34 H 4.413544 2.665743 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131671 5.747489 5.877042 4.951741 5.671675 37 H 8.625552 6.564925 6.820720 6.312900 7.046795 38 H 10.103849 8.352778 8.556534 8.275336 8.863584 39 H 8.645529 7.296844 6.939097 7.074748 7.214824 40 H 6.868789 5.155099 4.627086 4.613640 4.791246 41 H 4.046701 3.828658 2.726203 3.862672 3.817609 42 H 5.547964 6.138367 5.438428 6.176509 6.056793 43 H 5.013812 5.081042 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732846 4.178948 46 H 6.091043 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028544 2.502848 3.717706 1.403228 22 C 5.979266 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764113 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992561 8.553450 12.907453 9.546682 30 C 5.875431 8.224404 7.967954 12.731050 9.097490 31 C 4.534316 6.862769 6.616151 11.491816 7.770047 32 H 6.777138 7.955806 7.073274 8.927366 7.172769 33 H 5.731594 7.623523 7.225563 11.306783 8.092713 34 H 2.423631 4.173433 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741452 2.729871 4.583060 2.163391 38 H 6.866427 5.069176 4.648109 2.675454 3.408065 39 H 6.187451 5.883544 4.634032 2.675956 3.408612 40 H 3.784441 4.035261 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616716 43 H 6.521786 8.787395 8.671921 13.627367 9.876298 44 H 3.380032 5.139838 5.009020 9.885452 6.130866 45 H 2.556541 3.927161 3.540191 8.132906 4.485797 46 H 2.766994 4.796203 4.187644 8.573825 5.083996 47 H 2.690435 4.482109 4.395357 9.435818 5.582034 48 H 3.436360 5.706858 5.403216 10.241556 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036480 9.077455 9.031273 7.922561 6.712386 27 C 8.698282 9.605504 9.359302 8.137002 7.052971 28 C 10.081533 10.988731 10.717730 9.473251 8.413844 29 C 10.846831 11.853708 11.708772 10.518602 9.377762 30 C 10.332355 11.439382 11.457456 10.361839 9.131771 31 C 8.978989 10.110014 10.189889 9.146946 7.885048 32 H 7.948453 8.400359 8.132902 7.369509 6.859027 33 H 9.105691 10.072794 10.137516 9.239040 8.180495 34 H 5.103343 5.998943 5.846432 4.729968 3.535819 35 H 6.804417 8.074366 8.403206 7.546280 6.171288 36 H 2.932190 4.252796 5.275705 5.288977 4.291944 37 H 1.085012 2.132905 3.389740 3.875431 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247794 9.040387 8.663089 7.389023 6.406316 42 H 11.923901 12.919675 12.745668 11.534793 10.415946 43 H 11.065119 12.224343 12.325167 11.275106 10.012322 44 H 7.095367 8.254098 8.567408 7.791191 6.554820 45 H 5.426154 6.526816 6.825768 6.107345 4.917482 46 H 6.440751 7.428331 7.307566 6.150643 4.920075 47 H 6.779485 7.936260 8.091765 7.127060 5.814713 48 H 7.831981 8.935015 8.935039 7.822236 6.540021 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627984 5.616687 6.436701 7.198459 7.208003 33 H 3.174155 3.707426 4.121300 4.109427 3.623703 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302190 8.312497 9.600776 10.033373 9.220648 37 H 8.340761 9.143980 10.514598 11.166469 10.527505 38 H 10.055778 10.629493 12.015085 12.850795 12.390360 39 H 8.144733 8.174149 9.455689 10.593221 10.578457 40 H 5.893490 6.117420 7.455296 8.467900 8.313837 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996887 4.937640 4.995524 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324184 3.653432 4.731986 5.436511 5.219835 47 H 4.007344 4.726428 5.637062 5.957004 5.402465 48 H 2.666407 3.192195 3.926363 4.232193 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472057 0.000000 33 H 3.117166 4.163172 0.000000 34 H 4.434974 5.040312 4.990435 0.000000 35 H 2.835358 7.123706 4.775682 3.474752 0.000000 36 H 7.860925 8.760482 8.544702 5.216189 5.207826 37 H 9.150418 8.403826 9.278506 5.631691 6.818150 38 H 11.044759 9.155415 10.910925 7.022427 8.942672 39 H 9.441219 7.423482 9.517784 5.019204 8.084083 40 H 7.126847 6.494722 7.597347 2.752224 5.630485 41 H 3.369651 5.280840 4.269607 3.172575 4.523808 42 H 3.390748 7.979716 4.876512 6.933496 6.066637 43 H 2.136503 7.996127 4.120423 6.556915 4.579108 44 H 2.813038 5.156231 2.674050 3.644859 2.556627 45 H 4.109387 4.602896 3.785355 2.558479 3.022900 46 H 4.246919 7.426668 6.270241 2.646019 3.063027 47 H 4.426127 8.601575 6.839897 3.874282 2.512202 48 H 3.062285 7.887494 5.749373 3.741843 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312217 0.000000 38 H 4.712216 2.456520 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764149 4.301287 4.959124 2.472274 0.000000 41 H 8.207930 8.804211 10.086101 7.324561 5.426003 42 H 11.096124 12.249520 13.922144 11.567802 9.485742 43 H 9.734639 11.177308 13.144231 11.543738 9.235793 44 H 6.030748 7.107324 9.061391 8.306303 6.113499 45 H 4.832546 5.528721 7.345105 6.678566 4.606648 46 H 5.807122 6.876370 8.453258 6.377338 4.041525 47 H 5.372217 6.965023 8.864982 7.545735 5.158397 48 H 6.703002 8.111955 9.924057 8.087247 5.702681 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995938 4.538483 0.000000 45 H 4.566546 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390633 6.054385 4.766714 4.410454 47 H 4.896113 6.870052 5.981432 4.905123 4.824662 48 H 3.557315 5.128274 4.538815 4.413942 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695216883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000013 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-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 2.29D-15 for 2452 2201. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000016 0.000000713 0.000000307 2 9 0.000000287 0.000001106 0.000000663 3 9 -0.000000452 0.000000355 -0.000000107 4 8 -0.000000151 -0.000000026 -0.000000176 5 7 0.000000691 -0.000000155 0.000000270 6 7 0.000000784 -0.000000626 0.000000285 7 7 0.000000968 -0.000000565 0.000000421 8 7 -0.000000219 0.000000055 -0.000000094 9 7 -0.000000471 -0.000002020 -0.000001191 10 6 0.000000944 -0.000000732 0.000000145 11 6 0.000000948 0.000000008 0.000000523 12 6 0.000000471 0.000000131 0.000000364 13 6 0.000000048 0.000000335 0.000000159 14 6 -0.000000193 0.000000640 0.000000182 15 6 -0.000000616 0.000000808 -0.000000016 16 6 -0.000000102 0.000000444 0.000000074 17 6 -0.000000017 0.000000277 0.000000087 18 6 -0.000000147 -0.000000067 -0.000000050 19 6 -0.000000121 -0.000001862 -0.000000751 20 6 -0.000000187 -0.000000484 -0.000000287 21 6 -0.000000045 -0.000000619 -0.000000390 22 6 -0.000000205 -0.000000988 -0.000000490 23 6 -0.000000421 -0.000001237 -0.000000810 24 6 -0.000000457 -0.000001128 -0.000000932 25 6 -0.000000445 -0.000000730 -0.000000550 26 6 0.000000001 0.000000524 0.000000256 27 6 -0.000000202 0.000000347 0.000000014 28 6 -0.000000249 0.000000530 0.000000094 29 6 -0.000000108 0.000000914 0.000000336 30 6 0.000000097 0.000001095 0.000000503 31 6 0.000000124 0.000000917 0.000000471 32 1 0.000001005 -0.000001138 0.000000114 33 1 0.000000912 0.000000180 0.000000661 34 1 -0.000000168 -0.000000156 -0.000000138 35 1 -0.000000043 0.000000930 0.000000387 36 1 0.000000042 0.000000265 0.000000130 37 1 0.000000142 -0.000000446 -0.000000126 38 1 0.000000043 -0.000001171 -0.000000474 39 1 -0.000000597 -0.000001363 -0.000000935 40 1 -0.000000521 -0.000000622 -0.000000574 41 1 -0.000000319 0.000000051 -0.000000169 42 1 -0.000000146 0.000001042 0.000000375 43 1 0.000000200 0.000001384 0.000000731 44 1 0.000000640 0.000000464 0.000000570 45 1 0.000000526 0.000000058 0.000000372 46 1 -0.000000791 0.000000537 -0.000000243 47 1 -0.000000786 0.000001031 -0.000000018 48 1 -0.000000676 0.000000997 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 RMS 0.000000606 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 0.000000040 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= 3.18D-11 DEPred=-6.37D-12 R=-5.00D+00 Trust test=-5.00D+00 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 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 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-3.21198282D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-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 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85603 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 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 0.000163 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.381016D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979388 6.699117 2 9 0 -1.993586 10.817058 2.790058 3 9 0 2.391082 9.345649 -0.041698 4 8 0 1.083796 8.428310 4.480285 5 7 0 1.110952 11.214349 5.090829 6 7 0 2.125217 10.941049 5.939607 7 7 0 2.681773 12.650531 4.565859 8 7 0 -0.489283 7.380107 6.492276 9 7 0 3.766233 4.199926 11.972470 10 6 0 3.039712 11.827073 5.584908 11 6 0 1.460307 12.231187 4.281569 12 6 0 -0.109733 10.439015 5.114067 13 6 0 -0.053226 9.196318 4.182439 14 6 0 -1.352498 8.344417 4.379583 15 6 0 -1.369604 7.119273 3.455851 16 6 0 -1.475248 7.895610 5.810156 17 6 0 -2.183636 7.277655 8.054228 18 6 0 -0.864002 7.030441 7.772137 19 6 0 2.981162 4.681983 11.262305 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110535 6.363065 10.063675 22 6 0 0.820062 5.787237 10.912892 23 6 0 2.016352 5.273841 10.389999 24 6 0 2.265930 5.345779 9.012361 25 6 0 1.325519 5.921014 8.171985 26 6 0 0.071675 9.646019 2.730613 27 6 0 1.188210 9.284998 1.974456 28 6 0 1.302801 9.709728 0.659453 29 6 0 0.338856 10.493385 0.044095 30 6 0 -0.779688 10.860660 0.785681 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997088 11.884012 6.085692 33 1 0 0.802705 12.631589 3.522676 34 1 0 0.898810 7.980882 5.329979 35 1 0 -2.210899 8.979278 4.143883 36 1 0 -2.733830 7.069999 8.960797 37 1 0 -1.020616 6.776510 10.485655 38 1 0 0.630900 5.740014 11.979866 39 1 0 3.190895 4.948742 8.607951 40 1 0 1.514024 5.969850 7.105424 41 1 0 1.960924 8.672309 2.421531 42 1 0 0.461936 10.806432 -0.986569 43 1 0 -1.566283 11.471868 0.357106 44 1 0 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6.346257 9.526209 4.977267 5.927360 18 C 2.543235 6.358894 8.775636 4.072376 5.347424 19 C 8.188894 11.583014 12.242485 7.976889 9.179139 20 C 3.982879 7.642660 9.472171 4.749097 6.060092 21 C 4.699298 8.734382 10.829241 6.071730 7.053805 22 C 6.073852 9.959725 11.624691 6.958682 7.964582 23 C 6.764698 10.225749 11.204478 6.763509 8.011902 24 C 6.297186 9.316406 9.899020 5.607063 7.152097 25 C 4.981851 7.997051 8.962596 4.469185 6.128535 26 C 5.267916 2.374904 3.627062 2.359779 3.018340 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035932 4.683779 29 C 7.843983 3.617370 2.352932 4.949671 5.156108 30 C 6.931673 2.343710 3.610207 4.799895 4.715285 31 C 5.611304 1.354449 4.068829 3.688062 3.682867 32 H 8.006222 6.920099 6.824035 4.796507 3.125377 33 H 6.777308 3.412990 5.101481 4.320137 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249232 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448641 7.257163 10.606046 6.041049 6.850886 37 H 4.423488 8.746136 11.360692 6.574304 7.303570 38 H 6.770154 10.822055 12.673471 7.979710 8.812356 39 H 7.122450 9.755196 9.735960 5.795247 7.480250 40 H 4.926378 7.377068 7.952773 3.622220 5.632568 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994052 6.125552 43 H 7.374025 2.555508 4.510054 5.769469 5.444450 44 H 4.150910 2.316400 6.159085 3.361913 2.072228 45 H 3.497174 3.845950 6.772778 2.721316 2.044503 46 H 4.208566 4.651744 5.471377 2.630548 5.189757 47 H 3.463581 4.388965 6.572920 3.945718 5.962609 48 H 4.611341 3.467619 4.882064 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452119 6.445468 0.000000 9 N 9.194081 11.289228 7.632528 0.000000 10 C 1.321798 1.358184 5.749142 9.975076 0.000000 11 C 2.203554 1.322366 5.676364 11.356426 2.087228 12 C 2.434862 3.603310 3.376453 10.049230 3.473816 13 C 3.298081 4.422536 2.970542 10.011832 4.295818 14 C 4.612015 5.903615 2.477601 10.051375 5.733516 15 C 5.743587 6.945545 3.172203 10.364950 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038070 8.044173 2.306734 7.760540 7.353782 18 C 5.252281 7.378222 1.378668 6.862484 6.559774 19 C 8.260730 10.412962 6.486681 1.163207 9.126257 20 C 5.642883 7.882519 2.462903 5.393134 6.868959 21 C 6.554728 8.806543 3.732654 4.832391 7.735553 22 C 7.280026 9.531820 4.877854 3.510297 8.354273 23 C 7.206600 9.422258 5.089872 2.592218 8.190299 24 C 6.385035 8.561758 4.252119 3.510859 7.372472 25 C 5.551917 7.754351 2.871216 4.833520 6.671802 26 C 4.023901 4.382675 4.427092 11.345555 4.659747 27 C 4.398058 4.502546 5.182016 11.509320 4.788065 28 C 5.483844 5.080344 6.531503 12.822276 5.635611 29 C 6.176451 5.530723 7.208145 13.915483 6.306659 30 C 5.916746 5.429097 6.690576 13.790396 6.209215 31 C 4.909435 4.874146 5.366030 12.572104 5.435009 32 H 2.101052 2.151162 6.370086 9.682594 1.081941 33 H 3.232416 2.149299 6.169751 12.299368 3.147101 34 H 3.261643 5.056527 1.907529 8.163359 4.409267 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908181 8.932333 3.350784 7.717404 8.207324 37 H 6.921431 9.124461 4.073539 5.635896 8.124762 38 H 8.109777 10.340640 5.835954 3.493171 9.151511 39 H 6.645561 8.712937 4.891966 3.494528 7.514857 40 H 5.142520 7.241860 2.525473 5.647407 6.240733 41 H 4.189396 4.576464 4.923847 10.699616 4.596006 42 H 7.124362 6.257622 8.281162 14.916467 7.132387 43 H 6.713662 6.094984 7.452701 14.704882 6.976479 44 H 3.262708 3.955245 4.086050 10.978985 4.118073 45 H 2.525014 4.187244 2.767007 9.223773 3.752451 46 H 5.647714 6.984996 2.990156 9.638249 6.683350 47 H 6.642693 7.932484 3.470411 10.546363 7.752713 48 H 6.086788 6.954805 4.179245 11.326961 6.993730 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392792 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901006 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969525 2.522588 1.504339 2.481252 17 C 7.214482 4.789553 4.817745 3.915583 4.672558 18 C 6.680886 4.387782 4.270166 3.670775 4.346705 19 C 10.393948 8.972060 8.928114 8.919971 9.263382 20 C 7.399992 5.369001 5.282846 4.933550 5.478301 21 C 8.386605 6.411862 6.528364 6.146310 6.769079 22 C 9.268702 7.491990 7.594963 7.344611 7.885201 23 C 9.275061 7.683405 7.629074 7.543387 7.934274 24 C 8.392751 6.839702 6.597976 6.599052 6.872931 25 C 7.414296 5.641200 5.342755 5.237077 5.562502 26 C 3.319165 2.518453 1.525002 2.538019 2.997949 27 C 3.751912 3.587975 2.534604 3.622778 3.664329 28 C 4.416140 4.729767 3.809702 4.770121 4.655325 29 C 4.715273 5.090069 4.354538 5.125933 5.093481 30 C 4.372317 4.400176 3.851719 4.424445 4.634197 31 C 3.676387 3.114031 2.564716 3.127938 3.614973 32 H 3.132195 4.460723 5.220260 6.637591 7.643309 33 H 1.081055 2.858750 3.601249 4.874324 5.925286 34 H 4.413563 2.665744 1.923670 2.470586 3.066010 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131656 5.747476 5.877038 4.951741 5.671681 37 H 8.625495 6.564877 6.820693 6.312891 7.046802 38 H 10.103812 8.352745 8.556515 8.275330 8.863588 39 H 8.645607 7.296880 6.939120 7.074753 7.214810 40 H 6.868871 5.155145 4.627117 4.613646 4.791228 41 H 4.046724 3.828657 2.726203 3.862673 3.817611 42 H 5.547968 6.138368 5.438428 6.176510 6.056796 43 H 5.013803 5.081043 4.701132 5.099703 5.346587 44 H 2.717326 1.091099 2.189646 2.811381 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178950 46 H 6.091057 4.227280 2.788534 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882899 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433011 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597312 2.535712 1.469441 4.229928 0.000000 21 C 4.722664 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452352 2.424894 23 C 6.327708 5.206822 4.270279 1.429011 2.800917 24 C 5.545463 4.944573 3.764667 2.452433 2.425319 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853927 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546681 30 C 5.875430 8.224401 7.967951 12.731051 9.097488 31 C 4.534315 6.862764 6.616149 11.491817 7.770045 32 H 6.777148 7.955816 7.073291 8.927409 7.172794 33 H 5.731591 7.623504 7.225558 11.306801 8.092715 34 H 2.423632 4.173432 3.158319 7.100100 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829013 2.741459 2.729870 4.583061 2.163391 38 H 6.866424 5.069180 4.648109 2.675454 3.408064 39 H 6.187453 5.883539 4.634031 2.675956 3.408612 40 H 3.784444 4.035254 2.687819 4.592467 2.152602 41 H 4.888079 7.130898 6.269364 9.753095 6.897772 42 H 7.643366 10.059191 9.629702 13.924449 10.616715 43 H 6.521784 8.787391 8.671918 13.627367 9.876296 44 H 3.380023 5.139818 5.009007 9.885450 6.130856 45 H 2.556541 3.927149 3.540183 8.132903 4.485790 46 H 2.766994 4.796208 4.187644 8.573818 5.083993 47 H 2.690436 4.482118 4.395359 9.435813 5.582034 48 H 3.436360 5.706863 5.403216 10.241551 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036466 9.077443 9.031273 7.922574 6.712400 27 C 8.698269 9.605493 9.359303 8.137016 7.052985 28 C 10.081520 10.988720 10.717731 9.473264 8.413858 29 C 10.846818 11.853697 11.708772 10.518614 9.377775 30 C 10.332341 11.439371 11.457456 10.361851 9.131784 31 C 8.978974 10.110002 10.189889 9.146958 7.885060 32 H 7.948444 8.400358 8.132941 7.369585 6.859099 33 H 9.105661 10.072772 10.137530 9.239085 8.180539 34 H 5.103331 5.998933 5.846432 4.729981 3.535836 35 H 6.804413 8.074362 8.403206 7.546283 6.171291 36 H 2.932196 4.252799 5.275702 5.288970 4.291936 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875421 3.411257 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247782 9.040377 8.663090 7.389037 6.406331 42 H 11.923888 12.919664 12.745668 11.534805 10.415958 43 H 11.065105 12.224331 12.325167 11.275117 10.012334 44 H 7.095335 8.254072 8.567403 7.791206 6.554836 45 H 5.426123 6.526790 6.825763 6.107363 4.917502 46 H 6.440755 7.428332 7.307559 6.150629 4.920061 47 H 6.779497 7.936268 8.091760 7.127044 5.814696 48 H 7.831982 8.935015 8.935033 7.822227 6.540011 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627969 5.616666 6.436674 7.198430 7.207978 33 H 3.174177 3.707462 4.121336 4.109452 3.623713 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600774 10.033371 9.220645 37 H 8.340735 9.143956 10.514575 11.166445 10.527479 38 H 10.055760 10.629475 12.015067 12.850777 12.390341 39 H 8.144756 8.174174 9.455713 10.593244 10.578478 40 H 5.893519 6.117450 7.455323 8.467925 8.313861 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995528 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324187 3.653436 4.731991 5.436515 5.219839 47 H 4.007345 4.726430 5.637063 5.957006 5.402466 48 H 2.666408 3.192195 3.926365 4.232196 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472040 0.000000 33 H 3.117173 4.163172 0.000000 34 H 4.434974 5.040323 4.990457 0.000000 35 H 2.835357 7.123707 4.775676 3.474753 0.000000 36 H 7.860921 8.760491 8.544678 5.216188 5.207827 37 H 9.150392 8.403785 9.278444 5.631670 6.818140 38 H 11.044741 9.155393 10.910884 7.022412 8.942667 39 H 9.441241 7.423591 9.517858 5.019226 8.084090 40 H 7.126872 6.494826 7.597422 2.752262 5.630492 41 H 3.369651 5.280822 4.269647 3.172574 4.523808 42 H 3.390748 7.979684 4.876536 6.933496 6.066636 43 H 2.136503 7.996102 4.120423 6.556915 4.579106 44 H 2.813042 5.156232 2.674039 3.644859 2.556623 45 H 4.109389 4.602901 3.785350 2.558478 3.022906 46 H 4.246923 7.426668 6.270261 2.646014 3.063027 47 H 4.426128 8.601576 6.839904 3.874279 2.512201 48 H 3.062287 7.887487 5.749388 3.741838 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312235 0.000000 38 H 4.712224 2.456521 0.000000 39 H 6.302904 4.960175 4.306913 0.000000 40 H 4.764137 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804188 10.086084 7.324587 5.426035 42 H 11.096122 12.249496 13.922126 11.567824 9.485766 43 H 9.734635 11.177283 13.144212 11.543759 9.235816 44 H 6.030727 7.107271 9.061353 8.306334 6.113536 45 H 4.832533 5.528668 7.345068 6.678598 4.606692 46 H 5.807128 6.876378 8.453262 6.377318 4.041501 47 H 5.372228 6.965043 8.864996 7.545710 5.158365 48 H 6.703008 8.111959 9.924059 8.087234 5.702666 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995943 4.538487 0.000000 45 H 4.566542 7.201887 6.089709 1.771813 0.000000 46 H 3.494523 6.390638 6.054388 4.766711 4.410452 47 H 4.896114 6.870053 5.981434 4.905118 4.824664 48 H 3.557314 5.128277 4.538818 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693156495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000022 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 3.55D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3612 3446. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3643 726. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000038 0.000000716 0.000000315 2 9 0.000000357 0.000001085 0.000000664 3 9 -0.000000419 0.000000339 -0.000000117 4 8 -0.000000139 -0.000000065 -0.000000016 5 7 0.000000783 -0.000000085 0.000000466 6 7 0.000000644 -0.000000588 0.000000085 7 7 0.000001093 -0.000000438 0.000000387 8 7 -0.000000123 0.000000029 -0.000000032 9 7 -0.000000358 -0.000002083 -0.000001095 10 6 0.000000945 -0.000000799 0.000000308 11 6 0.000000779 -0.000000272 0.000000387 12 6 0.000000522 0.000000267 0.000000382 13 6 0.000000006 0.000000283 0.000000164 14 6 -0.000000164 0.000000646 0.000000148 15 6 -0.000000674 0.000000829 -0.000000045 16 6 -0.000000261 0.000000487 0.000000142 17 6 -0.000000007 0.000000262 0.000000094 18 6 -0.000000106 -0.000000056 -0.000000141 19 6 -0.000000543 -0.000001602 -0.000001117 20 6 -0.000000201 -0.000000471 -0.000000406 21 6 -0.000000024 -0.000000679 -0.000000256 22 6 -0.000000075 -0.000001076 -0.000000508 23 6 -0.000000226 -0.000001337 -0.000000751 24 6 -0.000000436 -0.000001143 -0.000000663 25 6 -0.000000399 -0.000000709 -0.000000544 26 6 -0.000000021 0.000000535 0.000000172 27 6 -0.000000226 0.000000343 0.000000046 28 6 -0.000000267 0.000000556 0.000000052 29 6 -0.000000099 0.000000891 0.000000327 30 6 0.000000058 0.000001098 0.000000574 31 6 0.000000108 0.000000906 0.000000460 32 1 0.000001041 -0.000001124 0.000000139 33 1 0.000000937 0.000000205 0.000000636 34 1 -0.000000164 -0.000000105 -0.000000197 35 1 -0.000000017 0.000000933 0.000000393 36 1 -0.000000022 0.000000276 0.000000124 37 1 0.000000113 -0.000000492 -0.000000119 38 1 0.000000001 -0.000001185 -0.000000525 39 1 -0.000000626 -0.000001301 -0.000000954 40 1 -0.000000490 -0.000000604 -0.000000560 41 1 -0.000000343 0.000000061 -0.000000172 42 1 -0.000000149 0.000001054 0.000000358 43 1 0.000000207 0.000001391 0.000000716 44 1 0.000000644 0.000000447 0.000000623 45 1 0.000000526 0.000000034 0.000000299 46 1 -0.000000776 0.000000533 -0.000000234 47 1 -0.000000769 0.000001033 -0.000000026 48 1 -0.000000677 0.000000974 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002083 RMS 0.000000605 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 0.000000035 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -5.41D-11 DEPred=-1.38D-11 R= 3.92D+00 Trust test= 3.92D+00 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 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 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-2.50087808D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002344 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 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2.09545 A59 2.09359 0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 0.00000 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0.00684 D84 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11695 -0.00000 0.00000 -0.00000 -0.00000 -3.11695 D88 0.01525 -0.00000 0.00000 -0.00000 -0.00000 0.01525 D89 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D91 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D92 -3.13162 -0.00000 0.00000 -0.00000 -0.00000 -3.13162 D93 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D94 0.00358 -0.00000 0.00000 -0.00000 -0.00000 0.00358 D95 -0.00368 -0.00000 0.00000 0.00000 0.00000 -0.00368 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13291 -0.00000 0.00000 0.00000 0.00000 -3.13291 D99 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D100 0.00489 -0.00000 0.00000 0.00000 0.00000 0.00489 D101 -3.12897 -0.00000 0.00000 0.00000 0.00000 -3.12897 D102 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0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-1.085230D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979386 6.699118 2 9 0 -1.993587 10.817063 2.790059 3 9 0 2.391071 9.345639 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110960 11.214344 5.090829 6 7 0 2.125212 10.941048 5.939622 7 7 0 2.681801 12.650504 4.565856 8 7 0 -0.489284 7.380114 6.492279 9 7 0 3.766241 4.199940 11.972470 10 6 0 3.039719 11.827057 5.584921 11 6 0 1.460334 12.231167 4.281557 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277651 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981167 4.681995 11.262305 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110552 6.363031 10.063671 22 6 0 0.820047 5.787205 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265951 5.345823 9.012367 25 6 0 1.325538 5.921055 8.171990 26 6 0 0.071671 9.646019 2.730611 27 6 0 1.188203 9.284994 1.974452 28 6 0 1.302793 9.709722 0.659448 29 6 0 0.338848 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883995 6.085716 33 1 0 0.802745 12.631563 3.522650 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979287 4.143888 36 1 0 -2.733835 7.069992 8.960795 37 1 0 -1.020649 6.776443 10.485649 38 1 0 0.630871 5.739953 11.979858 39 1 0 3.190930 4.948816 8.607960 40 1 0 1.514056 5.969917 7.105433 41 1 0 1.960916 8.672303 2.421527 42 1 0 0.461927 10.806426 -0.986573 43 1 0 -1.566287 11.471870 0.357105 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251924 10.115142 6.146428 46 1 0 -0.489830 6.497034 3.635493 47 1 0 -2.264919 6.519245 3.637495 48 1 0 -1.371370 7.427252 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927242 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639108 4.246559 4.795711 0.000000 5 N 5.446913 3.884533 5.610138 2.852276 0.000000 6 N 5.938296 5.186486 6.196150 3.086756 1.350499 7 N 7.632946 5.326746 5.677700 4.515292 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349247 12.699552 13.141906 9.011521 10.178868 10 C 7.218612 5.845128 6.183616 4.073984 2.083184 11 C 6.596212 4.019183 5.280449 3.826615 1.345701 12 C 4.088699 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008576 5.879165 2.439818 3.848501 15 C 3.715551 3.808704 5.597530 2.963482 5.059244 16 C 1.737249 4.233738 7.162075 2.932752 4.268475 17 C 1.714649 6.346261 9.526209 4.977269 5.927366 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242484 7.976887 9.179127 20 C 3.982879 7.642662 9.472171 4.749097 6.060089 21 C 4.699297 8.734395 10.829251 6.071742 7.053828 22 C 6.073851 9.959736 11.624700 6.958692 7.964598 23 C 6.764699 10.225750 11.204477 6.763508 8.011893 24 C 6.297188 9.316396 9.899009 5.607050 7.152062 25 C 4.981853 7.997041 8.962584 4.469169 6.128500 26 C 5.267918 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611307 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920110 6.824063 4.796505 3.125377 33 H 6.777328 3.413002 5.101442 4.320113 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850893 37 H 4.423486 8.746161 11.360711 6.574325 7.303616 38 H 6.770153 10.822072 12.673486 7.979726 8.812387 39 H 7.122453 9.755178 9.735939 5.795224 7.480195 40 H 4.926382 7.377048 7.952750 3.622187 5.632506 41 H 6.561040 4.513746 2.589579 2.251080 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150927 2.316398 6.159082 3.361913 2.072229 45 H 3.497180 3.845946 6.772779 2.721318 2.044502 46 H 4.208560 4.651741 5.471373 2.630550 5.189754 47 H 3.463571 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452109 6.445456 0.000000 9 N 9.194061 11.289197 7.632529 0.000000 10 C 1.321798 1.358184 5.749128 9.975045 0.000000 11 C 2.203554 1.322366 5.676356 11.356406 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298086 4.422531 2.970542 10.011832 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733514 15 C 5.743590 6.945539 3.172206 10.364955 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038065 8.044178 2.306733 7.760541 7.353778 18 C 5.252272 7.378216 1.378668 6.862484 6.559763 19 C 8.260711 10.412934 6.486681 1.163207 9.126228 20 C 5.642871 7.882507 2.462903 5.393135 6.868943 21 C 6.554743 8.806561 3.732658 4.832391 7.735567 22 C 7.280035 9.531831 4.877856 3.510297 8.354279 23 C 7.206583 9.422234 5.089873 2.592218 8.190274 24 C 6.384990 8.561703 4.252117 3.510859 7.372415 25 C 5.551871 7.754298 2.871213 4.833520 6.671747 26 C 4.023915 4.382674 4.427092 11.345554 4.659757 27 C 4.398076 4.502540 5.182016 11.509318 4.788078 28 C 5.483865 5.080343 6.531503 12.822275 5.635629 29 C 6.176471 5.530729 7.208145 13.915482 6.306679 30 C 5.916761 5.429109 6.690577 13.790395 6.209232 31 C 4.909447 4.874154 5.366030 12.572104 5.435022 32 H 2.101052 2.151162 6.370070 9.682555 1.081941 33 H 3.232416 2.149299 6.169745 12.299351 3.147101 34 H 3.261639 5.056509 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144542 36 H 6.908176 8.932341 3.350784 7.717407 8.207321 37 H 6.921469 9.124509 4.073545 5.635895 8.124803 38 H 8.109802 10.340670 5.835957 3.493170 9.151536 39 H 6.645496 8.712853 4.891962 3.494528 7.514774 40 H 5.142447 7.241776 2.525467 5.647407 6.240649 41 H 4.189414 4.576451 4.923846 10.699615 4.596015 42 H 7.124382 6.257630 8.281162 14.916466 7.132408 43 H 6.713676 6.094999 7.452702 14.704881 6.976498 44 H 3.262706 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752448 46 H 5.647718 6.984985 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470413 10.546368 7.752711 48 H 6.086796 6.954802 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789563 4.817748 3.915583 4.672554 18 C 6.680886 4.387789 4.270168 3.670775 4.346705 19 C 10.393929 8.972060 8.928114 8.919972 9.263386 20 C 7.399987 5.369006 5.282848 4.933551 5.478302 21 C 8.386629 6.411887 6.528378 6.146314 6.769076 22 C 9.268718 7.492010 7.594974 7.344615 7.885200 23 C 9.275047 7.683406 7.629075 7.543388 7.934278 24 C 8.392707 6.839684 6.597965 6.599050 6.872940 25 C 7.414253 5.641181 5.342742 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751896 3.587976 2.534604 3.622778 3.664327 28 C 4.416127 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874321 5.925275 34 H 4.413546 2.665743 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131669 5.747487 5.877042 4.951741 5.671676 37 H 8.625546 6.564919 6.820717 6.312899 7.046796 38 H 10.103845 8.352775 8.556532 8.275335 8.863584 39 H 8.645539 7.296849 6.939100 7.074749 7.214822 40 H 6.868799 5.155106 4.627090 4.613641 4.791243 41 H 4.046703 3.828658 2.726203 3.862672 3.817610 42 H 5.547964 6.138367 5.438428 6.176509 6.056794 43 H 5.013810 5.081042 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732847 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403227 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764667 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290604 6.763102 27 C 4.872063 7.236188 6.550398 10.519816 7.365668 28 C 6.126853 8.529533 7.903411 11.853926 8.745429 29 C 6.579276 8.992560 8.553450 12.907454 9.546682 30 C 5.875430 8.224403 7.967953 12.731051 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955807 7.073276 8.927372 7.172773 33 H 5.731593 7.623520 7.225563 11.306786 8.092714 34 H 2.423631 4.173432 3.158320 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940728 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888079 7.130898 6.269364 9.753094 6.897771 42 H 7.643366 10.059193 9.629703 13.924448 10.616716 43 H 6.521785 8.787394 8.671920 13.627367 9.876298 44 H 3.380031 5.139835 5.009019 9.885453 6.130865 45 H 2.556541 3.927159 3.540190 8.132906 4.485797 46 H 2.766994 4.796203 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435817 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036479 9.077454 9.031274 7.922563 6.712388 27 C 8.698281 9.605503 9.359302 8.137004 7.052973 28 C 10.081532 10.988730 10.717731 9.473253 8.413846 29 C 10.846830 11.853707 11.708772 10.518604 9.377764 30 C 10.332354 11.439381 11.457456 10.361841 9.131773 31 C 8.978987 10.110013 10.189889 9.146948 7.885049 32 H 7.948452 8.400359 8.132908 7.369520 6.859037 33 H 9.105688 10.072792 10.137519 9.239046 8.180501 34 H 5.103342 5.998942 5.846432 4.729970 3.535821 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932190 4.252797 5.275705 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247793 9.040386 8.663089 7.389025 6.406318 42 H 11.923900 12.919674 12.745668 11.534794 10.415947 43 H 11.065117 12.224342 12.325168 11.275107 10.012324 44 H 7.095363 8.254096 8.567408 7.791193 6.554822 45 H 5.426151 6.526813 6.825768 6.107348 4.917485 46 H 6.440751 7.428331 7.307564 6.150641 4.920073 47 H 6.779486 7.936260 8.091763 7.127057 5.814710 48 H 7.831980 8.935015 8.935037 7.822234 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627983 5.616685 6.436699 7.198456 7.208000 33 H 3.174157 3.707428 4.121303 4.109428 3.623703 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302190 8.312496 9.600775 10.033373 9.220648 37 H 8.340758 9.143977 10.514596 11.166467 10.527502 38 H 10.055776 10.629491 12.015083 12.850793 12.390358 39 H 8.144736 8.174153 9.455692 10.593224 10.578460 40 H 5.893494 6.117424 7.455300 8.467903 8.313840 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995525 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653433 4.731987 5.436512 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163173 0.000000 34 H 4.434974 5.040313 4.990437 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760482 8.544699 5.216189 5.207826 37 H 9.150415 8.403821 9.278499 5.631689 6.818149 38 H 11.044757 9.155413 10.910921 7.022425 8.942672 39 H 9.441222 7.423497 9.517794 5.019207 8.084084 40 H 7.126850 6.494736 7.597356 2.752229 5.630485 41 H 3.369651 5.280839 4.269611 3.172575 4.523807 42 H 3.390748 7.979712 4.876513 6.933496 6.066637 43 H 2.136503 7.996124 4.120423 6.556915 4.579108 44 H 2.813039 5.156231 2.674049 3.644859 2.556626 45 H 4.109387 4.602896 3.785355 2.558479 3.022901 46 H 4.246920 7.426668 6.270242 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749374 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312219 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302913 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804208 10.086099 7.324564 5.426007 42 H 11.096124 12.249517 13.922142 11.567805 9.485745 43 H 9.734638 11.177306 13.144229 11.543741 9.235796 44 H 6.030745 7.107318 9.061387 8.306307 6.113504 45 H 4.832544 5.528715 7.345101 6.678570 4.606654 46 H 5.807123 6.876370 8.453258 6.377334 4.041521 47 H 5.372218 6.965025 8.864983 7.545731 5.158392 48 H 6.703003 8.111956 9.924057 8.087245 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494520 6.390634 6.054385 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824662 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1694935719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 2930. 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 586. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2213 1157. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000044 0.000000692 0.000000317 2 9 0.000000271 0.000001111 0.000000675 3 9 -0.000000470 0.000000361 -0.000000095 4 8 -0.000000135 -0.000000028 -0.000000200 5 7 0.000000521 -0.000000157 0.000000163 6 7 0.000000945 -0.000000663 0.000000440 7 7 0.000000860 -0.000000668 0.000000451 8 7 -0.000000165 0.000000060 -0.000000166 9 7 -0.000000409 -0.000002058 -0.000001135 10 6 0.000000938 -0.000000653 0.000000054 11 6 0.000001176 0.000000154 0.000000534 12 6 0.000000409 0.000000035 0.000000349 13 6 0.000000060 0.000000334 0.000000177 14 6 -0.000000186 0.000000639 0.000000209 15 6 -0.000000610 0.000000805 -0.000000008 16 6 -0.000000181 0.000000470 0.000000029 17 6 -0.000000064 0.000000291 0.000000069 18 6 -0.000000222 -0.000000072 0.000000042 19 6 -0.000000440 -0.000001667 -0.000001043 20 6 -0.000000177 -0.000000481 -0.000000281 21 6 -0.000000035 -0.000000637 -0.000000305 22 6 -0.000000005 -0.000001076 -0.000000563 23 6 -0.000000313 -0.000001303 -0.000000692 24 6 -0.000000478 -0.000001151 -0.000000715 25 6 -0.000000356 -0.000000774 -0.000000551 26 6 -0.000000006 0.000000525 0.000000278 27 6 -0.000000164 0.000000338 -0.000000022 28 6 -0.000000253 0.000000536 0.000000079 29 6 -0.000000107 0.000000908 0.000000352 30 6 0.000000121 0.000001089 0.000000478 31 6 0.000000103 0.000000943 0.000000447 32 1 0.000000967 -0.000001150 0.000000103 33 1 0.000000893 0.000000164 0.000000664 34 1 -0.000000173 -0.000000163 -0.000000119 35 1 -0.000000041 0.000000933 0.000000385 36 1 0.000000058 0.000000265 0.000000126 37 1 0.000000126 -0.000000431 -0.000000137 38 1 0.000000023 -0.000001155 -0.000000516 39 1 -0.000000637 -0.000001341 -0.000000950 40 1 -0.000000535 -0.000000612 -0.000000606 41 1 -0.000000317 0.000000048 -0.000000163 42 1 -0.000000148 0.000001039 0.000000384 43 1 0.000000200 0.000001381 0.000000737 44 1 0.000000634 0.000000487 0.000000556 45 1 0.000000530 0.000000058 0.000000403 46 1 -0.000000791 0.000000537 -0.000000244 47 1 -0.000000787 0.000001033 -0.000000017 48 1 -0.000000677 0.000001002 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000046 Search for a local minimum. Step number 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= 2.18D-11 DEPred=-1.09D-11 R=-2.01D+00 Trust test=-2.01D+00 RLast= 7.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 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= -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-3.77992566D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-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 3.28292 -0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 -0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11215 A5 2.25732 0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 0.00000 0.00000 0.00000 0.00000 2.14388 A41 2.15705 0.00000 0.00000 -0.00000 -0.00000 2.15705 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 0.00000 -0.00000 -0.00000 2.24930 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11524 -0.00000 0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07542 0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09904 -0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 -0.00000 0.00000 -0.00000 -0.00000 2.09545 A59 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A60 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A66 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10125 0.00000 0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 -0.00000 0.00000 0.00000 0.00000 2.06962 A73 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A74 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A75 2.06190 0.00000 0.00000 -0.00000 -0.00000 2.06190 A76 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A77 2.11967 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-3.13235 0.00000 0.00000 0.00000 0.00000 -3.13235 D12 -3.11433 0.00000 0.00000 -0.00000 -0.00000 -3.11433 D13 0.03879 -0.00000 0.00000 -0.00000 -0.00000 0.03879 D14 -1.55501 0.00000 0.00000 0.00001 0.00001 -1.55499 D15 2.58200 0.00000 0.00000 0.00002 0.00002 2.58201 D16 0.54350 0.00000 0.00000 0.00002 0.00002 0.54352 D17 1.55411 0.00000 0.00000 0.00002 0.00002 1.55413 D18 -0.59207 0.00000 0.00000 0.00002 0.00002 -0.59205 D19 -2.63056 0.00000 0.00000 0.00002 0.00002 -2.63054 D20 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00194 -0.00000 0.00000 -0.00000 -0.00000 0.00194 D25 3.13150 -0.00000 0.00000 0.00000 0.00000 3.13150 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12396 -0.00000 0.00000 -0.00001 -0.00001 -3.12396 D28 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D30 0.92915 0.00000 0.00000 0.00001 0.00001 0.92916 D31 3.04369 0.00000 0.00000 0.00001 0.00001 3.04370 D32 -1.12534 0.00000 0.00000 0.00001 0.00001 -1.12533 D33 3.05757 0.00000 0.00000 0.00001 0.00001 3.05758 D34 -1.11107 0.00000 0.00000 0.00001 0.00001 -1.11106 D35 1.00308 0.00000 0.00000 0.00001 0.00001 1.00309 D36 -1.13879 -0.00000 0.00000 0.00001 0.00001 -1.13878 D37 0.97575 0.00000 0.00000 0.00001 0.00001 0.97576 D38 3.08990 0.00000 0.00000 0.00001 0.00001 3.08991 D39 -1.05793 0.00000 0.00000 0.00000 0.00000 -1.05793 D40 1.07178 0.00000 0.00000 0.00000 0.00000 1.07178 D41 3.13584 -0.00000 0.00000 0.00000 0.00000 3.13584 D42 3.11586 0.00000 0.00000 0.00000 0.00000 3.11586 D43 -1.03762 0.00000 0.00000 0.00000 0.00000 -1.03761 D44 1.02644 -0.00000 0.00000 0.00000 0.00000 1.02645 D45 1.00841 0.00000 0.00000 0.00000 0.00000 1.00841 D46 3.13812 0.00000 0.00000 0.00000 0.00000 3.13812 D47 -1.08101 -0.00000 0.00000 0.00000 0.00000 -1.08100 D48 -0.01089 -0.00000 0.00000 -0.00000 -0.00000 -0.01089 D49 -3.13946 0.00000 0.00000 -0.00000 -0.00000 -3.13946 D50 2.07147 0.00000 0.00000 -0.00000 -0.00000 2.07147 D51 -1.05710 0.00000 0.00000 -0.00000 -0.00000 -1.05710 D52 -2.10969 -0.00000 0.00000 -0.00000 -0.00000 -2.10969 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00833 -0.00000 0.00000 0.00000 0.00000 1.00833 D55 3.10322 -0.00000 0.00000 0.00000 0.00000 3.10322 D56 -1.09004 -0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13136 0.00000 0.00000 0.00000 0.00000 -1.13136 D58 0.96352 0.00000 0.00000 0.00000 0.00000 0.96352 D59 3.05346 0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08729 -0.00000 0.00000 0.00000 0.00000 3.08729 D61 -1.10100 -0.00000 0.00000 0.00000 0.00000 -1.10100 D62 0.98893 -0.00000 0.00000 0.00000 0.00000 0.98893 D63 2.36269 -0.00000 0.00000 -0.00001 -0.00001 2.36267 D64 -0.80738 -0.00000 0.00000 -0.00001 -0.00001 -0.80739 D65 -1.76930 -0.00000 0.00000 -0.00001 -0.00001 -1.76932 D66 1.34381 -0.00000 0.00000 -0.00001 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0.00000 3.13969 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11695 0.00000 0.00000 0.00000 0.00000 -3.11695 D88 0.01525 0.00000 0.00000 0.00000 0.00000 0.01525 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D94 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D95 -0.00368 0.00000 0.00000 -0.00000 -0.00000 -0.00368 D96 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13291 0.00000 0.00000 -0.00000 -0.00000 -3.13291 D99 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D100 0.00489 0.00000 0.00000 -0.00000 -0.00000 0.00489 D101 -3.12897 0.00000 0.00000 -0.00000 -0.00000 -3.12897 D102 0.01324 0.00000 0.00000 -0.00000 -0.00000 0.01324 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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=-1.547208D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965469 7.979391 6.699118 2 9 0 -1.993586 10.817056 2.790058 3 9 0 2.391085 9.345651 -0.041696 4 8 0 1.083797 8.428310 4.480285 5 7 0 1.110950 11.214350 5.090829 6 7 0 2.125217 10.941052 5.939604 7 7 0 2.681767 12.650538 4.565858 8 7 0 -0.489283 7.380105 6.492276 9 7 0 3.766230 4.199921 11.972469 10 6 0 3.039709 11.827078 5.584904 11 6 0 1.460301 12.231191 4.281569 12 6 0 -0.109733 10.439014 5.114067 13 6 0 -0.053225 9.196318 4.182439 14 6 0 -1.352497 8.344415 4.379582 15 6 0 -1.369601 7.119271 3.455852 16 6 0 -1.475247 7.895609 5.810156 17 6 0 -2.183635 7.277657 8.054229 18 6 0 -0.864002 7.030441 7.772138 19 6 0 2.981160 4.681979 11.262304 20 6 0 0.123673 6.433769 8.681939 21 6 0 -0.110532 6.363072 10.063676 22 6 0 0.820065 5.787242 10.912892 23 6 0 2.016351 5.273838 10.389998 24 6 0 2.265926 5.345769 9.012360 25 6 0 1.325515 5.921006 8.171984 26 6 0 0.071676 9.646019 2.730613 27 6 0 1.188212 9.284998 1.974457 28 6 0 1.302803 9.709729 0.659454 29 6 0 0.338858 10.493385 0.044096 30 6 0 -0.779687 10.860659 0.785682 31 6 0 -0.892152 10.436132 2.099934 32 1 0 3.997086 11.884019 6.085687 33 1 0 0.802697 12.631593 3.522678 34 1 0 0.898810 7.980881 5.329979 35 1 0 -2.210898 8.979276 4.143882 36 1 0 -2.733829 7.070003 8.960798 37 1 0 -1.020609 6.776523 10.485657 38 1 0 0.630906 5.740025 11.979868 39 1 0 3.190887 4.948725 8.607949 40 1 0 1.514017 5.969836 7.105422 41 1 0 1.960926 8.672310 2.421532 42 1 0 0.461938 10.806433 -0.986568 43 1 0 -1.566281 11.471868 0.357106 44 1 0 -0.941656 11.087912 4.835978 45 1 0 -0.251920 10.115133 6.146432 46 1 0 -0.489817 6.497028 3.635494 47 1 0 -2.264906 6.519235 3.637489 48 1 0 -1.371355 7.427244 2.407449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927236 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795710 0.000000 5 N 5.446903 3.884525 5.610133 2.852284 0.000000 6 N 5.938299 5.186478 6.196123 3.086752 1.350499 7 N 7.632935 5.326729 5.677705 4.515311 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384774 9 N 9.349246 12.699552 13.141907 9.011522 10.178885 10 C 7.218611 5.845115 6.183594 4.073991 2.083184 11 C 6.596195 4.019169 5.280467 3.826637 1.345701 12 C 4.088687 3.015433 5.833647 2.422628 1.446290 13 C 4.036799 2.886264 4.882650 1.404054 2.500587 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715558 3.808707 5.597532 2.963479 5.059245 16 C 1.737249 4.233736 7.162075 2.932752 4.268477 17 C 1.714649 6.346255 9.526209 4.977267 5.927359 18 C 2.543234 6.358894 8.775636 4.072376 5.347425 19 C 8.188894 11.583014 12.242485 7.976889 9.179143 20 C 3.982879 7.642660 9.472171 4.749097 6.060095 21 C 4.699298 8.734380 10.829239 6.071728 7.053803 22 C 6.073852 9.959724 11.624689 6.958680 7.964581 23 C 6.764698 10.225749 11.204478 6.763509 8.011906 24 C 6.297185 9.316408 9.899023 5.607065 7.152106 25 C 4.981850 7.997054 8.962599 4.469188 6.128544 26 C 5.267915 2.374904 3.627062 2.359779 3.018339 27 C 6.424959 3.624395 2.348501 2.650282 3.666080 28 C 7.595377 4.078214 1.344813 4.035932 4.683778 29 C 7.843982 3.617370 2.352932 4.949671 5.156106 30 C 6.931672 2.343710 3.610207 4.799895 4.715283 31 C 5.611303 1.354449 4.068829 3.688062 3.682865 32 H 8.006222 6.920096 6.824030 4.796508 3.125377 33 H 6.777302 3.412986 5.101486 4.320141 2.136046 34 H 4.099658 4.781322 5.739719 0.977953 3.249234 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448641 7.257162 10.606047 6.041048 6.850884 37 H 4.423488 8.746133 11.360689 6.574300 7.303563 38 H 6.770155 10.822052 12.673468 7.979707 8.812352 39 H 7.122450 9.755199 9.735964 5.795252 7.480263 40 H 4.926377 7.377072 7.952778 3.622227 5.632582 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994052 6.125550 43 H 7.374024 2.555508 4.510054 5.769469 5.444448 44 H 4.150905 2.316400 6.159087 3.361913 2.072228 45 H 3.497172 3.845951 6.772777 2.721315 2.044503 46 H 4.208567 4.651744 5.471378 2.630548 5.189757 47 H 3.463584 4.388966 6.572920 3.945718 5.962609 48 H 4.611343 3.467620 4.882064 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452123 6.445472 0.000000 9 N 9.194087 11.289237 7.632528 0.000000 10 C 1.321798 1.358184 5.749146 9.975086 0.000000 11 C 2.203554 1.322365 5.676367 11.356432 2.087228 12 C 2.434863 3.603310 3.376454 10.049231 3.473816 13 C 3.298081 4.422537 2.970542 10.011832 4.295818 14 C 4.612015 5.903615 2.477601 10.051375 5.733517 15 C 5.743587 6.945546 3.172202 10.364948 6.792520 16 C 4.717502 6.437266 1.305051 8.894116 5.990995 17 C 6.038072 8.044173 2.306734 7.760539 7.353783 18 C 5.252284 7.378224 1.378668 6.862483 6.559777 19 C 8.260737 10.412970 6.486680 1.163207 9.126266 20 C 5.642888 7.882524 2.462903 5.393134 6.868965 21 C 6.554727 8.806541 3.732654 4.832391 7.735553 22 C 7.280026 9.531821 4.877853 3.510297 8.354274 23 C 7.206606 9.422265 5.089872 2.592218 8.190308 24 C 6.385047 8.561772 4.252119 3.510859 7.372487 25 C 5.551929 7.754364 2.871216 4.833519 6.671817 26 C 4.023899 4.382674 4.427093 11.345555 4.659745 27 C 4.398055 4.502546 5.182017 11.509319 4.788063 28 C 5.483840 5.080343 6.531503 12.822276 5.635608 29 C 6.176447 5.530720 7.208145 13.915483 6.306655 30 C 5.916743 5.429094 6.690576 13.790396 6.209210 31 C 4.909432 4.874143 5.366030 12.572104 5.435005 32 H 2.101052 2.151162 6.370091 9.682606 1.081941 33 H 3.232417 2.149299 6.169753 12.299373 3.147101 34 H 3.261645 5.056531 1.907530 8.163359 4.409271 35 H 5.086755 6.131427 3.322087 10.947834 6.144542 36 H 6.908182 8.932332 3.350784 7.717403 8.207324 37 H 6.921425 9.124454 4.073538 5.635896 8.124757 38 H 8.109775 10.340637 5.835953 3.493170 9.151509 39 H 6.645577 8.712957 4.891966 3.494528 7.514878 40 H 5.142537 7.241878 2.525474 5.647407 6.240753 41 H 4.189393 4.576466 4.923847 10.699616 4.596005 42 H 7.124358 6.257619 8.281162 14.916467 7.132382 43 H 6.713658 6.094979 7.452701 14.704882 6.976475 44 H 3.262709 3.955244 4.086049 10.978985 4.118073 45 H 2.525015 4.187244 2.767007 9.223773 3.752451 46 H 5.647714 6.984998 2.990155 9.638246 6.683352 47 H 6.642694 7.932485 3.470410 10.546360 7.752714 48 H 6.086787 6.954805 4.179244 11.326959 6.993729 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392794 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901007 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969525 2.522588 1.504339 2.481252 17 C 7.214480 4.789550 4.817744 3.915583 4.672559 18 C 6.680887 4.387781 4.270165 3.670775 4.346705 19 C 10.393953 8.972061 8.928114 8.919970 9.263380 20 C 7.399995 5.369001 5.282846 4.933550 5.478300 21 C 8.386602 6.411858 6.528362 6.146309 6.769079 22 C 9.268702 7.491987 7.594961 7.344610 7.885201 23 C 9.275066 7.683405 7.629074 7.543386 7.934273 24 C 8.392761 6.839706 6.597978 6.599052 6.872929 25 C 7.414306 5.641205 5.342758 5.237077 5.562499 26 C 3.319166 2.518453 1.525002 2.538019 2.997950 27 C 3.751913 3.587975 2.534604 3.622779 3.664329 28 C 4.416141 4.729767 3.809702 4.770121 4.655325 29 C 4.715272 5.090069 4.354538 5.125934 5.093481 30 C 4.372315 4.400176 3.851719 4.424445 4.634198 31 C 3.676385 3.114031 2.564716 3.127938 3.614974 32 H 3.132195 4.460723 5.220260 6.637592 7.643310 33 H 1.081055 2.858750 3.601250 4.874324 5.925287 34 H 4.413567 2.665745 1.923670 2.470586 3.066010 35 H 4.906283 2.736236 2.168904 1.093369 2.154248 36 H 8.131653 5.747474 5.877037 4.951741 5.671682 37 H 8.625487 6.564869 6.820688 6.312890 7.046803 38 H 10.103808 8.352740 8.556511 8.275329 8.863589 39 H 8.645623 7.296888 6.939124 7.074753 7.214806 40 H 6.868886 5.155154 4.627122 4.613647 4.791224 41 H 4.046727 3.828657 2.726203 3.862673 3.817611 42 H 5.547967 6.138367 5.438428 6.176510 6.056797 43 H 5.013800 5.081043 4.701132 5.099703 5.346588 44 H 2.717325 1.091099 2.189646 2.811380 4.223505 45 H 3.299563 1.091280 2.177377 2.732850 4.178950 46 H 6.091059 4.227279 2.788534 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882900 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433011 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722663 3.028548 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452351 2.424894 23 C 6.327708 5.206821 4.270278 1.429010 2.800917 24 C 5.545464 4.944573 3.764667 2.452432 2.425318 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290604 6.763101 27 C 4.872064 7.236186 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745429 29 C 6.579276 8.992558 8.553448 12.907455 9.546681 30 C 5.875429 8.224400 7.967951 12.731051 9.097488 31 C 4.534315 6.862764 6.616149 11.491816 7.770045 32 H 6.777150 7.955818 7.073296 8.927421 7.172801 33 H 5.731590 7.623500 7.225558 11.306806 8.092716 34 H 2.423632 4.173432 3.158319 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607623 2.940727 37 H 4.829012 2.741461 2.729869 4.583061 2.163391 38 H 6.866423 5.069181 4.648109 2.675454 3.408064 39 H 6.187453 5.883538 4.634031 2.675956 3.408612 40 H 3.784444 4.035253 2.687818 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753095 6.897772 42 H 7.643366 10.059191 9.629701 13.924448 10.616715 43 H 6.521784 8.787390 8.671918 13.627367 9.876296 44 H 3.380020 5.139814 5.009005 9.885449 6.130855 45 H 2.556541 3.927147 3.540182 8.132903 4.485789 46 H 2.766994 4.796209 4.187644 8.573815 5.083992 47 H 2.690437 4.482120 4.395360 9.435810 5.582033 48 H 3.436360 5.706864 5.403216 10.241548 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036464 9.077441 9.031273 7.922576 6.712403 27 C 8.698267 9.605491 9.359303 8.137018 7.052988 28 C 10.081519 10.988719 10.717731 9.473267 8.413860 29 C 10.846816 11.853695 11.708772 10.518617 9.377777 30 C 10.332340 11.439369 11.457456 10.361853 9.131786 31 C 8.978972 10.110000 10.189889 9.146960 7.885062 32 H 7.948445 8.400361 8.132951 7.369603 6.859115 33 H 9.105657 10.072770 10.137534 9.239094 8.180548 34 H 5.103329 5.998931 5.846432 4.729984 3.535839 35 H 6.804412 8.074362 8.403206 7.546284 6.171292 36 H 2.932197 4.252800 5.275702 5.288969 4.291935 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247780 9.040375 8.663090 7.389039 6.406334 42 H 11.923886 12.919663 12.745668 11.534807 10.415960 43 H 11.065103 12.224330 12.325167 11.275119 10.012336 44 H 7.095330 8.254068 8.567403 7.791209 6.554839 45 H 5.426118 6.526786 6.825763 6.107366 4.917506 46 H 6.440754 7.428332 7.307557 6.150626 4.920058 47 H 6.779498 7.936268 8.091758 7.127040 5.814692 48 H 7.831982 8.935015 8.935032 7.822224 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627967 5.616662 6.436668 7.198425 7.207973 33 H 3.174179 3.707466 4.121341 4.109454 3.623713 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302186 8.312495 9.600774 10.033371 9.220644 37 H 8.340731 9.143952 10.514571 11.166441 10.527475 38 H 10.055757 10.629472 12.015064 12.850774 12.390338 39 H 8.144760 8.174178 9.455717 10.593248 10.578482 40 H 5.893524 6.117455 7.455328 8.467929 8.313865 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745626 3.996891 4.937645 4.995530 4.059899 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324188 3.653437 4.731992 5.436517 5.219840 47 H 4.007345 4.726430 5.637064 5.957007 5.402467 48 H 2.666408 3.192196 3.926365 4.232196 3.842986 31 32 33 34 35 31 C 0.000000 32 H 6.472036 0.000000 33 H 3.117172 4.163172 0.000000 34 H 4.434974 5.040327 4.990460 0.000000 35 H 2.835356 7.123707 4.775674 3.474753 0.000000 36 H 7.860920 8.760493 8.544674 5.216188 5.207827 37 H 9.150388 8.403780 9.278435 5.631666 6.818139 38 H 11.044738 9.155392 10.910879 7.022409 8.942666 39 H 9.441245 7.423615 9.517872 5.019230 8.084090 40 H 7.126876 6.494848 7.597436 2.752268 5.630493 41 H 3.369651 5.280819 4.269653 3.172574 4.523807 42 H 3.390748 7.979677 4.876538 6.933496 6.066636 43 H 2.136503 7.996097 4.120421 6.556915 4.579106 44 H 2.813043 5.156232 2.674037 3.644858 2.556622 45 H 4.109390 4.602901 3.785349 2.558478 3.022908 46 H 4.246924 7.426669 6.270263 2.646013 3.063027 47 H 4.426128 8.601577 6.839904 3.874278 2.512201 48 H 3.062288 7.887486 5.749390 3.741837 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312239 0.000000 38 H 4.712225 2.456521 0.000000 39 H 6.302903 4.960175 4.306913 0.000000 40 H 4.764136 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804185 10.086081 7.324591 5.426041 42 H 11.096122 12.249492 13.922123 11.567828 9.485770 43 H 9.734634 11.177279 13.144210 11.543762 9.235819 44 H 6.030722 7.107262 9.061347 8.306340 6.113543 45 H 4.832531 5.528660 7.345062 6.678604 4.606700 46 H 5.807129 6.876379 8.453262 6.377313 4.041495 47 H 5.372230 6.965047 8.864998 7.545704 5.158359 48 H 6.703010 8.111960 9.924059 8.087231 5.702663 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482150 5.995945 4.538488 0.000000 45 H 4.566542 7.201887 6.089710 1.771813 0.000000 46 H 3.494523 6.390639 6.054389 4.766711 4.410452 47 H 4.896114 6.870054 5.981434 4.905117 4.824665 48 H 3.557314 5.128278 4.538819 4.413942 4.738974 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692728359 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.33D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1858. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2820 2699. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000011 0.000000723 0.000000318 2 9 0.000000370 0.000001081 0.000000657 3 9 -0.000000407 0.000000335 -0.000000127 4 8 -0.000000144 -0.000000061 -0.000000007 5 7 0.000000803 -0.000000133 0.000000528 6 7 0.000000584 -0.000000531 -0.000000006 7 7 0.000001197 -0.000000390 0.000000397 8 7 -0.000000138 0.000000039 -0.000000039 9 7 -0.000000379 -0.000002071 -0.000001114 10 6 0.000000935 -0.000000843 0.000000345 11 6 0.000000683 -0.000000357 0.000000407 12 6 0.000000571 0.000000312 0.000000388 13 6 0.000000004 0.000000309 0.000000160 14 6 -0.000000169 0.000000644 0.000000148 15 6 -0.000000677 0.000000827 -0.000000050 16 6 -0.000000219 0.000000457 0.000000201 17 6 -0.000000010 0.000000262 0.000000091 18 6 -0.000000086 -0.000000047 -0.000000197 19 6 -0.000000446 -0.000001661 -0.000001028 20 6 -0.000000202 -0.000000470 -0.000000409 21 6 -0.000000056 -0.000000665 -0.000000257 22 6 -0.000000138 -0.000001048 -0.000000490 23 6 -0.000000216 -0.000001343 -0.000000744 24 6 -0.000000438 -0.000001130 -0.000000738 25 6 -0.000000402 -0.000000700 -0.000000580 26 6 -0.000000024 0.000000535 0.000000149 27 6 -0.000000250 0.000000348 0.000000068 28 6 -0.000000264 0.000000549 0.000000066 29 6 -0.000000104 0.000000896 0.000000316 30 6 0.000000046 0.000001099 0.000000591 31 6 0.000000124 0.000000889 0.000000476 32 1 0.000001054 -0.000001117 0.000000142 33 1 0.000000920 0.000000225 0.000000605 34 1 -0.000000164 -0.000000107 -0.000000200 35 1 -0.000000014 0.000000931 0.000000390 36 1 -0.000000026 0.000000276 0.000000132 37 1 0.000000115 -0.000000498 -0.000000124 38 1 -0.000000006 -0.000001189 -0.000000507 39 1 -0.000000611 -0.000001301 -0.000000960 40 1 -0.000000493 -0.000000600 -0.000000541 41 1 -0.000000346 0.000000064 -0.000000175 42 1 -0.000000148 0.000001056 0.000000350 43 1 0.000000205 0.000001393 0.000000713 44 1 0.000000650 0.000000438 0.000000629 45 1 0.000000531 0.000000040 0.000000273 46 1 -0.000000778 0.000000534 -0.000000234 47 1 -0.000000770 0.000001030 -0.000000028 48 1 -0.000000678 0.000000971 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000606 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 0.000000043 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= 1.36D-11 DEPred=-1.55D-11 R=-8.82D-01 Trust test=-8.82D-01 RLast= 9.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 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 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-3.68046399D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 -0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 -0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 0.00000 0.00000 -0.00000 -0.00000 2.11967 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11911 -0.00000 0.00000 -0.00000 -0.00000 2.11911 A80 2.08132 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08307 -0.00000 0.00000 -0.00000 -0.00000 2.08307 A82 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 A83 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14198 -0.00000 0.00000 -0.00000 -0.00000 3.14198 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11675 -0.00000 0.00000 -0.00001 -0.00001 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11245 0.00000 0.00000 -0.00000 -0.00000 -3.11245 D5 1.28153 0.00000 0.00000 -0.00000 -0.00000 1.28153 D6 -0.82131 -0.00000 0.00000 -0.00000 -0.00000 -0.82131 D7 -2.92051 0.00000 0.00000 -0.00000 -0.00000 -2.92051 D8 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11642 0.00000 0.00000 -0.00000 -0.00000 3.11642 D10 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 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D102 0.01324 -0.00000 0.00000 0.00000 0.00000 0.01324 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000029 0.000004 NO Predicted change in Energy=-1.600500D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979387 6.699119 2 9 0 -1.993588 10.817062 2.790058 3 9 0 2.391071 9.345638 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110960 11.214344 5.090830 6 7 0 2.125212 10.941048 5.939623 7 7 0 2.681801 12.650503 4.565856 8 7 0 -0.489285 7.380114 6.492279 9 7 0 3.766241 4.199940 11.972470 10 6 0 3.039719 11.827057 5.584922 11 6 0 1.460335 12.231166 4.281557 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277651 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681995 11.262305 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110552 6.363030 10.063670 22 6 0 0.820047 5.787205 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265951 5.345824 9.012366 25 6 0 1.325538 5.921055 8.171990 26 6 0 0.071670 9.646019 2.730610 27 6 0 1.188203 9.284993 1.974452 28 6 0 1.302793 9.709721 0.659448 29 6 0 0.338848 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883995 6.085718 33 1 0 0.802747 12.631562 3.522649 34 1 0 0.898806 7.980887 5.329979 35 1 0 -2.210902 8.979287 4.143888 36 1 0 -2.733835 7.069993 8.960795 37 1 0 -1.020649 6.776442 10.485649 38 1 0 0.630871 5.739952 11.979858 39 1 0 3.190930 4.948817 8.607959 40 1 0 1.514056 5.969919 7.105433 41 1 0 1.960916 8.672303 2.421527 42 1 0 0.461927 10.806426 -0.986573 43 1 0 -1.566287 11.471869 0.357104 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489830 6.497034 3.635493 47 1 0 -2.264919 6.519245 3.637495 48 1 0 -1.371370 7.427252 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927242 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795711 0.000000 5 N 5.446912 3.884533 5.610138 2.852276 0.000000 6 N 5.938295 5.186486 6.196151 3.086756 1.350499 7 N 7.632945 5.326746 5.677699 4.515291 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349247 12.699551 13.141905 9.011520 10.178868 10 C 7.218611 5.845129 6.183616 4.073983 2.083184 11 C 6.596212 4.019183 5.280448 3.826614 1.345701 12 C 4.088699 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008576 5.879165 2.439818 3.848501 15 C 3.715551 3.808704 5.597530 2.963482 5.059244 16 C 1.737248 4.233738 7.162075 2.932752 4.268475 17 C 1.714648 6.346261 9.526209 4.977269 5.927365 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242483 7.976887 9.179127 20 C 3.982879 7.642662 9.472171 4.749097 6.060088 21 C 4.699297 8.734395 10.829251 6.071742 7.053828 22 C 6.073851 9.959736 11.624700 6.958692 7.964598 23 C 6.764699 10.225750 11.204477 6.763508 8.011892 24 C 6.297188 9.316396 9.899008 5.607049 7.152062 25 C 4.981853 7.997041 8.962584 4.469169 6.128499 26 C 5.267918 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611307 1.354449 4.068829 3.688062 3.682873 32 H 8.006217 6.920110 6.824064 4.796505 3.125377 33 H 6.777328 3.413002 5.101440 4.320111 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746161 11.360712 6.574325 7.303616 38 H 6.770152 10.822072 12.673485 7.979726 8.812387 39 H 7.122453 9.755178 9.735938 5.795224 7.480194 40 H 4.926382 7.377048 7.952749 3.622186 5.632505 41 H 6.561039 4.513746 2.589579 2.251080 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150927 2.316398 6.159082 3.361913 2.072229 45 H 3.497180 3.845946 6.772779 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463572 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452108 6.445455 0.000000 9 N 9.194060 11.289196 7.632528 0.000000 10 C 1.321798 1.358184 5.749128 9.975044 0.000000 11 C 2.203554 1.322366 5.676356 11.356405 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733514 15 C 5.743590 6.945539 3.172206 10.364954 6.792519 16 C 4.717493 6.437261 1.305051 8.894117 5.990986 17 C 6.038064 8.044177 2.306733 7.760541 7.353777 18 C 5.252271 7.378216 1.378668 6.862484 6.559762 19 C 8.260711 10.412933 6.486681 1.163207 9.126227 20 C 5.642871 7.882506 2.462903 5.393135 6.868942 21 C 6.554743 8.806561 3.732658 4.832390 7.735567 22 C 7.280035 9.531831 4.877856 3.510297 8.354279 23 C 7.206583 9.422233 5.089873 2.592217 8.190273 24 C 6.384990 8.561701 4.252117 3.510859 7.372413 25 C 5.551870 7.754297 2.871213 4.833520 6.671746 26 C 4.023915 4.382675 4.427092 11.345554 4.659757 27 C 4.398077 4.502540 5.182016 11.509318 4.788079 28 C 5.483866 5.080343 6.531503 12.822274 5.635630 29 C 6.176471 5.530729 7.208145 13.915481 6.306680 30 C 5.916762 5.429109 6.690577 13.790394 6.209233 31 C 4.909448 4.874155 5.366030 12.572103 5.435023 32 H 2.101052 2.151162 6.370070 9.682553 1.081941 33 H 3.232416 2.149299 6.169745 12.299350 3.147101 34 H 3.261639 5.056508 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908174 8.932340 3.350784 7.717407 8.207320 37 H 6.921469 9.124510 4.073545 5.635895 8.124803 38 H 8.109802 10.340670 5.835957 3.493170 9.151535 39 H 6.645495 8.712851 4.891962 3.494528 7.514772 40 H 5.142446 7.241774 2.525467 5.647407 6.240647 41 H 4.189415 4.576451 4.923846 10.699614 4.596016 42 H 7.124383 6.257630 8.281162 14.916465 7.132409 43 H 6.713676 6.095000 7.452702 14.704881 6.976498 44 H 3.262705 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752447 46 H 5.647718 6.984984 2.990160 9.638254 6.683348 47 H 6.642694 7.932479 3.470413 10.546367 7.752711 48 H 6.086796 6.954802 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454473 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789563 4.817748 3.915583 4.672554 18 C 6.680886 4.387789 4.270168 3.670775 4.346705 19 C 10.393929 8.972060 8.928114 8.919972 9.263386 20 C 7.399987 5.369006 5.282848 4.933551 5.478301 21 C 8.386629 6.411888 6.528378 6.146314 6.769076 22 C 9.268719 7.492011 7.594974 7.344615 7.885199 23 C 9.275046 7.683406 7.629075 7.543388 7.934278 24 C 8.392706 6.839684 6.597965 6.599050 6.872940 25 C 7.414252 5.641180 5.342742 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751896 3.587976 2.534604 3.622778 3.664327 28 C 4.416127 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676390 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601235 4.874320 5.925274 34 H 4.413545 2.665743 1.923669 2.470586 3.066013 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747487 5.877041 4.951741 5.671676 37 H 8.625547 6.564920 6.820717 6.312900 7.046795 38 H 10.103846 8.352776 8.556532 8.275335 8.863584 39 H 8.645538 7.296849 6.939099 7.074748 7.214822 40 H 6.868798 5.155105 4.627090 4.613640 4.791243 41 H 4.046702 3.828658 2.726203 3.862672 3.817609 42 H 5.547963 6.138367 5.438428 6.176510 6.056794 43 H 5.013811 5.081042 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732846 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907454 9.546682 30 C 5.875430 8.224403 7.967953 12.731050 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955805 7.073275 8.927371 7.172772 33 H 5.731593 7.623520 7.225563 11.306786 8.092714 34 H 2.423631 4.173432 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616715 43 H 6.521786 8.787394 8.671921 13.627367 9.876298 44 H 3.380031 5.139835 5.009019 9.885453 6.130865 45 H 2.556541 3.927159 3.540190 8.132907 4.485797 46 H 2.766994 4.796203 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435816 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036479 9.077454 9.031273 7.922563 6.712388 27 C 8.698281 9.605503 9.359302 8.137004 7.052972 28 C 10.081532 10.988730 10.717731 9.473253 8.413845 29 C 10.846830 11.853707 11.708772 10.518603 9.377764 30 C 10.332354 11.439381 11.457456 10.361841 9.131773 31 C 8.978988 10.110013 10.189889 9.146948 7.885049 32 H 7.948452 8.400358 8.132906 7.369518 6.859036 33 H 9.105689 10.072792 10.137518 9.239045 8.180500 34 H 5.103342 5.998942 5.846432 4.729970 3.535821 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932190 4.252797 5.275706 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875431 3.404305 38 H 2.147023 1.084641 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247793 9.040386 8.663089 7.389024 6.406317 42 H 11.923900 12.919674 12.745668 11.534794 10.415947 43 H 11.065118 12.224342 12.325168 11.275107 10.012324 44 H 7.095364 8.254096 8.567408 7.791193 6.554822 45 H 5.426152 6.526814 6.825768 6.107348 4.917485 46 H 6.440751 7.428330 7.307564 6.150640 4.920073 47 H 6.779486 7.936260 8.091763 7.127057 5.814710 48 H 7.831980 8.935015 8.935037 7.822234 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627984 5.616686 6.436700 7.198458 7.208001 33 H 3.174156 3.707427 4.121301 4.109427 3.623702 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220647 37 H 8.340759 9.143978 10.514596 11.166467 10.527502 38 H 10.055776 10.629491 12.015083 12.850793 12.390358 39 H 8.144736 8.174152 9.455691 10.593223 10.578459 40 H 5.893494 6.117423 7.455299 8.467902 8.313839 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995525 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653433 4.731987 5.436512 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472057 0.000000 33 H 3.117166 4.163173 0.000000 34 H 4.434974 5.040313 4.990436 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760481 8.544699 5.216189 5.207826 37 H 9.150416 8.403820 9.278501 5.631689 6.818149 38 H 11.044758 9.155412 10.910921 7.022425 8.942672 39 H 9.441222 7.423495 9.517792 5.019206 8.084084 40 H 7.126850 6.494734 7.597355 2.752229 5.630485 41 H 3.369651 5.280839 4.269609 3.172575 4.523807 42 H 3.390748 7.979714 4.876512 6.933496 6.066637 43 H 2.136503 7.996125 4.120422 6.556915 4.579108 44 H 2.813039 5.156231 2.674050 3.644859 2.556627 45 H 4.109387 4.602896 3.785355 2.558479 3.022900 46 H 4.246920 7.426668 6.270241 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749374 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312219 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804208 10.086099 7.324563 5.426007 42 H 11.096124 12.249518 13.922142 11.567804 9.485745 43 H 9.734638 11.177306 13.144230 11.543740 9.235796 44 H 6.030744 7.107319 9.061387 8.306307 6.113504 45 H 4.832543 5.528716 7.345102 6.678570 4.606654 46 H 5.807123 6.876370 8.453257 6.377334 4.041521 47 H 5.372219 6.965025 8.864982 7.545731 5.158392 48 H 6.703003 8.111956 9.924057 8.087244 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390634 6.054385 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824662 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695221003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000024 -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 3.55D-15 for 1914. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2754 2737. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1914. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1332 709. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000042 0.000000717 0.000000283 2 9 0.000000273 0.000001113 0.000000669 3 9 -0.000000463 0.000000359 -0.000000106 4 8 -0.000000176 -0.000000018 -0.000000197 5 7 0.000000727 -0.000000100 0.000000188 6 7 0.000000808 -0.000000592 0.000000314 7 7 0.000000875 -0.000000497 0.000000270 8 7 -0.000000276 0.000000066 -0.000000089 9 7 -0.000000443 -0.000002039 -0.000001165 10 6 0.000000920 -0.000000876 0.000000262 11 6 0.000000974 0.000000004 0.000000595 12 6 0.000000468 0.000000076 0.000000368 13 6 0.000000080 0.000000367 0.000000152 14 6 -0.000000196 0.000000649 0.000000192 15 6 -0.000000594 0.000000799 -0.000000012 16 6 -0.000000043 0.000000429 0.000000058 17 6 -0.000000010 0.000000266 0.000000104 18 6 -0.000000133 -0.000000062 -0.000000063 19 6 -0.000000289 -0.000001760 -0.000000908 20 6 -0.000000201 -0.000000479 -0.000000275 21 6 -0.000000021 -0.000000637 -0.000000360 22 6 -0.000000067 -0.000001051 -0.000000546 23 6 -0.000000393 -0.000001253 -0.000000753 24 6 -0.000000488 -0.000001130 -0.000000808 25 6 -0.000000394 -0.000000763 -0.000000526 26 6 -0.000000001 0.000000516 0.000000280 27 6 -0.000000207 0.000000351 0.000000011 28 6 -0.000000236 0.000000514 0.000000103 29 6 -0.000000111 0.000000921 0.000000328 30 6 0.000000097 0.000001098 0.000000487 31 6 0.000000142 0.000000908 0.000000480 32 1 0.000001021 -0.000001117 0.000000107 33 1 0.000000939 0.000000165 0.000000675 34 1 -0.000000163 -0.000000162 -0.000000129 35 1 -0.000000050 0.000000930 0.000000384 36 1 0.000000048 0.000000258 0.000000143 37 1 0.000000120 -0.000000441 -0.000000132 38 1 0.000000029 -0.000001174 -0.000000502 39 1 -0.000000614 -0.000001338 -0.000000937 40 1 -0.000000528 -0.000000603 -0.000000592 41 1 -0.000000315 0.000000051 -0.000000174 42 1 -0.000000146 0.000001039 0.000000378 43 1 0.000000199 0.000001384 0.000000734 44 1 0.000000634 0.000000475 0.000000555 45 1 0.000000522 0.000000065 0.000000380 46 1 -0.000000801 0.000000541 -0.000000246 47 1 -0.000000795 0.000001028 -0.000000014 48 1 -0.000000678 0.000001002 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000606 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 0.000000030 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -2.00D-11 DEPred=-1.60D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 9.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.61478091D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 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=-6.804724D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979390 6.699118 2 9 0 -1.993586 10.817059 2.790058 3 9 0 2.391080 9.345645 -0.041699 4 8 0 1.083796 8.428311 4.480285 5 7 0 1.110954 11.214349 5.090828 6 7 0 2.125217 10.941052 5.939608 7 7 0 2.681777 12.650528 4.565855 8 7 0 -0.489283 7.380109 6.492278 9 7 0 3.766233 4.199925 11.972469 10 6 0 3.039713 11.827073 5.584907 11 6 0 1.460311 12.231184 4.281564 12 6 0 -0.109732 10.439016 5.114066 13 6 0 -0.053226 9.196319 4.182439 14 6 0 -1.352498 8.344418 4.379584 15 6 0 -1.369605 7.119274 3.455853 16 6 0 -1.475248 7.895612 5.810158 17 6 0 -2.183636 7.277656 8.054229 18 6 0 -0.864002 7.030442 7.772138 19 6 0 2.981161 4.681983 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110540 6.363056 10.063674 22 6 0 0.820057 5.787227 10.912891 23 6 0 2.016352 5.273841 10.389999 24 6 0 2.265935 5.345789 9.012362 25 6 0 1.325524 5.921024 8.171986 26 6 0 0.071675 9.646019 2.730613 27 6 0 1.188209 9.284996 1.974456 28 6 0 1.302800 9.709725 0.659452 29 6 0 0.338855 10.493383 0.044094 30 6 0 -0.779689 10.860659 0.785681 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997089 11.884013 6.085693 33 1 0 0.802711 12.631584 3.522669 34 1 0 0.898809 7.980883 5.329979 35 1 0 -2.210899 8.979280 4.143884 36 1 0 -2.733831 7.070000 8.960797 37 1 0 -1.020624 6.776492 10.485654 38 1 0 0.630892 5.739996 11.979864 39 1 0 3.190903 4.948759 8.607953 40 1 0 1.514032 5.969867 7.105427 41 1 0 1.960923 8.672307 2.421531 42 1 0 0.461935 10.806429 -0.986570 43 1 0 -1.566283 11.471868 0.357105 44 1 0 -0.941653 11.087916 4.835977 45 1 0 -0.251920 10.115137 6.146431 46 1 0 -0.489821 6.497030 3.635495 47 1 0 -2.264910 6.519239 3.637492 48 1 0 -1.371360 7.427247 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927238 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795710 0.000000 5 N 5.446907 3.884527 5.610135 2.852282 0.000000 6 N 5.938299 5.186480 6.196131 3.086754 1.350499 7 N 7.632939 5.326733 5.677703 4.515306 2.192189 8 N 2.556056 5.270861 7.406259 2.760692 4.384772 9 N 9.349247 12.699553 13.141907 9.011522 10.178882 10 C 7.218612 5.845118 6.183600 4.073989 2.083184 11 C 6.596201 4.019172 5.280462 3.826630 1.345701 12 C 4.088691 3.015433 5.833647 2.422627 1.446290 13 C 4.036800 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848502 15 C 3.715556 3.808706 5.597531 2.963480 5.059244 16 C 1.737249 4.233737 7.162075 2.932752 4.268477 17 C 1.714649 6.346258 9.526209 4.977268 5.927362 18 C 2.543235 6.358895 8.775636 4.072377 5.347425 19 C 8.188894 11.583014 12.242485 7.976889 9.179140 20 C 3.982879 7.642661 9.472171 4.749097 6.060094 21 C 4.699298 8.734386 10.829243 6.071734 7.053814 22 C 6.073852 9.959729 11.624693 6.958685 7.964590 23 C 6.764698 10.225750 11.204478 6.763509 8.011903 24 C 6.297186 9.316404 9.899017 5.607060 7.152092 25 C 4.981851 7.997049 8.962593 4.469181 6.128529 26 C 5.267916 2.374904 3.627062 2.359779 3.018340 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035932 4.683780 29 C 7.843983 3.617370 2.352932 4.949672 5.156108 30 C 6.931674 2.343710 3.610207 4.799895 4.715286 31 C 5.611304 1.354449 4.068829 3.688062 3.682867 32 H 8.006223 6.920100 6.824039 4.796508 3.125377 33 H 6.777310 3.412989 5.101473 4.320132 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249231 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257164 10.606046 6.041049 6.850888 37 H 4.423487 8.746143 11.360697 6.574310 7.303585 38 H 6.770154 10.822060 12.673474 7.979715 8.812368 39 H 7.122451 9.755192 9.735954 5.795241 7.480239 40 H 4.926379 7.377063 7.952767 3.622212 5.632555 41 H 6.561039 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994052 6.125552 43 H 7.374026 2.555508 4.510054 5.769469 5.444451 44 H 4.150912 2.316400 6.159086 3.361913 2.072228 45 H 3.497175 3.845950 6.772778 2.721316 2.044502 46 H 4.208565 4.651743 5.471376 2.630549 5.189757 47 H 3.463580 4.388965 6.572919 3.945718 5.962609 48 H 4.611340 3.467618 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452120 6.445468 0.000000 9 N 9.194082 11.289228 7.632528 0.000000 10 C 1.321798 1.358184 5.749142 9.975077 0.000000 11 C 2.203554 1.322365 5.676364 11.356426 2.087228 12 C 2.434862 3.603310 3.376454 10.049231 3.473816 13 C 3.298083 4.422535 2.970542 10.011832 4.295819 14 C 4.612015 5.903614 2.477601 10.051375 5.733516 15 C 5.743588 6.945543 3.172203 10.364950 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038071 8.044176 2.306734 7.760540 7.353783 18 C 5.252282 7.378223 1.378668 6.862484 6.559775 19 C 8.260731 10.412962 6.486680 1.163207 9.126257 20 C 5.642885 7.882520 2.462903 5.393134 6.868960 21 C 6.554737 8.806552 3.732655 4.832391 7.735563 22 C 7.280034 9.531829 4.877854 3.510297 8.354281 23 C 7.206602 9.422258 5.089872 2.592218 8.190300 24 C 6.385029 8.561751 4.252118 3.510859 7.372464 25 C 5.551910 7.754343 2.871215 4.833520 6.671794 26 C 4.023904 4.382673 4.427093 11.345555 4.659748 27 C 4.398061 4.502544 5.182016 11.509319 4.788067 28 C 5.483847 5.080343 6.531503 12.822276 5.635613 29 C 6.176454 5.530722 7.208145 13.915483 6.306661 30 C 5.916748 5.429097 6.690576 13.790396 6.209216 31 C 4.909437 4.874145 5.366030 12.572105 5.435010 32 H 2.101052 2.151162 6.370086 9.682594 1.081941 33 H 3.232416 2.149299 6.169750 12.299368 3.147101 34 H 3.261644 5.056525 1.907529 8.163359 4.409267 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908182 8.932336 3.350784 7.717404 8.207325 37 H 6.921445 9.124478 4.073540 5.635896 8.124778 38 H 8.109789 10.340654 5.835955 3.493170 9.151524 39 H 6.645550 8.712923 4.891964 3.494528 7.514843 40 H 5.142505 7.241843 2.525471 5.647407 6.240717 41 H 4.189399 4.576461 4.923847 10.699615 4.596008 42 H 7.124365 6.257621 8.281162 14.916467 7.132389 43 H 6.713663 6.094984 7.452701 14.704882 6.976481 44 H 3.262708 3.955246 4.086050 10.978986 4.118073 45 H 2.525013 4.187244 2.767008 9.223774 3.752450 46 H 5.647715 6.984994 2.990157 9.638248 6.683350 47 H 6.642694 7.932483 3.470411 10.546362 7.752713 48 H 6.086790 6.954804 4.179245 11.326961 6.993730 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901004 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969526 2.522589 1.504339 2.481252 17 C 7.214485 4.789555 4.817746 3.915583 4.672557 18 C 6.680888 4.387784 4.270167 3.670775 4.346705 19 C 10.393948 8.972061 8.928115 8.919971 9.263382 20 C 7.399994 5.369003 5.282847 4.933550 5.478300 21 C 8.386614 6.411870 6.528368 6.146311 6.769077 22 C 9.268711 7.491997 7.594966 7.344612 7.885200 23 C 9.275062 7.683406 7.629075 7.543387 7.934274 24 C 8.392744 6.839698 6.597973 6.599051 6.872932 25 C 7.414289 5.641196 5.342752 5.237076 5.562503 26 C 3.319163 2.518453 1.525002 2.538019 2.997949 27 C 3.751908 3.587975 2.534604 3.622778 3.664328 28 C 4.416137 4.729767 3.809702 4.770121 4.655324 29 C 4.715270 5.090069 4.354538 5.125933 5.093480 30 C 4.372315 4.400176 3.851719 4.424445 4.634197 31 C 3.676385 3.114031 2.564716 3.127938 3.614973 32 H 3.132196 4.460723 5.220261 6.637591 7.643310 33 H 1.081055 2.858750 3.601246 4.874323 5.925283 34 H 4.413561 2.665744 1.923670 2.470586 3.066011 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131659 5.747478 5.877039 4.951741 5.671680 37 H 8.625511 6.564889 6.820699 6.312894 7.046800 38 H 10.103825 8.352754 8.556519 8.275332 8.863586 39 H 8.645595 7.296873 6.939115 7.074751 7.214811 40 H 6.868856 5.155136 4.627110 4.613644 4.791230 41 H 4.046720 3.828658 2.726203 3.862673 3.817610 42 H 5.547965 6.138368 5.438428 6.176509 6.056795 43 H 5.013802 5.081043 4.701132 5.099704 5.346587 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178950 46 H 6.091054 4.227280 2.788534 2.170420 1.092464 47 H 6.849702 4.710597 3.515007 2.171285 1.092981 48 H 5.882897 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327708 5.206822 4.270279 1.429010 2.800917 24 C 5.545463 4.944574 3.764667 2.452433 2.425319 25 C 4.161917 3.764109 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756189 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546681 30 C 5.875430 8.224401 7.967952 12.731051 9.097489 31 C 4.534315 6.862765 6.616150 11.491817 7.770046 32 H 6.777148 7.955817 7.073292 8.927410 7.172795 33 H 5.731591 7.623507 7.225560 11.306801 8.092716 34 H 2.423632 4.173432 3.158320 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829014 2.741458 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187452 5.883540 4.634031 2.675956 3.408612 40 H 3.784443 4.035255 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753094 6.897771 42 H 7.643366 10.059191 9.629702 13.924448 10.616715 43 H 6.521784 8.787392 8.671919 13.627368 9.876297 44 H 3.380023 5.139820 5.009009 9.885451 6.130858 45 H 2.556541 3.927152 3.540185 8.132905 4.485792 46 H 2.766994 4.796207 4.187644 8.573817 5.083993 47 H 2.690436 4.482117 4.395358 9.435812 5.582032 48 H 3.436360 5.706862 5.403215 10.241550 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036470 9.077446 9.031274 7.922572 6.712397 27 C 8.698272 9.605495 9.359303 8.137013 7.052982 28 C 10.081524 10.988723 10.717731 9.473261 8.413854 29 C 10.846821 11.853699 11.708772 10.518612 9.377772 30 C 10.332345 11.439374 11.457456 10.361849 9.131781 31 C 8.978978 10.110005 10.189889 9.146956 7.885057 32 H 7.948454 8.400367 8.132941 7.369577 6.859090 33 H 9.105670 10.072780 10.137530 9.239079 8.180532 34 H 5.103334 5.998935 5.846432 4.729979 3.535832 35 H 6.804414 8.074363 8.403206 7.546283 6.171290 36 H 2.932194 4.252799 5.275703 5.288972 4.291938 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247785 9.040379 8.663090 7.389034 6.406328 42 H 11.923891 12.919667 12.745668 11.534802 10.415955 43 H 11.065108 12.224335 12.325167 11.275115 10.012331 44 H 7.095342 8.254078 8.567404 7.791203 6.554832 45 H 5.426131 6.526797 6.825765 6.107359 4.917498 46 H 6.440753 7.428330 7.307559 6.150630 4.920063 47 H 6.779493 7.936265 8.091759 7.127045 5.814698 48 H 7.831981 8.935014 8.935033 7.822227 6.540012 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627971 5.616669 6.436677 7.198433 7.207981 33 H 3.174172 3.707455 4.121329 4.109446 3.623709 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600774 10.033371 9.220645 37 H 8.340742 9.143962 10.514580 11.166451 10.527485 38 H 10.055764 10.629479 12.015071 12.850781 12.390346 39 H 8.144751 8.174168 9.455707 10.593239 10.578474 40 H 5.893512 6.117443 7.455317 8.467919 8.313855 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996891 4.937645 4.995529 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324187 3.653435 4.731990 5.436514 5.219839 47 H 4.007345 4.726429 5.637063 5.957006 5.402466 48 H 2.666408 3.192195 3.926364 4.232195 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472041 0.000000 33 H 3.117169 4.163172 0.000000 34 H 4.434974 5.040324 4.990453 0.000000 35 H 2.835357 7.123707 4.775676 3.474753 0.000000 36 H 7.860922 8.760492 8.544682 5.216189 5.207827 37 H 9.150398 8.403801 9.278460 5.631675 6.818143 38 H 11.044745 9.155407 10.910896 7.022416 8.942668 39 H 9.441236 7.423576 9.517845 5.019221 8.084088 40 H 7.126866 6.494810 7.597408 2.752253 5.630490 41 H 3.369651 5.280825 4.269641 3.172574 4.523807 42 H 3.390748 7.979687 4.876531 6.933496 6.066636 43 H 2.136503 7.996104 4.120420 6.556915 4.579107 44 H 2.813042 5.156232 2.674041 3.644859 2.556623 45 H 4.109389 4.602900 3.785351 2.558478 3.022906 46 H 4.246922 7.426669 6.270256 2.646014 3.063027 47 H 4.426128 8.601577 6.839901 3.874279 2.512201 48 H 3.062287 7.887488 5.749384 3.741838 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312231 0.000000 38 H 4.712222 2.456521 0.000000 39 H 6.302907 4.960175 4.306913 0.000000 40 H 4.764140 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804193 10.086088 7.324581 5.426028 42 H 11.096123 12.249502 13.922130 11.567819 9.485761 43 H 9.734635 11.177289 13.144217 11.543754 9.235810 44 H 6.030729 7.107283 9.061361 8.306327 6.113528 45 H 4.832536 5.528681 7.345077 6.678591 4.606682 46 H 5.807127 6.876375 8.453260 6.377320 4.041504 47 H 5.372226 6.965038 8.864991 7.545713 5.158370 48 H 6.703007 8.111958 9.924058 8.087235 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538488 0.000000 45 H 4.566542 7.201887 6.089709 1.771813 0.000000 46 H 3.494522 6.390637 6.054388 4.766712 4.410452 47 H 4.896113 6.870053 5.981434 4.905119 4.824665 48 H 3.557314 5.128276 4.538818 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693215169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000014 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1618 1399. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000021 0.000000708 0.000000333 2 9 0.000000345 0.000001089 0.000000672 3 9 -0.000000423 0.000000343 -0.000000118 4 8 -0.000000125 -0.000000071 -0.000000035 5 7 0.000000659 -0.000000252 0.000000504 6 7 0.000000672 -0.000000524 0.000000060 7 7 0.000001227 -0.000000492 0.000000515 8 7 -0.000000160 0.000000062 -0.000000114 9 7 -0.000000414 -0.000002047 -0.000001145 10 6 0.000000944 -0.000000718 0.000000208 11 6 0.000000839 -0.000000227 0.000000441 12 6 0.000000522 0.000000256 0.000000386 13 6 0.000000004 0.000000306 0.000000164 14 6 -0.000000175 0.000000662 0.000000170 15 6 -0.000000659 0.000000819 -0.000000040 16 6 -0.000000151 0.000000445 0.000000160 17 6 -0.000000070 0.000000262 0.000000114 18 6 -0.000000140 -0.000000035 -0.000000157 19 6 -0.000000377 -0.000001708 -0.000000970 20 6 -0.000000183 -0.000000491 -0.000000339 21 6 -0.000000068 -0.000000656 -0.000000277 22 6 -0.000000135 -0.000001050 -0.000000497 23 6 -0.000000258 -0.000001321 -0.000000751 24 6 -0.000000429 -0.000001136 -0.000000757 25 6 -0.000000399 -0.000000706 -0.000000587 26 6 -0.000000040 0.000000544 0.000000172 27 6 -0.000000214 0.000000345 0.000000028 28 6 -0.000000264 0.000000545 0.000000072 29 6 -0.000000110 0.000000901 0.000000329 30 6 0.000000076 0.000001093 0.000000554 31 6 0.000000118 0.000000901 0.000000467 32 1 0.000000993 -0.000001129 0.000000112 33 1 0.000000875 0.000000227 0.000000574 34 1 -0.000000172 -0.000000115 -0.000000181 35 1 -0.000000021 0.000000934 0.000000384 36 1 0.000000007 0.000000278 0.000000116 37 1 0.000000129 -0.000000484 -0.000000128 38 1 0.000000008 -0.000001184 -0.000000498 39 1 -0.000000608 -0.000001315 -0.000000952 40 1 -0.000000503 -0.000000601 -0.000000557 41 1 -0.000000336 0.000000061 -0.000000175 42 1 -0.000000147 0.000001051 0.000000360 43 1 0.000000205 0.000001390 0.000000721 44 1 0.000000642 0.000000455 0.000000600 45 1 0.000000530 0.000000037 0.000000307 46 1 -0.000000781 0.000000534 -0.000000236 47 1 -0.000000774 0.000001034 -0.000000023 48 1 -0.000000678 0.000000980 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002047 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000028 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-13 DEPred=-6.80D-12 R=-1.34D-01 Trust test=-1.34D-01 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 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 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.41768969D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235426D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01324 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-6.119466D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979386 6.699118 2 9 0 -1.993587 10.817063 2.790059 3 9 0 2.391072 9.345639 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110960 11.214344 5.090830 6 7 0 2.125212 10.941048 5.939623 7 7 0 2.681801 12.650504 4.565857 8 7 0 -0.489285 7.380114 6.492279 9 7 0 3.766241 4.199940 11.972470 10 6 0 3.039719 11.827057 5.584922 11 6 0 1.460334 12.231167 4.281558 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277651 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681995 11.262305 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110552 6.363031 10.063671 22 6 0 0.820047 5.787206 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265951 5.345823 9.012366 25 6 0 1.325537 5.921054 8.171990 26 6 0 0.071671 9.646019 2.730611 27 6 0 1.188203 9.284994 1.974452 28 6 0 1.302793 9.709722 0.659448 29 6 0 0.338849 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883995 6.085717 33 1 0 0.802745 12.631563 3.522651 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979286 4.143888 36 1 0 -2.733835 7.069993 8.960795 37 1 0 -1.020648 6.776444 10.485649 38 1 0 0.630872 5.739955 11.979858 39 1 0 3.190929 4.948815 8.607959 40 1 0 1.514055 5.969916 7.105433 41 1 0 1.960916 8.672303 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566286 11.471870 0.357105 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489830 6.497034 3.635493 47 1 0 -2.264919 6.519245 3.637494 48 1 0 -1.371370 7.427252 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927243 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795711 0.000000 5 N 5.446913 3.884533 5.610138 2.852276 0.000000 6 N 5.938295 5.186486 6.196151 3.086756 1.350499 7 N 7.632946 5.326746 5.677700 4.515292 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349247 12.699551 13.141905 9.011520 10.178868 10 C 7.218611 5.845128 6.183616 4.073984 2.083185 11 C 6.596212 4.019183 5.280449 3.826615 1.345701 12 C 4.088699 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848501 15 C 3.715551 3.808705 5.597530 2.963482 5.059244 16 C 1.737249 4.233738 7.162075 2.932752 4.268475 17 C 1.714648 6.346261 9.526209 4.977269 5.927366 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242483 7.976887 9.179127 20 C 3.982879 7.642662 9.472171 4.749097 6.060088 21 C 4.699297 8.734395 10.829250 6.071742 7.053827 22 C 6.073851 9.959736 11.624699 6.958691 7.964597 23 C 6.764699 10.225749 11.204477 6.763508 8.011892 24 C 6.297188 9.316396 9.899009 5.607050 7.152062 25 C 4.981853 7.997041 8.962584 4.469169 6.128500 26 C 5.267919 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920110 6.824063 4.796505 3.125377 33 H 6.777328 3.413002 5.101442 4.320113 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746160 11.360711 6.574325 7.303614 38 H 6.770153 10.822071 12.673485 7.979725 8.812385 39 H 7.122453 9.755179 9.735939 5.795224 7.480196 40 H 4.926382 7.377048 7.952750 3.622187 5.632507 41 H 6.561040 4.513746 2.589579 2.251080 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150927 2.316398 6.159082 3.361913 2.072229 45 H 3.497180 3.845946 6.772780 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463572 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452109 6.445456 0.000000 9 N 9.194060 11.289197 7.632529 0.000000 10 C 1.321798 1.358184 5.749128 9.975045 0.000000 11 C 2.203554 1.322366 5.676356 11.356405 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298086 4.422531 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733514 15 C 5.743590 6.945539 3.172206 10.364954 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038065 8.044177 2.306733 7.760541 7.353777 18 C 5.252272 7.378216 1.378668 6.862484 6.559763 19 C 8.260711 10.412933 6.486681 1.163207 9.126227 20 C 5.642871 7.882506 2.462903 5.393135 6.868942 21 C 6.554742 8.806560 3.732658 4.832391 7.735566 22 C 7.280034 9.531830 4.877856 3.510297 8.354278 23 C 7.206583 9.422233 5.089873 2.592217 8.190273 24 C 6.384990 8.561702 4.252117 3.510859 7.372414 25 C 5.551871 7.754298 2.871213 4.833520 6.671747 26 C 4.023915 4.382675 4.427092 11.345554 4.659757 27 C 4.398077 4.502540 5.182016 11.509318 4.788078 28 C 5.483865 5.080343 6.531503 12.822274 5.635629 29 C 6.176471 5.530729 7.208145 13.915481 6.306679 30 C 5.916762 5.429109 6.690577 13.790394 6.209232 31 C 4.909447 4.874155 5.366030 12.572103 5.435022 32 H 2.101052 2.151162 6.370070 9.682554 1.081941 33 H 3.232416 2.149299 6.169745 12.299350 3.147101 34 H 3.261639 5.056509 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908175 8.932340 3.350784 7.717407 8.207320 37 H 6.921467 9.124508 4.073545 5.635895 8.124801 38 H 8.109800 10.340668 5.835957 3.493170 9.151534 39 H 6.645496 8.712853 4.891962 3.494528 7.514774 40 H 5.142448 7.241777 2.525467 5.647407 6.240649 41 H 4.189414 4.576451 4.923846 10.699614 4.596015 42 H 7.124383 6.257630 8.281162 14.916465 7.132408 43 H 6.713676 6.094999 7.452702 14.704881 6.976498 44 H 3.262706 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752448 46 H 5.647718 6.984985 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470413 10.546368 7.752711 48 H 6.086796 6.954802 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789563 4.817748 3.915583 4.672554 18 C 6.680886 4.387788 4.270168 3.670775 4.346705 19 C 10.393929 8.972060 8.928114 8.919972 9.263386 20 C 7.399986 5.369005 5.282848 4.933551 5.478302 21 C 8.386628 6.411887 6.528378 6.146314 6.769076 22 C 9.268718 7.492010 7.594974 7.344615 7.885200 23 C 9.275046 7.683406 7.629075 7.543388 7.934278 24 C 8.392707 6.839684 6.597965 6.599050 6.872940 25 C 7.414253 5.641181 5.342742 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751897 3.587976 2.534604 3.622778 3.664327 28 C 4.416128 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676390 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874321 5.925275 34 H 4.413546 2.665743 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747487 5.877041 4.951741 5.671676 37 H 8.625544 6.564918 6.820716 6.312899 7.046796 38 H 10.103844 8.352774 8.556531 8.275335 8.863584 39 H 8.645539 7.296849 6.939100 7.074749 7.214822 40 H 6.868800 5.155106 4.627091 4.613640 4.791243 41 H 4.046703 3.828658 2.726203 3.862672 3.817610 42 H 5.547964 6.138367 5.438428 6.176510 6.056794 43 H 5.013811 5.081043 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732846 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764667 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907454 9.546682 30 C 5.875430 8.224403 7.967953 12.731050 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955806 7.073275 8.927371 7.172772 33 H 5.731593 7.623520 7.225563 11.306786 8.092713 34 H 2.423631 4.173432 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888079 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616715 43 H 6.521785 8.787394 8.671920 13.627367 9.876298 44 H 3.380031 5.139835 5.009019 9.885453 6.130865 45 H 2.556541 3.927159 3.540190 8.132906 4.485797 46 H 2.766994 4.796204 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435817 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036478 9.077453 9.031273 7.922563 6.712388 27 C 8.698280 9.605502 9.359302 8.137004 7.052973 28 C 10.081531 10.988730 10.717730 9.473253 8.413846 29 C 10.846830 11.853706 11.708772 10.518604 9.377764 30 C 10.332354 11.439381 11.457456 10.361841 9.131773 31 C 8.978987 10.110013 10.189889 9.146948 7.885049 32 H 7.948451 8.400358 8.132907 7.369519 6.859037 33 H 9.105688 10.072791 10.137518 9.239046 8.180501 34 H 5.103341 5.998941 5.846432 4.729970 3.535821 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932191 4.252797 5.275705 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663089 7.389024 6.406318 42 H 11.923899 12.919674 12.745668 11.534794 10.415947 43 H 11.065117 12.224342 12.325167 11.275107 10.012324 44 H 7.095363 8.254095 8.567408 7.791193 6.554822 45 H 5.426150 6.526813 6.825768 6.107348 4.917485 46 H 6.440751 7.428331 7.307564 6.150640 4.920073 47 H 6.779487 7.936261 8.091764 7.127057 5.814710 48 H 7.831980 8.935015 8.935037 7.822234 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627983 5.616685 6.436699 7.198457 7.208000 33 H 3.174157 3.707429 4.121303 4.109429 3.623703 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220648 37 H 8.340758 9.143977 10.514595 11.166466 10.527501 38 H 10.055776 10.629490 12.015082 12.850792 12.390357 39 H 8.144736 8.174152 9.455692 10.593224 10.578459 40 H 5.893494 6.117424 7.455300 8.467903 8.313840 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995524 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653433 4.731987 5.436512 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163172 0.000000 34 H 4.434974 5.040313 4.990437 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760482 8.544699 5.216189 5.207827 37 H 9.150415 8.403819 9.278498 5.631688 6.818149 38 H 11.044757 9.155411 10.910920 7.022425 8.942672 39 H 9.441222 7.423498 9.517794 5.019207 8.084084 40 H 7.126851 6.494737 7.597357 2.752230 5.630485 41 H 3.369651 5.280839 4.269611 3.172575 4.523807 42 H 3.390748 7.979713 4.876513 6.933496 6.066637 43 H 2.136503 7.996124 4.120423 6.556915 4.579108 44 H 2.813039 5.156231 2.674049 3.644859 2.556626 45 H 4.109387 4.602896 3.785355 2.558479 3.022900 46 H 4.246920 7.426668 6.270242 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749374 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312219 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302913 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804208 10.086099 7.324564 5.426007 42 H 11.096124 12.249517 13.922141 11.567805 9.485745 43 H 9.734638 11.177305 13.144229 11.543740 9.235796 44 H 6.030745 7.107317 9.061386 8.306308 6.113505 45 H 4.832543 5.528714 7.345100 6.678571 4.606655 46 H 5.807123 6.876371 8.453258 6.377334 4.041521 47 H 5.372219 6.965025 8.864983 7.545730 5.158392 48 H 6.703003 8.111956 9.924057 8.087244 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390634 6.054385 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824662 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695063026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000013 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3170. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3110 758. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000045 0.000000721 0.000000300 2 9 0.000000286 0.000001107 0.000000665 3 9 -0.000000453 0.000000355 -0.000000109 4 8 -0.000000156 -0.000000023 -0.000000177 5 7 0.000000727 -0.000000153 0.000000278 6 7 0.000000766 -0.000000608 0.000000261 7 7 0.000000974 -0.000000543 0.000000400 8 7 -0.000000240 0.000000060 -0.000000082 9 7 -0.000000469 -0.000002020 -0.000001191 10 6 0.000000943 -0.000000773 0.000000184 11 6 0.000000909 -0.000000013 0.000000525 12 6 0.000000475 0.000000143 0.000000367 13 6 0.000000052 0.000000338 0.000000156 14 6 -0.000000197 0.000000649 0.000000181 15 6 -0.000000613 0.000000804 -0.000000017 16 6 -0.000000057 0.000000427 0.000000089 17 6 -0.000000014 0.000000272 0.000000095 18 6 -0.000000128 -0.000000062 -0.000000085 19 6 -0.000000126 -0.000001861 -0.000000755 20 6 -0.000000189 -0.000000487 -0.000000277 21 6 -0.000000048 -0.000000619 -0.000000396 22 6 -0.000000200 -0.000000994 -0.000000492 23 6 -0.000000422 -0.000001235 -0.000000807 24 6 -0.000000458 -0.000001125 -0.000000932 25 6 -0.000000445 -0.000000729 -0.000000551 26 6 -0.000000005 0.000000525 0.000000257 27 6 -0.000000210 0.000000350 0.000000019 28 6 -0.000000243 0.000000524 0.000000099 29 6 -0.000000113 0.000000918 0.000000333 30 6 0.000000096 0.000001095 0.000000501 31 6 0.000000137 0.000000906 0.000000478 32 1 0.000001014 -0.000001132 0.000000115 33 1 0.000000915 0.000000181 0.000000656 34 1 -0.000000168 -0.000000156 -0.000000141 35 1 -0.000000046 0.000000929 0.000000386 36 1 0.000000042 0.000000265 0.000000133 37 1 0.000000140 -0.000000447 -0.000000127 38 1 0.000000042 -0.000001174 -0.000000474 39 1 -0.000000596 -0.000001360 -0.000000934 40 1 -0.000000523 -0.000000619 -0.000000572 41 1 -0.000000318 0.000000051 -0.000000172 42 1 -0.000000146 0.000001042 0.000000374 43 1 0.000000199 0.000001384 0.000000731 44 1 0.000000640 0.000000462 0.000000568 45 1 0.000000527 0.000000059 0.000000367 46 1 -0.000000793 0.000000537 -0.000000243 47 1 -0.000000788 0.000001031 -0.000000017 48 1 -0.000000677 0.000000998 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 RMS 0.000000606 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 0.000000036 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= -3.64D-12 DEPred=-6.12D-12 R= 5.94D-01 Trust test= 5.94D-01 RLast= 5.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 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 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-2.52405150D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 -0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 -0.00000 0.00000 0.00000 0.00000 2.14388 A41 2.15705 0.00000 0.00000 -0.00000 -0.00000 2.15705 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 0.00000 -0.00000 -0.00000 2.24930 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11524 -0.00000 0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07542 -0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 0.00000 0.00000 -0.00000 -0.00000 2.09545 A59 2.09359 -0.00000 0.00000 0.00000 0.00000 2.09359 A60 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10899 0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A66 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 A73 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A74 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A75 2.06190 0.00000 0.00000 -0.00000 -0.00000 2.06190 A76 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A77 2.11967 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-3.13235 0.00000 0.00000 0.00000 0.00000 -3.13235 D12 -3.11433 0.00000 0.00000 -0.00000 -0.00000 -3.11433 D13 0.03879 -0.00000 0.00000 -0.00000 -0.00000 0.03879 D14 -1.55501 0.00000 0.00000 0.00001 0.00001 -1.55499 D15 2.58200 0.00000 0.00000 0.00001 0.00001 2.58201 D16 0.54351 0.00000 0.00000 0.00001 0.00001 0.54352 D17 1.55411 0.00000 0.00000 0.00002 0.00002 1.55413 D18 -0.59207 0.00000 0.00000 0.00002 0.00002 -0.59205 D19 -2.63056 0.00000 0.00000 0.00002 0.00002 -2.63054 D20 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00194 -0.00000 0.00000 -0.00000 -0.00000 0.00194 D25 3.13150 -0.00000 0.00000 0.00000 0.00000 3.13150 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12396 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14158 0.00000 0.00000 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D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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=-1.075880D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979389 6.699117 2 9 0 -1.993586 10.817057 2.790058 3 9 0 2.391082 9.345649 -0.041698 4 8 0 1.083796 8.428310 4.480285 5 7 0 1.110952 11.214349 5.090829 6 7 0 2.125216 10.941050 5.939607 7 7 0 2.681773 12.650532 4.565859 8 7 0 -0.489283 7.380107 6.492276 9 7 0 3.766233 4.199925 11.972469 10 6 0 3.039711 11.827074 5.584908 11 6 0 1.460307 12.231187 4.281568 12 6 0 -0.109733 10.439015 5.114067 13 6 0 -0.053226 9.196318 4.182439 14 6 0 -1.352498 8.344417 4.379583 15 6 0 -1.369603 7.119273 3.455852 16 6 0 -1.475248 7.895610 5.810156 17 6 0 -2.183636 7.277656 8.054228 18 6 0 -0.864002 7.030441 7.772137 19 6 0 2.981161 4.681982 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110535 6.363066 10.063675 22 6 0 0.820062 5.787237 10.912892 23 6 0 2.016352 5.273841 10.389998 24 6 0 2.265930 5.345778 9.012361 25 6 0 1.325519 5.921013 8.171984 26 6 0 0.071675 9.646019 2.730613 27 6 0 1.188210 9.284998 1.974456 28 6 0 1.302801 9.709728 0.659453 29 6 0 0.338856 10.493384 0.044095 30 6 0 -0.779688 10.860659 0.785681 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997087 11.884013 6.085693 33 1 0 0.802705 12.631589 3.522675 34 1 0 0.898810 7.980882 5.329979 35 1 0 -2.210899 8.979278 4.143883 36 1 0 -2.733830 7.070001 8.960797 37 1 0 -1.020615 6.776511 10.485655 38 1 0 0.630900 5.740015 11.979866 39 1 0 3.190894 4.948740 8.607950 40 1 0 1.514023 5.969849 7.105424 41 1 0 1.960924 8.672309 2.421531 42 1 0 0.461936 10.806432 -0.986569 43 1 0 -1.566283 11.471868 0.357106 44 1 0 -0.941655 11.087914 4.835977 45 1 0 -0.251921 10.115135 6.146431 46 1 0 -0.489819 6.497029 3.635494 47 1 0 -2.264908 6.519236 3.637489 48 1 0 -1.371357 7.427245 2.407449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927237 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795710 0.000000 5 N 5.446905 3.884526 5.610135 2.852282 0.000000 6 N 5.938298 5.186479 6.196128 3.086752 1.350499 7 N 7.632936 5.326732 5.677704 4.515308 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384772 9 N 9.349247 12.699553 13.141908 9.011523 10.178882 10 C 7.218610 5.845118 6.183598 4.073989 2.083184 11 C 6.596198 4.019172 5.280465 3.826633 1.345701 12 C 4.088689 3.015433 5.833647 2.422628 1.446290 13 C 4.036800 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715557 3.808707 5.597531 2.963480 5.059245 16 C 1.737249 4.233736 7.162075 2.932752 4.268476 17 C 1.714649 6.346256 9.526209 4.977267 5.927360 18 C 2.543235 6.358894 8.775636 4.072376 5.347424 19 C 8.188894 11.583014 12.242485 7.976889 9.179140 20 C 3.982879 7.642660 9.472171 4.749097 6.060093 21 C 4.699298 8.734382 10.829240 6.071730 7.053806 22 C 6.073852 9.959725 11.624691 6.958682 7.964582 23 C 6.764698 10.225749 11.204478 6.763509 8.011903 24 C 6.297186 9.316406 9.899021 5.607063 7.152098 25 C 4.981851 7.997052 8.962596 4.469185 6.128536 26 C 5.267916 2.374904 3.627062 2.359779 3.018340 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035932 4.683779 29 C 7.843983 3.617370 2.352932 4.949672 5.156108 30 C 6.931673 2.343710 3.610207 4.799895 4.715285 31 C 5.611304 1.354449 4.068829 3.688062 3.682867 32 H 8.006221 6.920099 6.824035 4.796507 3.125377 33 H 6.777307 3.412989 5.101480 4.320136 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249232 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257163 10.606046 6.041049 6.850885 37 H 4.423488 8.746136 11.360692 6.574303 7.303570 38 H 6.770154 10.822055 12.673470 7.979710 8.812356 39 H 7.122450 9.755196 9.735960 5.795248 7.480251 40 H 4.926378 7.377068 7.952774 3.622221 5.632570 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994052 6.125552 43 H 7.374025 2.555508 4.510054 5.769469 5.444450 44 H 4.150909 2.316400 6.159086 3.361913 2.072228 45 H 3.497173 3.845950 6.772778 2.721316 2.044502 46 H 4.208566 4.651744 5.471377 2.630548 5.189757 47 H 3.463582 4.388965 6.572920 3.945718 5.962609 48 H 4.611342 3.467619 4.882064 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452120 6.445468 0.000000 9 N 9.194082 11.289229 7.632528 0.000000 10 C 1.321798 1.358184 5.749142 9.975078 0.000000 11 C 2.203554 1.322366 5.676364 11.356427 2.087228 12 C 2.434862 3.603310 3.376454 10.049231 3.473816 13 C 3.298082 4.422536 2.970542 10.011832 4.295818 14 C 4.612015 5.903615 2.477601 10.051375 5.733516 15 C 5.743587 6.945544 3.172203 10.364949 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038070 8.044173 2.306734 7.760540 7.353781 18 C 5.252281 7.378222 1.378668 6.862484 6.559774 19 C 8.260731 10.412963 6.486681 1.163207 9.126258 20 C 5.642884 7.882520 2.462903 5.393134 6.868959 21 C 6.554728 8.806543 3.732654 4.832391 7.735553 22 C 7.280026 9.531821 4.877854 3.510297 8.354273 23 C 7.206601 9.422259 5.089872 2.592218 8.190300 24 C 6.385036 8.561760 4.252119 3.510859 7.372473 25 C 5.551918 7.754353 2.871216 4.833520 6.671804 26 C 4.023902 4.382674 4.427092 11.345555 4.659747 27 C 4.398058 4.502545 5.182016 11.509320 4.788065 28 C 5.483844 5.080344 6.531503 12.822276 5.635611 29 C 6.176451 5.530722 7.208145 13.915483 6.306659 30 C 5.916746 5.429097 6.690576 13.790396 6.209214 31 C 4.909435 4.874145 5.366030 12.572105 5.435009 32 H 2.101052 2.151162 6.370087 9.682596 1.081941 33 H 3.232416 2.149299 6.169751 12.299369 3.147101 34 H 3.261644 5.056527 1.907529 8.163359 4.409267 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908180 8.932333 3.350784 7.717404 8.207323 37 H 6.921430 9.124461 4.073539 5.635896 8.124762 38 H 8.109777 10.340640 5.835954 3.493171 9.151511 39 H 6.645563 8.712939 4.891965 3.494528 7.514860 40 H 5.142522 7.241861 2.525473 5.647407 6.240735 41 H 4.189396 4.576464 4.923847 10.699616 4.596006 42 H 7.124362 6.257622 8.281162 14.916467 7.132387 43 H 6.713662 6.094984 7.452701 14.704882 6.976479 44 H 3.262708 3.955245 4.086050 10.978985 4.118073 45 H 2.525014 4.187243 2.767007 9.223773 3.752451 46 H 5.647714 6.984996 2.990156 9.638248 6.683350 47 H 6.642693 7.932484 3.470410 10.546362 7.752713 48 H 6.086788 6.954805 4.179245 11.326961 6.993730 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392792 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901006 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969525 2.522588 1.504339 2.481252 17 C 7.214482 4.789552 4.817745 3.915583 4.672559 18 C 6.680886 4.387782 4.270166 3.670775 4.346705 19 C 10.393949 8.972061 8.928115 8.919971 9.263382 20 C 7.399993 5.369001 5.282846 4.933550 5.478300 21 C 8.386605 6.411862 6.528364 6.146310 6.769079 22 C 9.268703 7.491990 7.594963 7.344611 7.885201 23 C 9.275062 7.683405 7.629074 7.543387 7.934274 24 C 8.392752 6.839702 6.597976 6.599052 6.872931 25 C 7.414297 5.641201 5.342755 5.237076 5.562501 26 C 3.319165 2.518453 1.525002 2.538019 2.997950 27 C 3.751911 3.587975 2.534604 3.622778 3.664329 28 C 4.416139 4.729767 3.809702 4.770121 4.655325 29 C 4.715272 5.090069 4.354538 5.125933 5.093481 30 C 4.372316 4.400176 3.851719 4.424445 4.634197 31 C 3.676386 3.114031 2.564716 3.127938 3.614974 32 H 3.132195 4.460723 5.220260 6.637591 7.643309 33 H 1.081055 2.858750 3.601248 4.874324 5.925286 34 H 4.413563 2.665744 1.923670 2.470586 3.066010 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131655 5.747476 5.877038 4.951741 5.671681 37 H 8.625495 6.564876 6.820692 6.312891 7.046802 38 H 10.103813 8.352745 8.556514 8.275330 8.863588 39 H 8.645609 7.296882 6.939120 7.074753 7.214809 40 H 6.868872 5.155146 4.627118 4.613646 4.791227 41 H 4.046723 3.828657 2.726203 3.862673 3.817611 42 H 5.547967 6.138368 5.438428 6.176510 6.056796 43 H 5.013803 5.081043 4.701132 5.099703 5.346587 44 H 2.717326 1.091099 2.189647 2.811381 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178950 46 H 6.091057 4.227280 2.788534 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882899 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597312 2.535712 1.469441 4.229928 0.000000 21 C 4.722664 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452352 2.424894 23 C 6.327708 5.206822 4.270279 1.429011 2.800917 24 C 5.545463 4.944573 3.764667 2.452433 2.425319 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290604 6.763101 27 C 4.872063 7.236187 6.550397 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745428 29 C 6.579276 8.992559 8.553448 12.907455 9.546681 30 C 5.875430 8.224400 7.967951 12.731051 9.097488 31 C 4.534315 6.862764 6.616149 11.491817 7.770045 32 H 6.777148 7.955815 7.073291 8.927411 7.172795 33 H 5.731591 7.623503 7.225558 11.306802 8.092715 34 H 2.423632 4.173432 3.158319 7.100100 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829013 2.741459 2.729870 4.583061 2.163391 38 H 6.866424 5.069180 4.648109 2.675454 3.408064 39 H 6.187453 5.883539 4.634031 2.675956 3.408612 40 H 3.784444 4.035254 2.687819 4.592467 2.152602 41 H 4.888079 7.130898 6.269364 9.753095 6.897771 42 H 7.643366 10.059191 9.629701 13.924449 10.616715 43 H 6.521784 8.787391 8.671918 13.627368 9.876296 44 H 3.380022 5.139817 5.009007 9.885450 6.130856 45 H 2.556540 3.927149 3.540183 8.132904 4.485790 46 H 2.766994 4.796208 4.187644 8.573817 5.083993 47 H 2.690436 4.482119 4.395359 9.435812 5.582033 48 H 3.436360 5.706863 5.403216 10.241550 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036466 9.077443 9.031273 7.922574 6.712400 27 C 8.698269 9.605493 9.359303 8.137016 7.052985 28 C 10.081520 10.988720 10.717731 9.473264 8.413858 29 C 10.846818 11.853696 11.708772 10.518615 9.377775 30 C 10.332341 11.439371 11.457456 10.361851 9.131784 31 C 8.978974 10.110002 10.189889 9.146958 7.885060 32 H 7.948444 8.400358 8.132942 7.369587 6.859100 33 H 9.105661 10.072773 10.137530 9.239086 8.180540 34 H 5.103331 5.998933 5.846432 4.729982 3.535836 35 H 6.804413 8.074362 8.403206 7.546283 6.171291 36 H 2.932196 4.252799 5.275702 5.288970 4.291936 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875421 3.411257 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247782 9.040376 8.663090 7.389037 6.406331 42 H 11.923888 12.919664 12.745668 11.534805 10.415958 43 H 11.065105 12.224331 12.325167 11.275117 10.012334 44 H 7.095334 8.254072 8.567403 7.791207 6.554836 45 H 5.426123 6.526790 6.825764 6.107363 4.917503 46 H 6.440754 7.428332 7.307559 6.150628 4.920060 47 H 6.779496 7.936267 8.091759 7.127043 5.814695 48 H 7.831982 8.935015 8.935033 7.822226 6.540011 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627969 5.616666 6.436674 7.198431 7.207978 33 H 3.174176 3.707461 4.121335 4.109451 3.623713 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600774 10.033371 9.220645 37 H 8.340735 9.143956 10.514574 11.166445 10.527479 38 H 10.055759 10.629475 12.015067 12.850776 12.390341 39 H 8.144757 8.174174 9.455713 10.593244 10.578479 40 H 5.893519 6.117450 7.455324 8.467925 8.313861 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995529 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324187 3.653436 4.731991 5.436516 5.219839 47 H 4.007345 4.726430 5.637063 5.957006 5.402466 48 H 2.666408 3.192195 3.926365 4.232196 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472040 0.000000 33 H 3.117172 4.163172 0.000000 34 H 4.434974 5.040324 4.990456 0.000000 35 H 2.835357 7.123707 4.775676 3.474753 0.000000 36 H 7.860921 8.760490 8.544678 5.216188 5.207827 37 H 9.150392 8.403784 9.278444 5.631670 6.818140 38 H 11.044741 9.155393 10.910884 7.022412 8.942667 39 H 9.441241 7.423594 9.517859 5.019227 8.084090 40 H 7.126873 6.494829 7.597423 2.752262 5.630492 41 H 3.369651 5.280822 4.269647 3.172574 4.523807 42 H 3.390748 7.979684 4.876536 6.933496 6.066636 43 H 2.136503 7.996102 4.120423 6.556915 4.579106 44 H 2.813042 5.156232 2.674039 3.644859 2.556623 45 H 4.109389 4.602900 3.785350 2.558478 3.022907 46 H 4.246923 7.426668 6.270260 2.646013 3.063027 47 H 4.426128 8.601576 6.839904 3.874279 2.512201 48 H 3.062288 7.887487 5.749388 3.741838 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312235 0.000000 38 H 4.712224 2.456521 0.000000 39 H 6.302904 4.960175 4.306913 0.000000 40 H 4.764137 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804188 10.086084 7.324587 5.426036 42 H 11.096122 12.249496 13.922125 11.567825 9.485767 43 H 9.734634 11.177282 13.144212 11.543759 9.235816 44 H 6.030726 7.107270 9.061352 8.306335 6.113537 45 H 4.832532 5.528667 7.345067 6.678599 4.606693 46 H 5.807128 6.876378 8.453262 6.377317 4.041499 47 H 5.372228 6.965043 8.864996 7.545709 5.158364 48 H 6.703009 8.111959 9.924059 8.087233 5.702665 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538488 0.000000 45 H 4.566542 7.201887 6.089709 1.771813 0.000000 46 H 3.494523 6.390638 6.054389 4.766711 4.410452 47 H 4.896114 6.870054 5.981434 4.905118 4.824665 48 H 3.557314 5.128277 4.538819 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693218530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000019 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 4.00D-15 for 3318. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2865 2405. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3318. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2799 368. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000033 0.000000713 0.000000317 2 9 0.000000351 0.000001087 0.000000667 3 9 -0.000000422 0.000000340 -0.000000117 4 8 -0.000000141 -0.000000065 -0.000000023 5 7 0.000000765 -0.000000130 0.000000479 6 7 0.000000641 -0.000000570 0.000000073 7 7 0.000001125 -0.000000445 0.000000409 8 7 -0.000000149 0.000000043 -0.000000060 9 7 -0.000000369 -0.000002076 -0.000001104 10 6 0.000000940 -0.000000785 0.000000285 11 6 0.000000796 -0.000000260 0.000000407 12 6 0.000000523 0.000000263 0.000000387 13 6 0.000000005 0.000000286 0.000000161 14 6 -0.000000167 0.000000653 0.000000154 15 6 -0.000000667 0.000000825 -0.000000043 16 6 -0.000000215 0.000000474 0.000000143 17 6 -0.000000026 0.000000260 0.000000104 18 6 -0.000000118 -0.000000046 -0.000000149 19 6 -0.000000536 -0.000001608 -0.000001111 20 6 -0.000000196 -0.000000477 -0.000000384 21 6 -0.000000028 -0.000000678 -0.000000247 22 6 -0.000000059 -0.000001083 -0.000000517 23 6 -0.000000234 -0.000001333 -0.000000747 24 6 -0.000000439 -0.000001144 -0.000000654 25 6 -0.000000385 -0.000000717 -0.000000550 26 6 -0.000000027 0.000000538 0.000000178 27 6 -0.000000222 0.000000344 0.000000040 28 6 -0.000000264 0.000000551 0.000000059 29 6 -0.000000103 0.000000895 0.000000326 30 6 0.000000063 0.000001098 0.000000566 31 6 0.000000113 0.000000904 0.000000463 32 1 0.000001032 -0.000001123 0.000000132 33 1 0.000000925 0.000000208 0.000000623 34 1 -0.000000164 -0.000000109 -0.000000192 35 1 -0.000000020 0.000000933 0.000000390 36 1 -0.000000013 0.000000275 0.000000124 37 1 0.000000112 -0.000000488 -0.000000122 38 1 0.000000001 -0.000001184 -0.000000525 39 1 -0.000000627 -0.000001300 -0.000000953 40 1 -0.000000494 -0.000000600 -0.000000564 41 1 -0.000000341 0.000000061 -0.000000174 42 1 -0.000000148 0.000001052 0.000000359 43 1 0.000000206 0.000001391 0.000000718 44 1 0.000000642 0.000000450 0.000000614 45 1 0.000000525 0.000000035 0.000000301 46 1 -0.000000779 0.000000534 -0.000000235 47 1 -0.000000772 0.000001033 -0.000000024 48 1 -0.000000678 0.000000976 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000034 Search for a local minimum. Step number 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= 8.19D-12 DEPred=-1.08D-11 R=-7.61D-01 Trust test=-7.61D-01 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 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 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-2.33531855D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -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 0.000138 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.018293D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965473 7.979386 6.699118 2 9 0 -1.993587 10.817062 2.790058 3 9 0 2.391072 9.345639 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110959 11.214344 5.090830 6 7 0 2.125212 10.941048 5.939622 7 7 0 2.681800 12.650505 4.565857 8 7 0 -0.489284 7.380114 6.492279 9 7 0 3.766240 4.199939 11.972470 10 6 0 3.039719 11.827058 5.584922 11 6 0 1.460333 12.231167 4.281558 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277651 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981167 4.681994 11.262305 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110551 6.363032 10.063671 22 6 0 0.820047 5.787207 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265950 5.345821 9.012366 25 6 0 1.325537 5.921053 8.171990 26 6 0 0.071671 9.646019 2.730611 27 6 0 1.188203 9.284994 1.974452 28 6 0 1.302793 9.709722 0.659448 29 6 0 0.338849 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883996 6.085717 33 1 0 0.802744 12.631564 3.522651 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979286 4.143888 36 1 0 -2.733834 7.069993 8.960795 37 1 0 -1.020647 6.776446 10.485649 38 1 0 0.630872 5.739956 11.979858 39 1 0 3.190928 4.948813 8.607959 40 1 0 1.514054 5.969914 7.105433 41 1 0 1.960917 8.672304 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566287 11.471869 0.357104 44 1 0 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6.346261 9.526209 4.977269 5.927365 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242484 7.976887 9.179127 20 C 3.982879 7.642662 9.472171 4.749097 6.060089 21 C 4.699297 8.734394 10.829250 6.071741 7.053826 22 C 6.073851 9.959736 11.624699 6.958691 7.964597 23 C 6.764699 10.225750 11.204477 6.763508 8.011893 24 C 6.297188 9.316397 9.899009 5.607050 7.152064 25 C 4.981853 7.997042 8.962585 4.469170 6.128501 26 C 5.267918 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611307 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920110 6.824063 4.796505 3.125377 33 H 6.777327 3.413001 5.101442 4.320113 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746160 11.360710 6.574324 7.303613 38 H 6.770153 10.822071 12.673485 7.979725 8.812385 39 H 7.122453 9.755179 9.735940 5.795225 7.480198 40 H 4.926382 7.377049 7.952751 3.622189 5.632509 41 H 6.561040 4.513746 2.589579 2.251080 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150927 2.316398 6.159082 3.361913 2.072229 45 H 3.497180 3.845946 6.772779 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463572 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452109 6.445456 0.000000 9 N 9.194061 11.289198 7.632529 0.000000 10 C 1.321798 1.358184 5.749128 9.975046 0.000000 11 C 2.203554 1.322366 5.676356 11.356406 2.087228 12 C 2.434862 3.603310 3.376454 10.049230 3.473816 13 C 3.298086 4.422531 2.970542 10.011832 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733514 15 C 5.743590 6.945539 3.172206 10.364954 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038065 8.044177 2.306733 7.760541 7.353777 18 C 5.252272 7.378216 1.378668 6.862484 6.559763 19 C 8.260712 10.412934 6.486681 1.163207 9.126228 20 C 5.642871 7.882507 2.462903 5.393135 6.868943 21 C 6.554742 8.806560 3.732658 4.832391 7.735565 22 C 7.280034 9.531830 4.877856 3.510297 8.354278 23 C 7.206583 9.422234 5.089873 2.592218 8.190274 24 C 6.384992 8.561704 4.252117 3.510859 7.372416 25 C 5.551873 7.754300 2.871213 4.833520 6.671749 26 C 4.023915 4.382675 4.427092 11.345554 4.659757 27 C 4.398076 4.502541 5.182016 11.509318 4.788078 28 C 5.483865 5.080343 6.531503 12.822275 5.635629 29 C 6.176470 5.530729 7.208145 13.915481 6.306679 30 C 5.916761 5.429109 6.690577 13.790395 6.209232 31 C 4.909447 4.874154 5.366030 12.572104 5.435022 32 H 2.101052 2.151162 6.370071 9.682555 1.081941 33 H 3.232416 2.149299 6.169745 12.299351 3.147101 34 H 3.261640 5.056509 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908175 8.932340 3.350784 7.717407 8.207320 37 H 6.921466 9.124507 4.073545 5.635895 8.124800 38 H 8.109800 10.340668 5.835957 3.493170 9.151533 39 H 6.645499 8.712856 4.891962 3.494528 7.514777 40 H 5.142451 7.241779 2.525468 5.647407 6.240652 41 H 4.189414 4.576451 4.923846 10.699614 4.596015 42 H 7.124382 6.257630 8.281162 14.916466 7.132408 43 H 6.713676 6.094999 7.452702 14.704881 6.976498 44 H 3.262706 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752448 46 H 5.647718 6.984985 2.990160 9.638254 6.683348 47 H 6.642694 7.932479 3.470413 10.546367 7.752711 48 H 6.086796 6.954802 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900999 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789562 4.817748 3.915583 4.672554 18 C 6.680886 4.387788 4.270168 3.670775 4.346705 19 C 10.393930 8.972060 8.928114 8.919972 9.263386 20 C 7.399987 5.369005 5.282848 4.933551 5.478301 21 C 8.386627 6.411886 6.528377 6.146314 6.769076 22 C 9.268717 7.492009 7.594973 7.344614 7.885200 23 C 9.275047 7.683406 7.629075 7.543388 7.934278 24 C 8.392709 6.839685 6.597965 6.599050 6.872939 25 C 7.414255 5.641182 5.342743 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751897 3.587976 2.534604 3.622778 3.664327 28 C 4.416128 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874321 5.925275 34 H 4.413546 2.665743 1.923669 2.470586 3.066013 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747486 5.877041 4.951741 5.671676 37 H 8.625543 6.564917 6.820716 6.312899 7.046796 38 H 10.103844 8.352774 8.556531 8.275335 8.863584 39 H 8.645542 7.296851 6.939101 7.074749 7.214821 40 H 6.868802 5.155108 4.627092 4.613641 4.791242 41 H 4.046704 3.828658 2.726203 3.862672 3.817610 42 H 5.547964 6.138367 5.438428 6.176510 6.056794 43 H 5.013810 5.081043 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732847 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403227 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764667 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519816 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907454 9.546682 30 C 5.875430 8.224403 7.967953 12.731051 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955806 7.073276 8.927373 7.172773 33 H 5.731593 7.623520 7.225563 11.306787 8.092714 34 H 2.423631 4.173432 3.158320 7.100099 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940728 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888079 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924448 10.616715 43 H 6.521785 8.787394 8.671920 13.627367 9.876298 44 H 3.380031 5.139834 5.009018 9.885453 6.130865 45 H 2.556541 3.927158 3.540190 8.132907 4.485797 46 H 2.766994 4.796204 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435816 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036478 9.077453 9.031274 7.922564 6.712389 27 C 8.698280 9.605502 9.359302 8.137005 7.052973 28 C 10.081531 10.988729 10.717731 9.473254 8.413846 29 C 10.846829 11.853706 11.708772 10.518604 9.377764 30 C 10.332353 11.439381 11.457456 10.361841 9.131774 31 C 8.978987 10.110012 10.189889 9.146949 7.885050 32 H 7.948451 8.400358 8.132908 7.369522 6.859039 33 H 9.105687 10.072791 10.137519 9.239047 8.180503 34 H 5.103341 5.998941 5.846432 4.729971 3.535822 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932191 4.252797 5.275705 5.288976 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663089 7.389025 6.406318 42 H 11.923899 12.919674 12.745668 11.534795 10.415948 43 H 11.065117 12.224342 12.325168 11.275108 10.012324 44 H 7.095362 8.254095 8.567408 7.791194 6.554823 45 H 5.426150 6.526812 6.825768 6.107349 4.917486 46 H 6.440751 7.428331 7.307564 6.150640 4.920072 47 H 6.779487 7.936261 8.091763 7.127056 5.814710 48 H 7.831980 8.935015 8.935037 7.822234 6.540018 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627983 5.616685 6.436699 7.198456 7.208000 33 H 3.174157 3.707429 4.121303 4.109429 3.623703 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220647 37 H 8.340757 9.143976 10.514595 11.166466 10.527501 38 H 10.055775 10.629490 12.015082 12.850792 12.390357 39 H 8.144737 8.174153 9.455693 10.593225 10.578460 40 H 5.893495 6.117425 7.455301 8.467904 8.313841 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995525 4.059895 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653433 4.731987 5.436512 5.219836 47 H 4.007344 4.726429 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163173 0.000000 34 H 4.434974 5.040314 4.990437 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760481 8.544698 5.216189 5.207826 37 H 9.150414 8.403818 9.278497 5.631688 6.818149 38 H 11.044757 9.155411 10.910919 7.022425 8.942672 39 H 9.441223 7.423501 9.517796 5.019208 8.084084 40 H 7.126851 6.494740 7.597359 2.752231 5.630486 41 H 3.369651 5.280838 4.269611 3.172575 4.523807 42 H 3.390748 7.979712 4.876514 6.933496 6.066637 43 H 2.136503 7.996124 4.120423 6.556915 4.579108 44 H 2.813039 5.156231 2.674049 3.644859 2.556626 45 H 4.109387 4.602896 3.785355 2.558479 3.022901 46 H 4.246920 7.426668 6.270242 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749375 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312220 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302913 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804207 10.086098 7.324565 5.426008 42 H 11.096124 12.249516 13.922141 11.567806 9.485746 43 H 9.734638 11.177305 13.144229 11.543741 9.235797 44 H 6.030744 7.107316 9.061385 8.306309 6.113506 45 H 4.832543 5.528713 7.345100 6.678572 4.606656 46 H 5.807123 6.876371 8.453258 6.377333 4.041520 47 H 5.372219 6.965026 8.864983 7.545729 5.158391 48 H 6.703003 8.111956 9.924057 8.087244 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494520 6.390634 6.054386 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824662 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695003947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 2941. 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 2941. Iteration 1 A^-1*A deviation from orthogonality is 3.73D-15 for 3054 2486. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000024 0.000000699 0.000000310 2 9 0.000000271 0.000001111 0.000000676 3 9 -0.000000470 0.000000361 -0.000000096 4 8 -0.000000136 -0.000000026 -0.000000201 5 7 0.000000552 -0.000000135 0.000000154 6 7 0.000000941 -0.000000666 0.000000439 7 7 0.000000843 -0.000000663 0.000000436 8 7 -0.000000175 0.000000058 -0.000000144 9 7 -0.000000409 -0.000002058 -0.000001135 10 6 0.000000943 -0.000000673 0.000000078 11 6 0.000001149 0.000000149 0.000000524 12 6 0.000000404 0.000000040 0.000000352 13 6 0.000000061 0.000000331 0.000000173 14 6 -0.000000186 0.000000645 0.000000205 15 6 -0.000000609 0.000000803 -0.000000010 16 6 -0.000000160 0.000000465 0.000000034 17 6 -0.000000050 0.000000287 0.000000069 18 6 -0.000000204 -0.000000076 0.000000031 19 6 -0.000000421 -0.000001679 -0.000001025 20 6 -0.000000180 -0.000000482 -0.000000278 21 6 -0.000000036 -0.000000634 -0.000000325 22 6 -0.000000024 -0.000001069 -0.000000558 23 6 -0.000000318 -0.000001299 -0.000000697 24 6 -0.000000477 -0.000001147 -0.000000738 25 6 -0.000000370 -0.000000768 -0.000000547 26 6 -0.000000009 0.000000528 0.000000279 27 6 -0.000000169 0.000000341 -0.000000019 28 6 -0.000000250 0.000000532 0.000000083 29 6 -0.000000110 0.000000910 0.000000350 30 6 0.000000120 0.000001089 0.000000476 31 6 0.000000111 0.000000935 0.000000452 32 1 0.000000974 -0.000001148 0.000000105 33 1 0.000000901 0.000000159 0.000000669 34 1 -0.000000175 -0.000000162 -0.000000120 35 1 -0.000000044 0.000000933 0.000000385 36 1 0.000000057 0.000000265 0.000000128 37 1 0.000000127 -0.000000433 -0.000000136 38 1 0.000000024 -0.000001157 -0.000000511 39 1 -0.000000633 -0.000001341 -0.000000949 40 1 -0.000000533 -0.000000611 -0.000000602 41 1 -0.000000316 0.000000049 -0.000000165 42 1 -0.000000147 0.000001039 0.000000383 43 1 0.000000200 0.000001382 0.000000737 44 1 0.000000634 0.000000485 0.000000554 45 1 0.000000531 0.000000058 0.000000402 46 1 -0.000000792 0.000000538 -0.000000243 47 1 -0.000000788 0.000001033 -0.000000016 48 1 -0.000000677 0.000001003 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000044 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= -8.19D-12 DEPred=-1.02D-11 R= 8.04D-01 Trust test= 8.04D-01 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 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 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-3.34869667D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. 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 3.28292 -0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 -0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11215 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 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D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000027 0.000004 NO Predicted change in Energy=-1.387689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965469 7.979391 6.699118 2 9 0 -1.993586 10.817056 2.790058 3 9 0 2.391085 9.345650 -0.041697 4 8 0 1.083797 8.428310 4.480286 5 7 0 1.110950 11.214351 5.090828 6 7 0 2.125217 10.941053 5.939604 7 7 0 2.681767 12.650538 4.565857 8 7 0 -0.489283 7.380105 6.492276 9 7 0 3.766230 4.199920 11.972469 10 6 0 3.039709 11.827079 5.584904 11 6 0 1.460301 12.231191 4.281569 12 6 0 -0.109733 10.439014 5.114067 13 6 0 -0.053225 9.196318 4.182439 14 6 0 -1.352497 8.344416 4.379582 15 6 0 -1.369601 7.119271 3.455852 16 6 0 -1.475247 7.895609 5.810156 17 6 0 -2.183635 7.277658 8.054229 18 6 0 -0.864002 7.030441 7.772138 19 6 0 2.981159 4.681979 11.262304 20 6 0 0.123673 6.433769 8.681939 21 6 0 -0.110532 6.363071 10.063676 22 6 0 0.820064 5.787241 10.912892 23 6 0 2.016351 5.273838 10.389998 24 6 0 2.265926 5.345770 9.012360 25 6 0 1.325516 5.921006 8.171984 26 6 0 0.071676 9.646019 2.730613 27 6 0 1.188212 9.284998 1.974457 28 6 0 1.302803 9.709729 0.659454 29 6 0 0.338858 10.493385 0.044096 30 6 0 -0.779687 10.860659 0.785681 31 6 0 -0.892152 10.436132 2.099934 32 1 0 3.997086 11.884020 6.085687 33 1 0 0.802697 12.631592 3.522677 34 1 0 0.898810 7.980881 5.329979 35 1 0 -2.210898 8.979276 4.143882 36 1 0 -2.733829 7.070004 8.960798 37 1 0 -1.020610 6.776521 10.485657 38 1 0 0.630905 5.740023 11.979868 39 1 0 3.190888 4.948727 8.607949 40 1 0 1.514018 5.969838 7.105422 41 1 0 1.960926 8.672310 2.421532 42 1 0 0.461938 10.806432 -0.986568 43 1 0 -1.566282 11.471867 0.357106 44 1 0 -0.941656 11.087912 4.835978 45 1 0 -0.251920 10.115134 6.146432 46 1 0 -0.489817 6.497028 3.635495 47 1 0 -2.264906 6.519235 3.637489 48 1 0 -1.371355 7.427244 2.407450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927235 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795710 0.000000 5 N 5.446903 3.884525 5.610133 2.852284 0.000000 6 N 5.938298 5.186478 6.196124 3.086753 1.350499 7 N 7.632934 5.326729 5.677704 4.515311 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384774 9 N 9.349246 12.699553 13.141907 9.011522 10.178886 10 C 7.218610 5.845115 6.183594 4.073991 2.083184 11 C 6.596195 4.019169 5.280466 3.826636 1.345701 12 C 4.088687 3.015433 5.833647 2.422628 1.446290 13 C 4.036799 2.886264 4.882650 1.404054 2.500587 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715559 3.808707 5.597532 2.963479 5.059245 16 C 1.737249 4.233736 7.162075 2.932752 4.268477 17 C 1.714649 6.346255 9.526209 4.977267 5.927359 18 C 2.543234 6.358894 8.775636 4.072376 5.347425 19 C 8.188894 11.583014 12.242485 7.976889 9.179144 20 C 3.982879 7.642660 9.472171 4.749097 6.060095 21 C 4.699298 8.734380 10.829239 6.071728 7.053804 22 C 6.073852 9.959724 11.624689 6.958680 7.964582 23 C 6.764698 10.225749 11.204478 6.763509 8.011906 24 C 6.297185 9.316408 9.899022 5.607065 7.152106 25 C 4.981850 7.997053 8.962598 4.469187 6.128544 26 C 5.267915 2.374904 3.627062 2.359779 3.018339 27 C 6.424959 3.624395 2.348501 2.650282 3.666080 28 C 7.595377 4.078214 1.344813 4.035932 4.683778 29 C 7.843982 3.617370 2.352932 4.949672 5.156106 30 C 6.931672 2.343710 3.610207 4.799895 4.715283 31 C 5.611303 1.354449 4.068829 3.688062 3.682865 32 H 8.006222 6.920096 6.824030 4.796508 3.125377 33 H 6.777302 3.412986 5.101485 4.320140 2.136046 34 H 4.099658 4.781322 5.739719 0.977953 3.249234 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448641 7.257162 10.606047 6.041048 6.850884 37 H 4.423488 8.746133 11.360689 6.574300 7.303564 38 H 6.770154 10.822053 12.673468 7.979708 8.812354 39 H 7.122450 9.755199 9.735964 5.795251 7.480262 40 H 4.926377 7.377071 7.952777 3.622226 5.632581 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994052 6.125550 43 H 7.374024 2.555508 4.510054 5.769469 5.444448 44 H 4.150905 2.316400 6.159087 3.361913 2.072228 45 H 3.497171 3.845951 6.772777 2.721315 2.044503 46 H 4.208568 4.651744 5.471378 2.630548 5.189757 47 H 3.463584 4.388966 6.572920 3.945718 5.962609 48 H 4.611343 3.467620 4.882064 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452124 6.445472 0.000000 9 N 9.194088 11.289238 7.632528 0.000000 10 C 1.321798 1.358184 5.749146 9.975087 0.000000 11 C 2.203554 1.322365 5.676367 11.356433 2.087228 12 C 2.434863 3.603310 3.376454 10.049232 3.473816 13 C 3.298081 4.422536 2.970542 10.011832 4.295818 14 C 4.612015 5.903615 2.477601 10.051375 5.733517 15 C 5.743587 6.945545 3.172202 10.364947 6.792520 16 C 4.717502 6.437266 1.305051 8.894116 5.990995 17 C 6.038072 8.044173 2.306734 7.760539 7.353783 18 C 5.252284 7.378224 1.378668 6.862483 6.559777 19 C 8.260737 10.412971 6.486680 1.163207 9.126267 20 C 5.642888 7.882524 2.462903 5.393134 6.868965 21 C 6.554729 8.806542 3.732654 4.832391 7.735554 22 C 7.280027 9.531822 4.877853 3.510297 8.354276 23 C 7.206607 9.422266 5.089872 2.592218 8.190309 24 C 6.385047 8.561772 4.252119 3.510859 7.372487 25 C 5.551929 7.754364 2.871216 4.833519 6.671816 26 C 4.023899 4.382674 4.427093 11.345555 4.659745 27 C 4.398055 4.502546 5.182017 11.509320 4.788063 28 C 5.483841 5.080343 6.531503 12.822276 5.635608 29 C 6.176448 5.530719 7.208145 13.915483 6.306655 30 C 5.916743 5.429093 6.690576 13.790396 6.209210 31 C 4.909433 4.874143 5.366030 12.572105 5.435006 32 H 2.101052 2.151162 6.370092 9.682607 1.081941 33 H 3.232417 2.149299 6.169753 12.299374 3.147101 34 H 3.261646 5.056531 1.907530 8.163359 4.409271 35 H 5.086755 6.131427 3.322087 10.947835 6.144542 36 H 6.908181 8.932332 3.350784 7.717403 8.207324 37 H 6.921427 9.124456 4.073538 5.635896 8.124758 38 H 8.109776 10.340639 5.835953 3.493170 9.151511 39 H 6.645577 8.712956 4.891966 3.494528 7.514878 40 H 5.142536 7.241877 2.525474 5.647407 6.240752 41 H 4.189393 4.576466 4.923847 10.699616 4.596005 42 H 7.124358 6.257618 8.281162 14.916467 7.132382 43 H 6.713659 6.094979 7.452701 14.704882 6.976475 44 H 3.262709 3.955245 4.086049 10.978985 4.118073 45 H 2.525015 4.187244 2.767007 9.223773 3.752451 46 H 5.647714 6.984998 2.990155 9.638245 6.683352 47 H 6.642694 7.932485 3.470410 10.546360 7.752714 48 H 6.086787 6.954805 4.179244 11.326958 6.993729 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392793 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901006 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969525 2.522588 1.504339 2.481252 17 C 7.214481 4.789550 4.817744 3.915583 4.672559 18 C 6.680887 4.387782 4.270166 3.670775 4.346705 19 C 10.393954 8.972061 8.928115 8.919970 9.263380 20 C 7.399996 5.369001 5.282846 4.933550 5.478300 21 C 8.386604 6.411859 6.528362 6.146309 6.769079 22 C 9.268703 7.491988 7.594961 7.344610 7.885201 23 C 9.275067 7.683406 7.629075 7.543386 7.934272 24 C 8.392761 6.839706 6.597978 6.599052 6.872928 25 C 7.414306 5.641204 5.342757 5.237077 5.562499 26 C 3.319165 2.518453 1.525002 2.538019 2.997950 27 C 3.751913 3.587975 2.534604 3.622779 3.664329 28 C 4.416140 4.729767 3.809702 4.770121 4.655325 29 C 4.715271 5.090069 4.354538 5.125933 5.093481 30 C 4.372314 4.400176 3.851719 4.424445 4.634198 31 C 3.676385 3.114031 2.564716 3.127938 3.614974 32 H 3.132195 4.460723 5.220260 6.637592 7.643310 33 H 1.081055 2.858750 3.601250 4.874324 5.925287 34 H 4.413567 2.665745 1.923670 2.470586 3.066009 35 H 4.906283 2.736236 2.168904 1.093369 2.154248 36 H 8.131653 5.747474 5.877037 4.951741 5.671682 37 H 8.625489 6.564871 6.820689 6.312890 7.046803 38 H 10.103810 8.352741 8.556512 8.275330 8.863588 39 H 8.645622 7.296887 6.939124 7.074753 7.214806 40 H 6.868885 5.155153 4.627122 4.613646 4.791223 41 H 4.046727 3.828657 2.726203 3.862673 3.817611 42 H 5.547966 6.138367 5.438428 6.176510 6.056797 43 H 5.013799 5.081043 4.701132 5.099703 5.346588 44 H 2.717325 1.091099 2.189646 2.811380 4.223505 45 H 3.299563 1.091280 2.177377 2.732850 4.178950 46 H 6.091058 4.227279 2.788534 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882899 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433011 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722663 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452351 2.424894 23 C 6.327708 5.206821 4.270278 1.429010 2.800917 24 C 5.545464 4.944573 3.764667 2.452433 2.425318 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290604 6.763101 27 C 4.872064 7.236186 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745429 29 C 6.579276 8.992558 8.553448 12.907455 9.546681 30 C 5.875429 8.224400 7.967951 12.731051 9.097488 31 C 4.534315 6.862764 6.616149 11.491817 7.770045 32 H 6.777150 7.955818 7.073296 8.927422 7.172802 33 H 5.731590 7.623500 7.225558 11.306807 8.092717 34 H 2.423632 4.173432 3.158319 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607623 2.940727 37 H 4.829012 2.741461 2.729869 4.583061 2.163391 38 H 6.866423 5.069181 4.648109 2.675454 3.408064 39 H 6.187453 5.883538 4.634031 2.675956 3.408612 40 H 3.784444 4.035253 2.687818 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753095 6.897772 42 H 7.643366 10.059191 9.629701 13.924449 10.616715 43 H 6.521784 8.787390 8.671918 13.627368 9.876296 44 H 3.380020 5.139814 5.009005 9.885450 6.130855 45 H 2.556541 3.927147 3.540182 8.132904 4.485790 46 H 2.766994 4.796209 4.187644 8.573815 5.083992 47 H 2.690437 4.482120 4.395359 9.435810 5.582032 48 H 3.436360 5.706864 5.403216 10.241548 6.526202 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036464 9.077442 9.031274 7.922576 6.712402 27 C 8.698267 9.605491 9.359303 8.137018 7.052987 28 C 10.081519 10.988719 10.717731 9.473266 8.413860 29 C 10.846817 11.853695 11.708772 10.518616 9.377777 30 C 10.332340 11.439369 11.457456 10.361853 9.131786 31 C 8.978973 10.110001 10.189889 9.146960 7.885062 32 H 7.948447 8.400363 8.132952 7.369603 6.859114 33 H 9.105658 10.072772 10.137534 9.239094 8.180547 34 H 5.103329 5.998932 5.846432 4.729984 3.535838 35 H 6.804412 8.074362 8.403206 7.546284 6.171292 36 H 2.932197 4.252800 5.275702 5.288969 4.291935 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247780 9.040375 8.663090 7.389039 6.406333 42 H 11.923887 12.919663 12.745668 11.534807 10.415960 43 H 11.065103 12.224330 12.325167 11.275119 10.012336 44 H 7.095330 8.254069 8.567403 7.791209 6.554839 45 H 5.426119 6.526787 6.825764 6.107366 4.917506 46 H 6.440754 7.428331 7.307557 6.150625 4.920058 47 H 6.779497 7.936268 8.091758 7.127039 5.814692 48 H 7.831982 8.935014 8.935031 7.822224 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627967 5.616663 6.436669 7.198425 7.207974 33 H 3.174178 3.707465 4.121340 4.109453 3.623712 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766228 4.043986 5.002089 5.059845 4.106760 36 H 7.302186 8.312495 9.600774 10.033371 9.220644 37 H 8.340732 9.143953 10.514572 11.166442 10.527476 38 H 10.055757 10.629472 12.015065 12.850774 12.390339 39 H 8.144760 8.174177 9.455716 10.593247 10.578482 40 H 5.893523 6.117454 7.455327 8.467929 8.313865 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745626 3.996891 4.937645 4.995530 4.059899 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324188 3.653437 4.731992 5.436517 5.219840 47 H 4.007345 4.726430 5.637064 5.957006 5.402467 48 H 2.666408 3.192196 3.926365 4.232196 3.842986 31 32 33 34 35 31 C 0.000000 32 H 6.472036 0.000000 33 H 3.117172 4.163172 0.000000 34 H 4.434974 5.040327 4.990460 0.000000 35 H 2.835356 7.123707 4.775674 3.474753 0.000000 36 H 7.860920 8.760493 8.544674 5.216188 5.207827 37 H 9.150388 8.403782 9.278437 5.631667 6.818139 38 H 11.044738 9.155394 10.910881 7.022410 8.942666 39 H 9.441244 7.423615 9.517871 5.019230 8.084090 40 H 7.126876 6.494847 7.597435 2.752268 5.630492 41 H 3.369651 5.280820 4.269652 3.172574 4.523807 42 H 3.390748 7.979678 4.876537 6.933496 6.066636 43 H 2.136503 7.996097 4.120420 6.556915 4.579106 44 H 2.813043 5.156232 2.674038 3.644858 2.556622 45 H 4.109390 4.602901 3.785349 2.558478 3.022908 46 H 4.246924 7.426669 6.270263 2.646012 3.063027 47 H 4.426128 8.601577 6.839904 3.874278 2.512201 48 H 3.062288 7.887486 5.749389 3.741837 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312238 0.000000 38 H 4.712225 2.456521 0.000000 39 H 6.302903 4.960175 4.306913 0.000000 40 H 4.764136 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804185 10.086081 7.324591 5.426040 42 H 11.096122 12.249493 13.922123 11.567828 9.485770 43 H 9.734634 11.177279 13.144210 11.543762 9.235819 44 H 6.030722 7.107263 9.061348 8.306340 6.113542 45 H 4.832531 5.528661 7.345063 6.678604 4.606700 46 H 5.807129 6.876378 8.453262 6.377313 4.041495 47 H 5.372230 6.965046 8.864997 7.545704 5.158359 48 H 6.703010 8.111960 9.924059 8.087230 5.702662 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482150 5.995945 4.538489 0.000000 45 H 4.566542 7.201887 6.089710 1.771813 0.000000 46 H 3.494523 6.390639 6.054389 4.766711 4.410452 47 H 4.896114 6.870054 5.981434 4.905117 4.824665 48 H 3.557314 5.128278 4.538819 4.413942 4.738974 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692694120 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.33D-15 for 2809. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2276 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2809. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2213 1157. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000017 0.000000718 0.000000322 2 9 0.000000365 0.000001082 0.000000660 3 9 -0.000000411 0.000000336 -0.000000126 4 8 -0.000000141 -0.000000063 -0.000000013 5 7 0.000000775 -0.000000162 0.000000531 6 7 0.000000592 -0.000000528 -0.000000001 7 7 0.000001210 -0.000000404 0.000000418 8 7 -0.000000146 0.000000047 -0.000000064 9 7 -0.000000387 -0.000002065 -0.000001121 10 6 0.000000932 -0.000000817 0.000000315 11 6 0.000000718 -0.000000337 0.000000419 12 6 0.000000565 0.000000304 0.000000389 13 6 0.000000000 0.000000310 0.000000160 14 6 -0.000000169 0.000000650 0.000000153 15 6 -0.000000674 0.000000825 -0.000000048 16 6 -0.000000202 0.000000450 0.000000198 17 6 -0.000000027 0.000000262 0.000000095 18 6 -0.000000102 -0.000000039 -0.000000194 19 6 -0.000000444 -0.000001663 -0.000001027 20 6 -0.000000199 -0.000000473 -0.000000400 21 6 -0.000000056 -0.000000668 -0.000000243 22 6 -0.000000121 -0.000001055 -0.000000497 23 6 -0.000000225 -0.000001338 -0.000000745 24 6 -0.000000439 -0.000001132 -0.000000723 25 6 -0.000000387 -0.000000707 -0.000000584 26 6 -0.000000028 0.000000536 0.000000156 27 6 -0.000000242 0.000000347 0.000000061 28 6 -0.000000263 0.000000548 0.000000065 29 6 -0.000000105 0.000000897 0.000000318 30 6 0.000000051 0.000001098 0.000000583 31 6 0.000000123 0.000000892 0.000000474 32 1 0.000001046 -0.000001119 0.000000138 33 1 0.000000910 0.000000226 0.000000598 34 1 -0.000000163 -0.000000110 -0.000000194 35 1 -0.000000016 0.000000931 0.000000389 36 1 -0.000000021 0.000000276 0.000000131 37 1 0.000000114 -0.000000495 -0.000000125 38 1 -0.000000006 -0.000001188 -0.000000510 39 1 -0.000000614 -0.000001301 -0.000000959 40 1 -0.000000496 -0.000000598 -0.000000546 41 1 -0.000000345 0.000000063 -0.000000175 42 1 -0.000000148 0.000001055 0.000000352 43 1 0.000000205 0.000001393 0.000000715 44 1 0.000000648 0.000000441 0.000000624 45 1 0.000000531 0.000000039 0.000000276 46 1 -0.000000779 0.000000535 -0.000000235 47 1 -0.000000771 0.000001030 -0.000000027 48 1 -0.000000678 0.000000972 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000606 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 0.000000041 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= 1.77D-11 DEPred=-1.39D-11 R=-1.28D+00 Trust test=-1.28D+00 RLast= 8.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 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 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-3.37055449D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 -0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 0.00000 0.00000 -0.00000 -0.00000 2.11967 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11911 -0.00000 0.00000 -0.00000 -0.00000 2.11911 A80 2.08132 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08307 -0.00000 0.00000 -0.00000 -0.00000 2.08307 A82 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 A83 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14198 -0.00000 0.00000 -0.00000 -0.00000 3.14198 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11675 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11245 0.00000 0.00000 -0.00000 -0.00000 -3.11245 D5 1.28153 0.00000 0.00000 -0.00000 -0.00000 1.28153 D6 -0.82131 -0.00000 0.00000 -0.00000 -0.00000 -0.82131 D7 -2.92051 0.00000 0.00000 -0.00000 -0.00000 -2.92051 D8 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11642 0.00000 0.00000 -0.00000 -0.00000 3.11642 D10 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D11 -3.13235 -0.00000 0.00000 -0.00000 -0.00000 -3.13235 D12 -3.11433 -0.00000 0.00000 0.00000 0.00000 -3.11433 D13 0.03879 0.00000 0.00000 0.00000 0.00000 0.03879 D14 -1.55499 -0.00000 0.00000 -0.00001 -0.00001 -1.55501 D15 2.58201 -0.00000 0.00000 -0.00002 -0.00002 2.58200 D16 0.54352 -0.00000 0.00000 -0.00002 -0.00002 0.54350 D17 1.55413 -0.00000 0.00000 -0.00002 -0.00002 1.55411 D18 -0.59205 -0.00000 0.00000 -0.00002 -0.00002 -0.59207 D19 -2.63054 -0.00000 0.00000 -0.00002 -0.00002 -2.63056 D20 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D25 3.13150 -0.00000 0.00000 -0.00000 -0.00000 3.13150 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00001 0.00001 -3.12396 D28 0.01391 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D30 0.92916 -0.00000 0.00000 -0.00001 -0.00001 0.92915 D31 3.04370 -0.00000 0.00000 -0.00001 -0.00001 3.04369 D32 -1.12533 -0.00000 0.00000 -0.00001 -0.00001 -1.12534 D33 3.05758 -0.00000 0.00000 -0.00001 -0.00001 3.05757 D34 -1.11106 -0.00000 0.00000 -0.00001 -0.00001 -1.11107 D35 1.00309 -0.00000 0.00000 -0.00001 -0.00001 1.00308 D36 -1.13878 0.00000 0.00000 -0.00001 -0.00001 -1.13879 D37 0.97576 -0.00000 0.00000 -0.00001 -0.00001 0.97575 D38 3.08991 -0.00000 0.00000 -0.00001 -0.00001 3.08990 D39 -1.05793 -0.00000 0.00000 -0.00000 -0.00000 -1.05793 D40 1.07178 -0.00000 0.00000 -0.00000 -0.00000 1.07178 D41 3.13584 -0.00000 0.00000 -0.00000 -0.00000 3.13584 D42 3.11586 -0.00000 0.00000 -0.00000 -0.00000 3.11586 D43 -1.03761 -0.00000 0.00000 -0.00000 -0.00000 -1.03762 D44 1.02645 0.00000 0.00000 -0.00000 -0.00000 1.02644 D45 1.00841 -0.00000 0.00000 -0.00000 -0.00000 1.00841 D46 3.13812 -0.00000 0.00000 -0.00000 -0.00000 3.13812 D47 -1.08100 0.00000 0.00000 -0.00000 -0.00000 -1.08101 D48 -0.01089 0.00000 0.00000 0.00000 0.00000 -0.01089 D49 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D50 2.07147 -0.00000 0.00000 0.00000 0.00000 2.07147 D51 -1.05710 -0.00000 0.00000 0.00000 0.00000 -1.05710 D52 -2.10969 0.00000 0.00000 0.00000 0.00000 -2.10969 D53 1.04493 0.00000 0.00000 0.00000 0.00000 1.04493 D54 1.00833 0.00000 0.00000 -0.00000 -0.00000 1.00833 D55 3.10322 0.00000 0.00000 -0.00000 -0.00000 3.10322 D56 -1.09003 0.00000 0.00000 -0.00000 -0.00000 -1.09004 D57 -1.13136 -0.00000 0.00000 -0.00000 -0.00000 -1.13136 D58 0.96352 -0.00000 0.00000 -0.00000 -0.00000 0.96352 D59 3.05346 -0.00000 0.00000 -0.00000 -0.00000 3.05346 D60 3.08729 0.00000 0.00000 -0.00000 -0.00000 3.08729 D61 -1.10100 -0.00000 0.00000 -0.00000 -0.00000 -1.10100 D62 0.98893 0.00000 0.00000 -0.00000 -0.00000 0.98893 D63 2.36267 0.00000 0.00000 0.00001 0.00001 2.36268 D64 -0.80739 0.00000 0.00000 0.00001 0.00001 -0.80738 D65 -1.76932 0.00000 0.00000 0.00001 0.00001 -1.76931 D66 1.34380 0.00000 0.00000 0.00001 0.00001 1.34381 D67 0.30236 0.00000 0.00000 0.00001 0.00001 0.30238 D68 -2.86770 -0.00000 0.00000 0.00001 0.00001 -2.86769 D69 -0.01286 -0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D71 3.10387 0.00000 0.00000 0.00000 0.00000 3.10387 D72 -0.02273 0.00000 0.00000 0.00000 0.00000 -0.02273 D73 2.86926 0.00000 0.00000 0.00003 0.00003 2.86929 D74 -0.27343 0.00000 0.00000 0.00003 0.00003 -0.27340 D75 -0.28809 0.00000 0.00000 0.00003 0.00003 -0.28806 D76 2.85240 0.00000 0.00000 0.00003 0.00003 2.85243 D77 3.13054 -0.00000 0.00000 0.00000 0.00000 3.13054 D78 -0.02964 0.00000 0.00000 0.00000 0.00000 -0.02964 D79 -0.00997 -0.00000 0.00000 0.00000 0.00000 -0.00997 D80 3.11303 0.00000 0.00000 0.00000 0.00000 3.11304 D81 -3.13368 -0.00000 0.00000 -0.00000 -0.00000 -3.13368 D82 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D83 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D84 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11695 -0.00000 0.00000 -0.00000 -0.00000 -3.11695 D88 0.01525 -0.00000 0.00000 -0.00000 -0.00000 0.01525 D89 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D91 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D92 -3.13162 -0.00000 0.00000 -0.00000 -0.00000 -3.13162 D93 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D94 0.00358 -0.00000 0.00000 -0.00000 -0.00000 0.00358 D95 -0.00368 -0.00000 0.00000 0.00000 0.00000 -0.00368 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13291 -0.00000 0.00000 0.00000 0.00000 -3.13291 D99 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D100 0.00489 -0.00000 0.00000 0.00000 0.00000 0.00489 D101 -3.12897 -0.00000 0.00000 0.00000 0.00000 -3.12897 D102 0.01324 -0.00000 0.00000 0.00000 0.00000 0.01324 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000028 0.000004 NO Predicted change in Energy=-1.482806D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965473 7.979387 6.699119 2 9 0 -1.993588 10.817062 2.790058 3 9 0 2.391072 9.345639 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110960 11.214344 5.090830 6 7 0 2.125211 10.941048 5.939623 7 7 0 2.681801 12.650504 4.565856 8 7 0 -0.489285 7.380114 6.492279 9 7 0 3.766241 4.199940 11.972469 10 6 0 3.039719 11.827058 5.584922 11 6 0 1.460334 12.231166 4.281557 12 6 0 -0.109732 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277652 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681995 11.262304 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110552 6.363031 10.063671 22 6 0 0.820047 5.787205 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265951 5.345823 9.012366 25 6 0 1.325537 5.921054 8.171990 26 6 0 0.071671 9.646019 2.730610 27 6 0 1.188203 9.284993 1.974452 28 6 0 1.302793 9.709721 0.659448 29 6 0 0.338849 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997089 11.883996 6.085718 33 1 0 0.802746 12.631563 3.522650 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979286 4.143888 36 1 0 -2.733834 7.069994 8.960795 37 1 0 -1.020648 6.776443 10.485649 38 1 0 0.630871 5.739954 11.979858 39 1 0 3.190930 4.948816 8.607959 40 1 0 1.514056 5.969917 7.105433 41 1 0 1.960916 8.672303 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566287 11.471869 0.357104 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489829 6.497034 3.635493 47 1 0 -2.264918 6.519244 3.637495 48 1 0 -1.371370 7.427252 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927242 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795711 0.000000 5 N 5.446912 3.884533 5.610138 2.852276 0.000000 6 N 5.938295 5.186486 6.196151 3.086756 1.350499 7 N 7.632945 5.326746 5.677699 4.515291 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349247 12.699551 13.141905 9.011520 10.178868 10 C 7.218611 5.845129 6.183616 4.073984 2.083185 11 C 6.596211 4.019183 5.280448 3.826614 1.345701 12 C 4.088699 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848501 15 C 3.715551 3.808705 5.597530 2.963482 5.059244 16 C 1.737248 4.233738 7.162075 2.932752 4.268475 17 C 1.714648 6.346261 9.526209 4.977268 5.927365 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242483 7.976887 9.179127 20 C 3.982879 7.642662 9.472170 4.749097 6.060088 21 C 4.699297 8.734395 10.829251 6.071742 7.053827 22 C 6.073851 9.959736 11.624699 6.958691 7.964598 23 C 6.764699 10.225750 11.204477 6.763508 8.011892 24 C 6.297188 9.316396 9.899008 5.607050 7.152063 25 C 4.981853 7.997041 8.962584 4.469169 6.128500 26 C 5.267918 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611307 1.354449 4.068829 3.688062 3.682873 32 H 8.006217 6.920110 6.824064 4.796505 3.125377 33 H 6.777328 3.413002 5.101440 4.320112 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746161 11.360711 6.574325 7.303615 38 H 6.770153 10.822072 12.673485 7.979725 8.812386 39 H 7.122453 9.755178 9.735938 5.795224 7.480196 40 H 4.926382 7.377048 7.952749 3.622187 5.632507 41 H 6.561039 4.513746 2.589579 2.251080 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150927 2.316398 6.159082 3.361913 2.072229 45 H 3.497179 3.845946 6.772779 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463572 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452109 6.445456 0.000000 9 N 9.194061 11.289197 7.632528 0.000000 10 C 1.321798 1.358184 5.749128 9.975045 0.000000 11 C 2.203554 1.322366 5.676356 11.356405 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733515 15 C 5.743590 6.945539 3.172206 10.364954 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038064 8.044177 2.306733 7.760541 7.353777 18 C 5.252272 7.378216 1.378668 6.862484 6.559762 19 C 8.260711 10.412933 6.486681 1.163207 9.126227 20 C 5.642871 7.882506 2.462903 5.393135 6.868942 21 C 6.554742 8.806561 3.732658 4.832390 7.735566 22 C 7.280034 9.531830 4.877856 3.510297 8.354278 23 C 7.206583 9.422234 5.089873 2.592217 8.190273 24 C 6.384990 8.561702 4.252117 3.510859 7.372414 25 C 5.551871 7.754298 2.871213 4.833520 6.671747 26 C 4.023915 4.382674 4.427092 11.345554 4.659757 27 C 4.398077 4.502540 5.182016 11.509318 4.788078 28 C 5.483866 5.080343 6.531503 12.822274 5.635629 29 C 6.176471 5.530729 7.208145 13.915481 6.306679 30 C 5.916762 5.429109 6.690577 13.790394 6.209233 31 C 4.909448 4.874155 5.366030 12.572103 5.435022 32 H 2.101052 2.151162 6.370070 9.682554 1.081941 33 H 3.232416 2.149299 6.169745 12.299350 3.147101 34 H 3.261640 5.056509 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908174 8.932339 3.350784 7.717407 8.207320 37 H 6.921468 9.124509 4.073545 5.635895 8.124802 38 H 8.109801 10.340669 5.835957 3.493170 9.151534 39 H 6.645496 8.712853 4.891962 3.494528 7.514774 40 H 5.142448 7.241776 2.525467 5.647407 6.240649 41 H 4.189415 4.576451 4.923846 10.699614 4.596016 42 H 7.124383 6.257630 8.281162 14.916465 7.132408 43 H 6.713676 6.095000 7.452702 14.704881 6.976498 44 H 3.262706 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752447 46 H 5.647718 6.984984 2.990159 9.638254 6.683348 47 H 6.642694 7.932479 3.470413 10.546367 7.752711 48 H 6.086796 6.954802 4.179247 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789562 4.817748 3.915583 4.672554 18 C 6.680886 4.387789 4.270168 3.670775 4.346705 19 C 10.393929 8.972060 8.928114 8.919972 9.263386 20 C 7.399987 5.369006 5.282848 4.933551 5.478301 21 C 8.386628 6.411887 6.528378 6.146314 6.769076 22 C 9.268718 7.492010 7.594974 7.344615 7.885200 23 C 9.275046 7.683406 7.629075 7.543388 7.934277 24 C 8.392707 6.839685 6.597965 6.599050 6.872939 25 C 7.414253 5.641181 5.342742 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751896 3.587976 2.534604 3.622778 3.664327 28 C 4.416127 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874320 5.925274 34 H 4.413545 2.665743 1.923669 2.470586 3.066013 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747486 5.877041 4.951741 5.671676 37 H 8.625545 6.564919 6.820717 6.312900 7.046796 38 H 10.103845 8.352775 8.556531 8.275335 8.863584 39 H 8.645539 7.296849 6.939100 7.074748 7.214821 40 H 6.868799 5.155106 4.627090 4.613640 4.791242 41 H 4.046702 3.828658 2.726203 3.862672 3.817609 42 H 5.547963 6.138367 5.438428 6.176510 6.056794 43 H 5.013810 5.081042 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732846 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764668 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907453 9.546682 30 C 5.875430 8.224403 7.967953 12.731050 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955805 7.073275 8.927372 7.172772 33 H 5.731593 7.623520 7.225563 11.306786 8.092714 34 H 2.423631 4.173432 3.158319 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616715 43 H 6.521786 8.787394 8.671921 13.627367 9.876298 44 H 3.380031 5.139834 5.009019 9.885453 6.130865 45 H 2.556541 3.927158 3.540190 8.132907 4.485797 46 H 2.766994 4.796204 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435816 5.582033 48 H 3.436360 5.706859 5.403216 10.241554 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036479 9.077453 9.031273 7.922563 6.712388 27 C 8.698280 9.605502 9.359302 8.137004 7.052972 28 C 10.081531 10.988730 10.717730 9.473253 8.413846 29 C 10.846830 11.853706 11.708772 10.518604 9.377764 30 C 10.332354 11.439381 11.457456 10.361841 9.131773 31 C 8.978987 10.110013 10.189889 9.146948 7.885049 32 H 7.948451 8.400358 8.132907 7.369519 6.859037 33 H 9.105688 10.072792 10.137519 9.239045 8.180501 34 H 5.103341 5.998941 5.846432 4.729970 3.535821 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932191 4.252797 5.275706 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084641 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663089 7.389024 6.406317 42 H 11.923900 12.919674 12.745667 11.534794 10.415947 43 H 11.065117 12.224342 12.325167 11.275107 10.012324 44 H 7.095363 8.254096 8.567408 7.791193 6.554822 45 H 5.426151 6.526813 6.825768 6.107348 4.917485 46 H 6.440751 7.428330 7.307564 6.150640 4.920072 47 H 6.779486 7.936260 8.091763 7.127057 5.814710 48 H 7.831980 8.935015 8.935037 7.822234 6.540018 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627983 5.616686 6.436700 7.198457 7.208001 33 H 3.174156 3.707427 4.121301 4.109427 3.623702 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220647 37 H 8.340758 9.143977 10.514595 11.166467 10.527502 38 H 10.055776 10.629490 12.015083 12.850792 12.390357 39 H 8.144736 8.174152 9.455692 10.593224 10.578459 40 H 5.893494 6.117424 7.455299 8.467903 8.313840 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745624 3.996888 4.937641 4.995525 4.059895 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653433 4.731987 5.436512 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163173 0.000000 34 H 4.434974 5.040314 4.990437 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760481 8.544699 5.216189 5.207826 37 H 9.150415 8.403819 9.278499 5.631689 6.818149 38 H 11.044757 9.155412 10.910921 7.022425 8.942672 39 H 9.441222 7.423497 9.517794 5.019207 8.084084 40 H 7.126850 6.494736 7.597356 2.752229 5.630485 41 H 3.369651 5.280839 4.269609 3.172575 4.523807 42 H 3.390748 7.979713 4.876512 6.933496 6.066637 43 H 2.136503 7.996125 4.120422 6.556915 4.579108 44 H 2.813039 5.156231 2.674050 3.644859 2.556626 45 H 4.109387 4.602896 3.785355 2.558479 3.022900 46 H 4.246920 7.426668 6.270242 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749374 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312219 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804208 10.086099 7.324564 5.426007 42 H 11.096124 12.249517 13.922141 11.567804 9.485745 43 H 9.734638 11.177306 13.144229 11.543740 9.235796 44 H 6.030744 7.107318 9.061387 8.306308 6.113504 45 H 4.832543 5.528715 7.345101 6.678571 4.606655 46 H 5.807123 6.876370 8.453257 6.377333 4.041521 47 H 5.372219 6.965025 8.864983 7.545730 5.158391 48 H 6.703003 8.111956 9.924057 8.087244 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390634 6.054386 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824662 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695211582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000022 -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 3.33D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1638 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3137 1508. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000054 0.000000722 0.000000280 2 9 0.000000277 0.000001112 0.000000668 3 9 -0.000000460 0.000000358 -0.000000108 4 8 -0.000000178 -0.000000018 -0.000000193 5 7 0.000000759 -0.000000090 0.000000196 6 7 0.000000790 -0.000000588 0.000000296 7 7 0.000000879 -0.000000483 0.000000260 8 7 -0.000000282 0.000000068 -0.000000079 9 7 -0.000000439 -0.000002041 -0.000001161 10 6 0.000000922 -0.000000896 0.000000286 11 6 0.000000936 -0.000000016 0.000000589 12 6 0.000000473 0.000000089 0.000000371 13 6 0.000000079 0.000000365 0.000000149 14 6 -0.000000197 0.000000651 0.000000189 15 6 -0.000000595 0.000000799 -0.000000014 16 6 -0.000000029 0.000000424 0.000000067 17 6 -0.000000005 0.000000265 0.000000104 18 6 -0.000000120 -0.000000065 -0.000000076 19 6 -0.000000296 -0.000001755 -0.000000914 20 6 -0.000000202 -0.000000480 -0.000000275 21 6 -0.000000023 -0.000000635 -0.000000366 22 6 -0.000000070 -0.000001051 -0.000000545 23 6 -0.000000386 -0.000001257 -0.000000751 24 6 -0.000000487 -0.000001129 -0.000000810 25 6 -0.000000399 -0.000000760 -0.000000526 26 6 -0.000000002 0.000000517 0.000000275 27 6 -0.000000215 0.000000354 0.000000017 28 6 -0.000000235 0.000000512 0.000000108 29 6 -0.000000113 0.000000923 0.000000325 30 6 0.000000094 0.000001099 0.000000491 31 6 0.000000148 0.000000900 0.000000486 32 1 0.000001029 -0.000001115 0.000000109 33 1 0.000000943 0.000000166 0.000000676 34 1 -0.000000164 -0.000000160 -0.000000133 35 1 -0.000000050 0.000000929 0.000000384 36 1 0.000000045 0.000000258 0.000000145 37 1 0.000000120 -0.000000442 -0.000000131 38 1 0.000000028 -0.000001174 -0.000000501 39 1 -0.000000614 -0.000001338 -0.000000937 40 1 -0.000000528 -0.000000603 -0.000000589 41 1 -0.000000315 0.000000052 -0.000000176 42 1 -0.000000145 0.000001040 0.000000376 43 1 0.000000199 0.000001384 0.000000733 44 1 0.000000635 0.000000472 0.000000556 45 1 0.000000523 0.000000065 0.000000375 46 1 -0.000000801 0.000000541 -0.000000246 47 1 -0.000000795 0.000001028 -0.000000014 48 1 -0.000000678 0.000001001 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002041 RMS 0.000000606 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 0.000000029 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= 4.55D-12 DEPred=-1.48D-11 R=-3.07D-01 Trust test=-3.07D-01 RLast= 9.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 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 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.49044319D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 -0.00000 0.00000 0.00000 0.00000 2.14388 A41 2.15705 0.00000 0.00000 -0.00000 -0.00000 2.15705 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 0.00000 -0.00000 -0.00000 2.24930 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11524 -0.00000 0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07542 0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.11967 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11911 0.00000 0.00000 0.00000 0.00000 2.11911 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08132 A81 2.08307 0.00000 0.00000 0.00000 0.00000 2.08307 A82 2.05228 -0.00000 0.00000 -0.00000 -0.00000 2.05228 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14198 0.00000 0.00000 0.00000 0.00000 3.14198 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11675 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11245 -0.00000 0.00000 0.00000 0.00000 -3.11245 D5 1.28153 -0.00000 0.00000 0.00000 0.00000 1.28153 D6 -0.82131 0.00000 0.00000 0.00000 0.00000 -0.82131 D7 -2.92051 -0.00000 0.00000 0.00000 0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11642 -0.00000 0.00000 0.00000 0.00000 3.11642 D10 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D11 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0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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=-6.286625D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979390 6.699118 2 9 0 -1.993586 10.817059 2.790058 3 9 0 2.391080 9.345645 -0.041699 4 8 0 1.083796 8.428311 4.480285 5 7 0 1.110954 11.214349 5.090828 6 7 0 2.125216 10.941052 5.939609 7 7 0 2.681777 12.650528 4.565855 8 7 0 -0.489283 7.380109 6.492278 9 7 0 3.766233 4.199925 11.972469 10 6 0 3.039713 11.827073 5.584908 11 6 0 1.460311 12.231184 4.281564 12 6 0 -0.109732 10.439016 5.114066 13 6 0 -0.053226 9.196319 4.182439 14 6 0 -1.352498 8.344418 4.379584 15 6 0 -1.369605 7.119274 3.455853 16 6 0 -1.475248 7.895612 5.810158 17 6 0 -2.183636 7.277656 8.054229 18 6 0 -0.864002 7.030442 7.772138 19 6 0 2.981161 4.681983 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110540 6.363055 10.063674 22 6 0 0.820057 5.787227 10.912891 23 6 0 2.016352 5.273841 10.389998 24 6 0 2.265935 5.345789 9.012363 25 6 0 1.325524 5.921024 8.171986 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188209 9.284996 1.974456 28 6 0 1.302799 9.709725 0.659452 29 6 0 0.338855 10.493382 0.044094 30 6 0 -0.779689 10.860659 0.785681 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997088 11.884013 6.085694 33 1 0 0.802712 12.631584 3.522668 34 1 0 0.898809 7.980883 5.329979 35 1 0 -2.210899 8.979280 4.143884 36 1 0 -2.733831 7.070000 8.960797 37 1 0 -1.020625 6.776492 10.485654 38 1 0 0.630891 5.739996 11.979864 39 1 0 3.190903 4.948759 8.607953 40 1 0 1.514032 5.969867 7.105427 41 1 0 1.960923 8.672307 2.421531 42 1 0 0.461934 10.806429 -0.986570 43 1 0 -1.566283 11.471868 0.357105 44 1 0 -0.941653 11.087916 4.835977 45 1 0 -0.251920 10.115137 6.146431 46 1 0 -0.489821 6.497031 3.635495 47 1 0 -2.264910 6.519239 3.637492 48 1 0 -1.371360 7.427247 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927238 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795710 0.000000 5 N 5.446907 3.884527 5.610135 2.852282 0.000000 6 N 5.938299 5.186480 6.196132 3.086754 1.350499 7 N 7.632939 5.326733 5.677703 4.515305 2.192189 8 N 2.556056 5.270861 7.406259 2.760692 4.384772 9 N 9.349247 12.699553 13.141907 9.011522 10.178882 10 C 7.218612 5.845119 6.183600 4.073989 2.083184 11 C 6.596201 4.019172 5.280461 3.826630 1.345701 12 C 4.088691 3.015433 5.833647 2.422627 1.446290 13 C 4.036800 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848502 15 C 3.715556 3.808706 5.597531 2.963480 5.059244 16 C 1.737249 4.233737 7.162075 2.932752 4.268477 17 C 1.714649 6.346258 9.526209 4.977268 5.927362 18 C 2.543235 6.358895 8.775636 4.072377 5.347425 19 C 8.188894 11.583014 12.242485 7.976889 9.179140 20 C 3.982879 7.642661 9.472171 4.749097 6.060094 21 C 4.699298 8.734386 10.829243 6.071734 7.053814 22 C 6.073852 9.959729 11.624693 6.958685 7.964590 23 C 6.764698 10.225750 11.204478 6.763509 8.011903 24 C 6.297186 9.316404 9.899017 5.607060 7.152092 25 C 4.981851 7.997049 8.962593 4.469181 6.128529 26 C 5.267916 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035932 4.683780 29 C 7.843983 3.617370 2.352932 4.949672 5.156108 30 C 6.931673 2.343710 3.610207 4.799895 4.715286 31 C 5.611304 1.354449 4.068829 3.688062 3.682867 32 H 8.006222 6.920100 6.824039 4.796507 3.125377 33 H 6.777310 3.412990 5.101472 4.320132 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249231 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257164 10.606046 6.041049 6.850888 37 H 4.423487 8.746144 11.360697 6.574310 7.303585 38 H 6.770154 10.822060 12.673475 7.979715 8.812368 39 H 7.122451 9.755192 9.735954 5.795241 7.480239 40 H 4.926379 7.377063 7.952767 3.622212 5.632555 41 H 6.561039 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994052 6.125552 43 H 7.374026 2.555508 4.510054 5.769469 5.444451 44 H 4.150912 2.316400 6.159086 3.361913 2.072228 45 H 3.497175 3.845950 6.772778 2.721316 2.044502 46 H 4.208565 4.651743 5.471375 2.630549 5.189756 47 H 3.463580 4.388965 6.572919 3.945718 5.962609 48 H 4.611340 3.467618 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452120 6.445467 0.000000 9 N 9.194082 11.289228 7.632528 0.000000 10 C 1.321798 1.358184 5.749141 9.975077 0.000000 11 C 2.203554 1.322365 5.676364 11.356426 2.087228 12 C 2.434862 3.603310 3.376454 10.049231 3.473816 13 C 3.298083 4.422534 2.970542 10.011832 4.295819 14 C 4.612015 5.903614 2.477601 10.051375 5.733516 15 C 5.743588 6.945543 3.172203 10.364949 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038071 8.044175 2.306734 7.760540 7.353783 18 C 5.252282 7.378223 1.378668 6.862484 6.559774 19 C 8.260731 10.412962 6.486680 1.163207 9.126257 20 C 5.642884 7.882520 2.462903 5.393134 6.868960 21 C 6.554737 8.806552 3.732655 4.832391 7.735563 22 C 7.280034 9.531829 4.877854 3.510297 8.354281 23 C 7.206601 9.422258 5.089872 2.592218 8.190300 24 C 6.385028 8.561750 4.252118 3.510859 7.372464 25 C 5.551910 7.754343 2.871215 4.833520 6.671794 26 C 4.023904 4.382673 4.427093 11.345555 4.659748 27 C 4.398061 4.502544 5.182016 11.509319 4.788067 28 C 5.483848 5.080343 6.531503 12.822276 5.635614 29 C 6.176454 5.530722 7.208145 13.915483 6.306662 30 C 5.916748 5.429097 6.690576 13.790396 6.209216 31 C 4.909437 4.874145 5.366030 12.572105 5.435010 32 H 2.101052 2.151162 6.370086 9.682594 1.081941 33 H 3.232416 2.149299 6.169750 12.299368 3.147101 34 H 3.261644 5.056525 1.907529 8.163359 4.409267 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908181 8.932336 3.350784 7.717404 8.207325 37 H 6.921446 9.124478 4.073540 5.635896 8.124779 38 H 8.109789 10.340654 5.835955 3.493170 9.151524 39 H 6.645549 8.712922 4.891964 3.494528 7.514843 40 H 5.142505 7.241842 2.525471 5.647407 6.240716 41 H 4.189399 4.576461 4.923847 10.699615 4.596008 42 H 7.124365 6.257621 8.281162 14.916467 7.132389 43 H 6.713663 6.094984 7.452701 14.704882 6.976481 44 H 3.262708 3.955246 4.086050 10.978986 4.118073 45 H 2.525013 4.187244 2.767008 9.223774 3.752450 46 H 5.647715 6.984994 2.990157 9.638248 6.683350 47 H 6.642694 7.932483 3.470411 10.546362 7.752713 48 H 6.086790 6.954804 4.179245 11.326961 6.993730 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901004 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969526 2.522589 1.504339 2.481252 17 C 7.214485 4.789555 4.817746 3.915583 4.672557 18 C 6.680888 4.387784 4.270167 3.670775 4.346705 19 C 10.393948 8.972061 8.928115 8.919971 9.263381 20 C 7.399994 5.369003 5.282847 4.933550 5.478300 21 C 8.386614 6.411870 6.528368 6.146311 6.769077 22 C 9.268711 7.491997 7.594966 7.344612 7.885200 23 C 9.275062 7.683406 7.629075 7.543387 7.934274 24 C 8.392744 6.839698 6.597973 6.599051 6.872932 25 C 7.414288 5.641196 5.342752 5.237076 5.562503 26 C 3.319163 2.518453 1.525002 2.538019 2.997949 27 C 3.751908 3.587975 2.534604 3.622778 3.664328 28 C 4.416136 4.729767 3.809702 4.770121 4.655324 29 C 4.715270 5.090069 4.354538 5.125933 5.093480 30 C 4.372315 4.400176 3.851719 4.424445 4.634197 31 C 3.676385 3.114031 2.564716 3.127938 3.614973 32 H 3.132196 4.460723 5.220261 6.637591 7.643310 33 H 1.081055 2.858750 3.601245 4.874322 5.925283 34 H 4.413560 2.665744 1.923670 2.470586 3.066011 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131659 5.747478 5.877039 4.951741 5.671680 37 H 8.625511 6.564889 6.820700 6.312894 7.046800 38 H 10.103825 8.352754 8.556520 8.275332 8.863586 39 H 8.645594 7.296873 6.939115 7.074751 7.214811 40 H 6.868855 5.155135 4.627110 4.613644 4.791230 41 H 4.046720 3.828658 2.726203 3.862673 3.817610 42 H 5.547965 6.138368 5.438428 6.176509 6.056795 43 H 5.013802 5.081043 4.701132 5.099704 5.346587 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178950 46 H 6.091054 4.227280 2.788534 2.170420 1.092464 47 H 6.849702 4.710597 3.515007 2.171285 1.092981 48 H 5.882897 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327709 5.206822 4.270279 1.429010 2.800917 24 C 5.545463 4.944574 3.764667 2.452433 2.425319 25 C 4.161917 3.764109 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756189 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546681 30 C 5.875430 8.224401 7.967952 12.731051 9.097489 31 C 4.534315 6.862765 6.616150 11.491817 7.770046 32 H 6.777148 7.955816 7.073291 8.927410 7.172795 33 H 5.731591 7.623507 7.225560 11.306801 8.092717 34 H 2.423632 4.173432 3.158320 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829014 2.741457 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187452 5.883540 4.634031 2.675956 3.408612 40 H 3.784443 4.035256 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753094 6.897771 42 H 7.643366 10.059191 9.629702 13.924448 10.616715 43 H 6.521784 8.787392 8.671919 13.627368 9.876297 44 H 3.380023 5.139820 5.009009 9.885451 6.130858 45 H 2.556541 3.927152 3.540185 8.132905 4.485792 46 H 2.766994 4.796207 4.187644 8.573817 5.083992 47 H 2.690436 4.482117 4.395358 9.435812 5.582032 48 H 3.436360 5.706862 5.403215 10.241550 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036470 9.077446 9.031274 7.922572 6.712397 27 C 8.698272 9.605496 9.359303 8.137013 7.052982 28 C 10.081524 10.988723 10.717731 9.473261 8.413854 29 C 10.846822 11.853699 11.708772 10.518612 9.377772 30 C 10.332345 11.439374 11.457456 10.361849 9.131781 31 C 8.978978 10.110005 10.189889 9.146956 7.885057 32 H 7.948454 8.400367 8.132941 7.369576 6.859090 33 H 9.105670 10.072780 10.137530 9.239078 8.180532 34 H 5.103334 5.998936 5.846433 4.729979 3.535832 35 H 6.804414 8.074364 8.403206 7.546283 6.171290 36 H 2.932194 4.252799 5.275703 5.288972 4.291938 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247785 9.040379 8.663090 7.389034 6.406327 42 H 11.923892 12.919667 12.745668 11.534802 10.415955 43 H 11.065109 12.224335 12.325167 11.275115 10.012331 44 H 7.095342 8.254079 8.567405 7.791203 6.554832 45 H 5.426131 6.526797 6.825765 6.107359 4.917498 46 H 6.440752 7.428330 7.307559 6.150630 4.920063 47 H 6.779493 7.936264 8.091759 7.127045 5.814698 48 H 7.831981 8.935014 8.935033 7.822227 6.540012 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627971 5.616669 6.436677 7.198434 7.207981 33 H 3.174171 3.707454 4.121329 4.109446 3.623709 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600774 10.033371 9.220645 37 H 8.340742 9.143962 10.514580 11.166451 10.527486 38 H 10.055764 10.629479 12.015072 12.850781 12.390346 39 H 8.144751 8.174168 9.455707 10.593239 10.578473 40 H 5.893512 6.117443 7.455317 8.467919 8.313855 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996891 4.937645 4.995529 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324187 3.653435 4.731990 5.436514 5.219839 47 H 4.007345 4.726429 5.637063 5.957006 5.402466 48 H 2.666408 3.192195 3.926364 4.232195 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472042 0.000000 33 H 3.117169 4.163172 0.000000 34 H 4.434974 5.040323 4.990453 0.000000 35 H 2.835357 7.123707 4.775676 3.474753 0.000000 36 H 7.860922 8.760492 8.544682 5.216189 5.207827 37 H 9.150399 8.403801 9.278460 5.631675 6.818143 38 H 11.044746 9.155407 10.910897 7.022416 8.942668 39 H 9.441236 7.423575 9.517845 5.019221 8.084088 40 H 7.126866 6.494809 7.597407 2.752253 5.630490 41 H 3.369651 5.280825 4.269640 3.172574 4.523807 42 H 3.390748 7.979687 4.876530 6.933496 6.066636 43 H 2.136503 7.996105 4.120421 6.556915 4.579107 44 H 2.813042 5.156232 2.674041 3.644859 2.556623 45 H 4.109389 4.602900 3.785351 2.558478 3.022906 46 H 4.246922 7.426669 6.270256 2.646014 3.063027 47 H 4.426128 8.601577 6.839901 3.874279 2.512201 48 H 3.062287 7.887488 5.749384 3.741838 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312231 0.000000 38 H 4.712222 2.456521 0.000000 39 H 6.302907 4.960175 4.306913 0.000000 40 H 4.764140 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804194 10.086088 7.324581 5.426028 42 H 11.096123 12.249502 13.922130 11.567819 9.485760 43 H 9.734635 11.177289 13.144218 11.543754 9.235810 44 H 6.030730 7.107283 9.061362 8.306327 6.113527 45 H 4.832536 5.528681 7.345077 6.678591 4.606682 46 H 5.807127 6.876375 8.453260 6.377320 4.041504 47 H 5.372226 6.965038 8.864991 7.545713 5.158371 48 H 6.703007 8.111958 9.924058 8.087235 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538488 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494521 6.390637 6.054388 4.766712 4.410452 47 H 4.896113 6.870053 5.981434 4.905119 4.824665 48 H 3.557314 5.128276 4.538818 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693256143 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000013 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1352 736. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000023 0.000000707 0.000000332 2 9 0.000000342 0.000001090 0.000000672 3 9 -0.000000425 0.000000344 -0.000000117 4 8 -0.000000125 -0.000000072 -0.000000038 5 7 0.000000654 -0.000000258 0.000000502 6 7 0.000000672 -0.000000523 0.000000061 7 7 0.000001228 -0.000000492 0.000000516 8 7 -0.000000166 0.000000062 -0.000000119 9 7 -0.000000416 -0.000002045 -0.000001147 10 6 0.000000944 -0.000000713 0.000000202 11 6 0.000000850 -0.000000222 0.000000449 12 6 0.000000518 0.000000252 0.000000386 13 6 0.000000002 0.000000306 0.000000162 14 6 -0.000000175 0.000000665 0.000000171 15 6 -0.000000658 0.000000819 -0.000000039 16 6 -0.000000144 0.000000443 0.000000156 17 6 -0.000000071 0.000000261 0.000000116 18 6 -0.000000144 -0.000000032 -0.000000153 19 6 -0.000000376 -0.000001709 -0.000000968 20 6 -0.000000184 -0.000000491 -0.000000338 21 6 -0.000000067 -0.000000656 -0.000000273 22 6 -0.000000130 -0.000001051 -0.000000500 23 6 -0.000000262 -0.000001319 -0.000000752 24 6 -0.000000430 -0.000001136 -0.000000753 25 6 -0.000000396 -0.000000708 -0.000000586 26 6 -0.000000040 0.000000544 0.000000177 27 6 -0.000000212 0.000000345 0.000000025 28 6 -0.000000263 0.000000545 0.000000071 29 6 -0.000000110 0.000000902 0.000000329 30 6 0.000000077 0.000001093 0.000000550 31 6 0.000000118 0.000000903 0.000000466 32 1 0.000000991 -0.000001128 0.000000110 33 1 0.000000875 0.000000226 0.000000575 34 1 -0.000000170 -0.000000117 -0.000000178 35 1 -0.000000022 0.000000934 0.000000384 36 1 0.000000009 0.000000278 0.000000115 37 1 0.000000128 -0.000000483 -0.000000128 38 1 0.000000008 -0.000001184 -0.000000499 39 1 -0.000000608 -0.000001315 -0.000000952 40 1 -0.000000503 -0.000000601 -0.000000560 41 1 -0.000000335 0.000000060 -0.000000175 42 1 -0.000000147 0.000001050 0.000000362 43 1 0.000000205 0.000001389 0.000000722 44 1 0.000000641 0.000000456 0.000000598 45 1 0.000000529 0.000000036 0.000000309 46 1 -0.000000781 0.000000534 -0.000000236 47 1 -0.000000774 0.000001034 -0.000000023 48 1 -0.000000678 0.000000981 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002045 RMS 0.000000605 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 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= 1.00D-11 DEPred=-6.29D-12 R=-1.59D+00 Trust test=-1.59D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 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 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.34412818D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235425D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -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 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.784817D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979386 6.699118 2 9 0 -1.993587 10.817063 2.790059 3 9 0 2.391072 9.345639 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110960 11.214344 5.090830 6 7 0 2.125212 10.941048 5.939623 7 7 0 2.681800 12.650504 4.565857 8 7 0 -0.489285 7.380114 6.492279 9 7 0 3.766241 4.199940 11.972470 10 6 0 3.039719 11.827058 5.584922 11 6 0 1.460333 12.231167 4.281558 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277651 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681995 11.262305 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110552 6.363032 10.063671 22 6 0 0.820047 5.787206 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265950 5.345822 9.012366 25 6 0 1.325537 5.921054 8.171990 26 6 0 0.071671 9.646019 2.730611 27 6 0 1.188203 9.284994 1.974452 28 6 0 1.302793 9.709722 0.659448 29 6 0 0.338849 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883995 6.085717 33 1 0 0.802745 12.631564 3.522651 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979286 4.143888 36 1 0 -2.733835 7.069993 8.960795 37 1 0 -1.020648 6.776445 10.485649 38 1 0 0.630872 5.739956 11.979858 39 1 0 3.190929 4.948814 8.607959 40 1 0 1.514055 5.969916 7.105433 41 1 0 1.960916 8.672303 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566286 11.471870 0.357105 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489829 6.497034 3.635493 47 1 0 -2.264918 6.519245 3.637494 48 1 0 -1.371370 7.427252 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927243 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795711 0.000000 5 N 5.446912 3.884533 5.610138 2.852276 0.000000 6 N 5.938295 5.186486 6.196151 3.086756 1.350499 7 N 7.632945 5.326746 5.677700 4.515292 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349247 12.699551 13.141905 9.011520 10.178868 10 C 7.218611 5.845128 6.183616 4.073984 2.083185 11 C 6.596212 4.019183 5.280449 3.826615 1.345701 12 C 4.088699 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848501 15 C 3.715551 3.808705 5.597530 2.963482 5.059244 16 C 1.737249 4.233738 7.162075 2.932752 4.268475 17 C 1.714648 6.346261 9.526209 4.977269 5.927365 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242483 7.976887 9.179127 20 C 3.982879 7.642662 9.472171 4.749097 6.060088 21 C 4.699297 8.734394 10.829250 6.071742 7.053827 22 C 6.073851 9.959736 11.624699 6.958691 7.964597 23 C 6.764699 10.225749 11.204477 6.763508 8.011892 24 C 6.297188 9.316397 9.899009 5.607050 7.152063 25 C 4.981853 7.997042 8.962584 4.469169 6.128500 26 C 5.267918 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920110 6.824063 4.796505 3.125377 33 H 6.777328 3.413002 5.101442 4.320113 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746160 11.360711 6.574324 7.303614 38 H 6.770153 10.822071 12.673485 7.979725 8.812385 39 H 7.122453 9.755179 9.735939 5.795224 7.480196 40 H 4.926382 7.377048 7.952750 3.622188 5.632508 41 H 6.561040 4.513746 2.589579 2.251080 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150927 2.316398 6.159082 3.361913 2.072229 45 H 3.497180 3.845946 6.772780 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463572 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452109 6.445456 0.000000 9 N 9.194061 11.289197 7.632529 0.000000 10 C 1.321798 1.358184 5.749128 9.975045 0.000000 11 C 2.203554 1.322366 5.676356 11.356405 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298086 4.422531 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733515 15 C 5.743590 6.945539 3.172206 10.364954 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038065 8.044177 2.306733 7.760541 7.353777 18 C 5.252272 7.378216 1.378668 6.862484 6.559763 19 C 8.260711 10.412933 6.486681 1.163207 9.126227 20 C 5.642871 7.882507 2.462903 5.393135 6.868942 21 C 6.554742 8.806560 3.732658 4.832391 7.735565 22 C 7.280034 9.531830 4.877856 3.510297 8.354278 23 C 7.206583 9.422234 5.089873 2.592218 8.190273 24 C 6.384991 8.561703 4.252117 3.510859 7.372415 25 C 5.551872 7.754299 2.871213 4.833520 6.671748 26 C 4.023915 4.382675 4.427092 11.345554 4.659757 27 C 4.398076 4.502540 5.182016 11.509318 4.788078 28 C 5.483865 5.080343 6.531503 12.822274 5.635629 29 C 6.176471 5.530729 7.208145 13.915481 6.306679 30 C 5.916762 5.429109 6.690577 13.790394 6.209232 31 C 4.909447 4.874155 5.366030 12.572103 5.435022 32 H 2.101052 2.151162 6.370070 9.682554 1.081941 33 H 3.232416 2.149299 6.169745 12.299350 3.147101 34 H 3.261640 5.056509 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908175 8.932340 3.350784 7.717407 8.207320 37 H 6.921467 9.124507 4.073545 5.635895 8.124801 38 H 8.109800 10.340668 5.835957 3.493170 9.151534 39 H 6.645497 8.712854 4.891962 3.494528 7.514775 40 H 5.142449 7.241778 2.525467 5.647407 6.240650 41 H 4.189414 4.576451 4.923846 10.699614 4.596015 42 H 7.124382 6.257630 8.281162 14.916465 7.132408 43 H 6.713676 6.094999 7.452702 14.704881 6.976498 44 H 3.262706 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752448 46 H 5.647718 6.984985 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470413 10.546368 7.752711 48 H 6.086796 6.954802 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900999 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789562 4.817748 3.915583 4.672554 18 C 6.680886 4.387788 4.270168 3.670775 4.346705 19 C 10.393929 8.972060 8.928114 8.919972 9.263386 20 C 7.399987 5.369005 5.282848 4.933551 5.478302 21 C 8.386627 6.411886 6.528377 6.146314 6.769076 22 C 9.268717 7.492010 7.594973 7.344614 7.885200 23 C 9.275046 7.683406 7.629075 7.543388 7.934278 24 C 8.392707 6.839685 6.597965 6.599050 6.872940 25 C 7.414254 5.641181 5.342742 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751897 3.587976 2.534604 3.622778 3.664327 28 C 4.416128 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676390 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874321 5.925275 34 H 4.413546 2.665743 1.923669 2.470586 3.066013 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747486 5.877041 4.951741 5.671676 37 H 8.625544 6.564918 6.820716 6.312899 7.046796 38 H 10.103844 8.352774 8.556531 8.275335 8.863584 39 H 8.645540 7.296850 6.939100 7.074749 7.214821 40 H 6.868801 5.155107 4.627091 4.613641 4.791242 41 H 4.046703 3.828658 2.726203 3.862672 3.817610 42 H 5.547964 6.138367 5.438428 6.176510 6.056794 43 H 5.013810 5.081043 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732847 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764667 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907453 9.546682 30 C 5.875430 8.224403 7.967953 12.731050 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955806 7.073275 8.927372 7.172772 33 H 5.731593 7.623520 7.225563 11.306786 8.092713 34 H 2.423631 4.173432 3.158319 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940728 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888079 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616715 43 H 6.521785 8.787394 8.671920 13.627367 9.876298 44 H 3.380031 5.139834 5.009018 9.885452 6.130865 45 H 2.556541 3.927158 3.540190 8.132906 4.485796 46 H 2.766994 4.796204 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435817 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036478 9.077453 9.031273 7.922563 6.712388 27 C 8.698280 9.605502 9.359302 8.137004 7.052973 28 C 10.081531 10.988729 10.717730 9.473253 8.413846 29 C 10.846829 11.853706 11.708772 10.518604 9.377764 30 C 10.332353 11.439381 11.457456 10.361841 9.131773 31 C 8.978987 10.110012 10.189889 9.146948 7.885049 32 H 7.948451 8.400357 8.132907 7.369520 6.859038 33 H 9.105687 10.072791 10.137518 9.239046 8.180502 34 H 5.103341 5.998941 5.846432 4.729970 3.535821 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932191 4.252797 5.275705 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663089 7.389025 6.406318 42 H 11.923899 12.919674 12.745667 11.534794 10.415947 43 H 11.065117 12.224342 12.325167 11.275107 10.012324 44 H 7.095363 8.254095 8.567408 7.791193 6.554822 45 H 5.426150 6.526812 6.825768 6.107348 4.917485 46 H 6.440751 7.428331 7.307564 6.150640 4.920072 47 H 6.779487 7.936261 8.091763 7.127057 5.814710 48 H 7.831981 8.935015 8.935037 7.822234 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627983 5.616685 6.436699 7.198456 7.208000 33 H 3.174157 3.707429 4.121303 4.109429 3.623703 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220648 37 H 8.340757 9.143976 10.514595 11.166466 10.527501 38 H 10.055776 10.629490 12.015082 12.850792 12.390357 39 H 8.144736 8.174153 9.455692 10.593224 10.578460 40 H 5.893495 6.117424 7.455300 8.467903 8.313840 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995525 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653433 4.731987 5.436512 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163172 0.000000 34 H 4.434974 5.040314 4.990437 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760482 8.544699 5.216189 5.207827 37 H 9.150414 8.403818 9.278497 5.631688 6.818149 38 H 11.044757 9.155411 10.910919 7.022425 8.942672 39 H 9.441222 7.423499 9.517795 5.019207 8.084084 40 H 7.126851 6.494738 7.597358 2.752230 5.630486 41 H 3.369651 5.280838 4.269611 3.172575 4.523807 42 H 3.390748 7.979712 4.876514 6.933496 6.066637 43 H 2.136503 7.996124 4.120423 6.556915 4.579108 44 H 2.813039 5.156231 2.674049 3.644859 2.556626 45 H 4.109387 4.602896 3.785355 2.558479 3.022901 46 H 4.246920 7.426668 6.270242 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749375 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312220 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302913 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804207 10.086098 7.324564 5.426008 42 H 11.096124 12.249517 13.922141 11.567805 9.485745 43 H 9.734638 11.177305 13.144229 11.543741 9.235796 44 H 6.030744 7.107317 9.061386 8.306308 6.113505 45 H 4.832543 5.528713 7.345100 6.678571 4.606655 46 H 5.807123 6.876371 8.453258 6.377334 4.041521 47 H 5.372219 6.965026 8.864983 7.545730 5.158391 48 H 6.703003 8.111956 9.924057 8.087244 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390634 6.054385 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824662 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695061137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000012 -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 3.89D-15 for 1982. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1982. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2311 238. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000048 0.000000722 0.000000300 2 9 0.000000287 0.000001106 0.000000666 3 9 -0.000000452 0.000000355 -0.000000109 4 8 -0.000000156 -0.000000024 -0.000000174 5 7 0.000000734 -0.000000151 0.000000281 6 7 0.000000765 -0.000000607 0.000000258 7 7 0.000000974 -0.000000542 0.000000399 8 7 -0.000000241 0.000000062 -0.000000080 9 7 -0.000000468 -0.000002021 -0.000001189 10 6 0.000000944 -0.000000777 0.000000191 11 6 0.000000900 -0.000000017 0.000000520 12 6 0.000000476 0.000000146 0.000000368 13 6 0.000000051 0.000000338 0.000000156 14 6 -0.000000196 0.000000649 0.000000180 15 6 -0.000000614 0.000000804 -0.000000018 16 6 -0.000000053 0.000000426 0.000000092 17 6 -0.000000013 0.000000272 0.000000095 18 6 -0.000000126 -0.000000063 -0.000000089 19 6 -0.000000132 -0.000001858 -0.000000760 20 6 -0.000000189 -0.000000487 -0.000000277 21 6 -0.000000049 -0.000000619 -0.000000396 22 6 -0.000000198 -0.000000995 -0.000000492 23 6 -0.000000419 -0.000001237 -0.000000806 24 6 -0.000000458 -0.000001124 -0.000000929 25 6 -0.000000445 -0.000000729 -0.000000551 26 6 -0.000000006 0.000000526 0.000000256 27 6 -0.000000211 0.000000350 0.000000020 28 6 -0.000000243 0.000000524 0.000000100 29 6 -0.000000114 0.000000918 0.000000332 30 6 0.000000096 0.000001095 0.000000502 31 6 0.000000138 0.000000904 0.000000479 32 1 0.000001015 -0.000001132 0.000000115 33 1 0.000000915 0.000000182 0.000000655 34 1 -0.000000169 -0.000000155 -0.000000142 35 1 -0.000000046 0.000000929 0.000000385 36 1 0.000000041 0.000000265 0.000000133 37 1 0.000000140 -0.000000448 -0.000000127 38 1 0.000000041 -0.000001174 -0.000000474 39 1 -0.000000596 -0.000001359 -0.000000935 40 1 -0.000000523 -0.000000618 -0.000000571 41 1 -0.000000318 0.000000051 -0.000000173 42 1 -0.000000146 0.000001042 0.000000373 43 1 0.000000199 0.000001384 0.000000731 44 1 0.000000640 0.000000462 0.000000568 45 1 0.000000528 0.000000059 0.000000366 46 1 -0.000000793 0.000000538 -0.000000243 47 1 -0.000000788 0.000001031 -0.000000017 48 1 -0.000000677 0.000000998 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002021 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000035 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= 1.96D-11 DEPred=-5.78D-12 R=-3.38D+00 Trust test=-3.38D+00 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 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 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-2.37578781D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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=-1.012345D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979389 6.699118 2 9 0 -1.993586 10.817057 2.790058 3 9 0 2.391082 9.345649 -0.041698 4 8 0 1.083796 8.428310 4.480285 5 7 0 1.110952 11.214349 5.090829 6 7 0 2.125216 10.941051 5.939607 7 7 0 2.681773 12.650531 4.565858 8 7 0 -0.489283 7.380107 6.492276 9 7 0 3.766233 4.199925 11.972469 10 6 0 3.039711 11.827074 5.584908 11 6 0 1.460307 12.231187 4.281568 12 6 0 -0.109733 10.439015 5.114067 13 6 0 -0.053226 9.196318 4.182439 14 6 0 -1.352498 8.344417 4.379583 15 6 0 -1.369603 7.119273 3.455852 16 6 0 -1.475248 7.895610 5.810156 17 6 0 -2.183636 7.277656 8.054228 18 6 0 -0.864002 7.030441 7.772137 19 6 0 2.981161 4.681982 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110535 6.363065 10.063675 22 6 0 0.820062 5.787237 10.912892 23 6 0 2.016352 5.273841 10.389998 24 6 0 2.265930 5.345779 9.012361 25 6 0 1.325519 5.921014 8.171985 26 6 0 0.071675 9.646019 2.730613 27 6 0 1.188210 9.284998 1.974456 28 6 0 1.302801 9.709728 0.659453 29 6 0 0.338856 10.493384 0.044095 30 6 0 -0.779688 10.860659 0.785681 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997087 11.884013 6.085693 33 1 0 0.802706 12.631588 3.522674 34 1 0 0.898810 7.980882 5.329979 35 1 0 -2.210899 8.979278 4.143883 36 1 0 -2.733830 7.070001 8.960797 37 1 0 -1.020616 6.776510 10.485655 38 1 0 0.630900 5.740013 11.979866 39 1 0 3.190895 4.948741 8.607951 40 1 0 1.514024 5.969850 7.105424 41 1 0 1.960924 8.672309 2.421531 42 1 0 0.461936 10.806432 -0.986569 43 1 0 -1.566283 11.471868 0.357106 44 1 0 -0.941655 11.087914 4.835977 45 1 0 -0.251921 10.115135 6.146431 46 1 0 -0.489819 6.497029 3.635494 47 1 0 -2.264908 6.519237 3.637489 48 1 0 -1.371357 7.427246 2.407449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927237 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795710 0.000000 5 N 5.446905 3.884527 5.610135 2.852282 0.000000 6 N 5.938297 5.186479 6.196128 3.086752 1.350499 7 N 7.632936 5.326733 5.677704 4.515307 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384772 9 N 9.349247 12.699553 13.141908 9.011523 10.178882 10 C 7.218610 5.845118 6.183598 4.073989 2.083184 11 C 6.596198 4.019172 5.280464 3.826633 1.345701 12 C 4.088689 3.015433 5.833647 2.422628 1.446290 13 C 4.036800 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715557 3.808707 5.597531 2.963480 5.059244 16 C 1.737249 4.233736 7.162075 2.932752 4.268476 17 C 1.714649 6.346256 9.526209 4.977267 5.927360 18 C 2.543235 6.358894 8.775636 4.072376 5.347424 19 C 8.188894 11.583014 12.242485 7.976889 9.179140 20 C 3.982879 7.642660 9.472171 4.749097 6.060093 21 C 4.699298 8.734382 10.829241 6.071730 7.053806 22 C 6.073852 9.959726 11.624691 6.958682 7.964583 23 C 6.764698 10.225749 11.204478 6.763509 8.011903 24 C 6.297186 9.316406 9.899020 5.607063 7.152098 25 C 4.981851 7.997052 8.962596 4.469185 6.128536 26 C 5.267916 2.374904 3.627062 2.359779 3.018340 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035932 4.683779 29 C 7.843983 3.617370 2.352932 4.949672 5.156108 30 C 6.931673 2.343710 3.610207 4.799895 4.715285 31 C 5.611304 1.354449 4.068829 3.688062 3.682867 32 H 8.006221 6.920099 6.824036 4.796507 3.125377 33 H 6.777307 3.412990 5.101479 4.320136 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249232 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257163 10.606046 6.041049 6.850885 37 H 4.423488 8.746137 11.360692 6.574304 7.303571 38 H 6.770154 10.822055 12.673471 7.979710 8.812357 39 H 7.122450 9.755196 9.735960 5.795247 7.480250 40 H 4.926378 7.377068 7.952773 3.622220 5.632569 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994052 6.125552 43 H 7.374025 2.555508 4.510054 5.769469 5.444450 44 H 4.150909 2.316400 6.159086 3.361913 2.072228 45 H 3.497173 3.845950 6.772778 2.721316 2.044502 46 H 4.208566 4.651744 5.471377 2.630548 5.189757 47 H 3.463582 4.388965 6.572920 3.945718 5.962609 48 H 4.611342 3.467619 4.882064 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452120 6.445468 0.000000 9 N 9.194082 11.289229 7.632528 0.000000 10 C 1.321798 1.358184 5.749142 9.975078 0.000000 11 C 2.203554 1.322366 5.676364 11.356427 2.087228 12 C 2.434862 3.603310 3.376454 10.049231 3.473816 13 C 3.298082 4.422535 2.970542 10.011833 4.295818 14 C 4.612015 5.903615 2.477601 10.051375 5.733516 15 C 5.743587 6.945544 3.172203 10.364949 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038070 8.044173 2.306734 7.760540 7.353781 18 C 5.252281 7.378222 1.378668 6.862484 6.559773 19 C 8.260731 10.412963 6.486681 1.163207 9.126258 20 C 5.642883 7.882520 2.462903 5.393134 6.868959 21 C 6.554728 8.806543 3.732654 4.832391 7.735554 22 C 7.280026 9.531821 4.877854 3.510297 8.354273 23 C 7.206601 9.422258 5.089872 2.592218 8.190300 24 C 6.385036 8.561759 4.252119 3.510859 7.372472 25 C 5.551917 7.754352 2.871216 4.833520 6.671803 26 C 4.023902 4.382674 4.427092 11.345555 4.659747 27 C 4.398058 4.502545 5.182016 11.509320 4.788065 28 C 5.483845 5.080344 6.531503 12.822276 5.635612 29 C 6.176452 5.530722 7.208145 13.915483 6.306660 30 C 5.916746 5.429097 6.690576 13.790396 6.209215 31 C 4.909435 4.874146 5.366030 12.572105 5.435009 32 H 2.101052 2.151162 6.370087 9.682595 1.081941 33 H 3.232416 2.149299 6.169751 12.299369 3.147101 34 H 3.261643 5.056527 1.907529 8.163359 4.409267 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908179 8.932333 3.350784 7.717404 8.207323 37 H 6.921431 9.124462 4.073539 5.635896 8.124763 38 H 8.109778 10.340641 5.835954 3.493171 9.151511 39 H 6.645562 8.712938 4.891965 3.494528 7.514858 40 H 5.142521 7.241860 2.525473 5.647407 6.240734 41 H 4.189396 4.576463 4.923847 10.699616 4.596006 42 H 7.124363 6.257622 8.281162 14.916467 7.132387 43 H 6.713662 6.094984 7.452701 14.704882 6.976480 44 H 3.262708 3.955245 4.086050 10.978986 4.118073 45 H 2.525014 4.187243 2.767007 9.223773 3.752451 46 H 5.647714 6.984995 2.990156 9.638248 6.683350 47 H 6.642693 7.932484 3.470410 10.546362 7.752713 48 H 6.086788 6.954805 4.179245 11.326961 6.993730 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392792 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901005 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969525 2.522588 1.504339 2.481252 17 C 7.214482 4.789552 4.817745 3.915583 4.672558 18 C 6.680886 4.387782 4.270166 3.670775 4.346705 19 C 10.393948 8.972061 8.928115 8.919971 9.263382 20 C 7.399993 5.369001 5.282846 4.933550 5.478300 21 C 8.386606 6.411863 6.528364 6.146310 6.769079 22 C 9.268703 7.491991 7.594963 7.344611 7.885201 23 C 9.275062 7.683405 7.629074 7.543387 7.934274 24 C 8.392751 6.839702 6.597976 6.599052 6.872931 25 C 7.414296 5.641200 5.342755 5.237076 5.562501 26 C 3.319165 2.518453 1.525002 2.538019 2.997949 27 C 3.751911 3.587975 2.534604 3.622778 3.664329 28 C 4.416139 4.729767 3.809702 4.770121 4.655325 29 C 4.715272 5.090069 4.354538 5.125933 5.093481 30 C 4.372316 4.400176 3.851719 4.424445 4.634197 31 C 3.676386 3.114031 2.564716 3.127938 3.614974 32 H 3.132195 4.460723 5.220260 6.637591 7.643309 33 H 1.081055 2.858750 3.601248 4.874324 5.925286 34 H 4.413563 2.665744 1.923670 2.470586 3.066010 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131655 5.747476 5.877038 4.951741 5.671681 37 H 8.625496 6.564877 6.820693 6.312891 7.046802 38 H 10.103813 8.352745 8.556515 8.275330 8.863588 39 H 8.645608 7.296881 6.939120 7.074753 7.214809 40 H 6.868871 5.155146 4.627117 4.613646 4.791227 41 H 4.046723 3.828657 2.726203 3.862673 3.817611 42 H 5.547967 6.138368 5.438428 6.176510 6.056796 43 H 5.013803 5.081043 4.701132 5.099703 5.346587 44 H 2.717326 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178950 46 H 6.091056 4.227280 2.788534 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882899 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597312 2.535712 1.469441 4.229928 0.000000 21 C 4.722664 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452352 2.424894 23 C 6.327708 5.206822 4.270279 1.429011 2.800917 24 C 5.545463 4.944573 3.764667 2.452433 2.425319 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290604 6.763101 27 C 4.872063 7.236187 6.550397 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853927 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546681 30 C 5.875430 8.224400 7.967951 12.731051 9.097488 31 C 4.534315 6.862764 6.616149 11.491817 7.770045 32 H 6.777147 7.955815 7.073291 8.927410 7.172794 33 H 5.731591 7.623504 7.225559 11.306802 8.092715 34 H 2.423632 4.173432 3.158319 7.100100 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829013 2.741459 2.729870 4.583061 2.163391 38 H 6.866424 5.069180 4.648109 2.675454 3.408064 39 H 6.187453 5.883539 4.634031 2.675956 3.408612 40 H 3.784444 4.035254 2.687819 4.592467 2.152602 41 H 4.888079 7.130898 6.269364 9.753095 6.897771 42 H 7.643366 10.059191 9.629702 13.924449 10.616715 43 H 6.521784 8.787391 8.671918 13.627368 9.876296 44 H 3.380023 5.139818 5.009007 9.885450 6.130856 45 H 2.556540 3.927149 3.540183 8.132904 4.485791 46 H 2.766994 4.796208 4.187644 8.573817 5.083993 47 H 2.690436 4.482119 4.395359 9.435812 5.582033 48 H 3.436360 5.706863 5.403216 10.241550 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036466 9.077443 9.031274 7.922574 6.712400 27 C 8.698269 9.605493 9.359303 8.137016 7.052985 28 C 10.081521 10.988720 10.717731 9.473264 8.413857 29 C 10.846818 11.853697 11.708772 10.518614 9.377775 30 C 10.332342 11.439371 11.457456 10.361851 9.131784 31 C 8.978974 10.110002 10.189889 9.146958 7.885060 32 H 7.948444 8.400358 8.132942 7.369586 6.859099 33 H 9.105662 10.072773 10.137530 9.239085 8.180539 34 H 5.103331 5.998933 5.846432 4.729982 3.535836 35 H 6.804413 8.074362 8.403206 7.546283 6.171291 36 H 2.932196 4.252799 5.275702 5.288970 4.291936 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875421 3.411257 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247782 9.040377 8.663090 7.389037 6.406331 42 H 11.923888 12.919665 12.745668 11.534805 10.415958 43 H 11.065105 12.224332 12.325167 11.275117 10.012334 44 H 7.095335 8.254073 8.567404 7.791206 6.554836 45 H 5.426123 6.526791 6.825764 6.107363 4.917503 46 H 6.440754 7.428332 7.307559 6.150628 4.920060 47 H 6.779496 7.936267 8.091759 7.127043 5.814696 48 H 7.831982 8.935015 8.935033 7.822226 6.540011 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627970 5.616666 6.436674 7.198431 7.207979 33 H 3.174176 3.707460 4.121335 4.109451 3.623712 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600774 10.033371 9.220645 37 H 8.340735 9.143956 10.514575 11.166445 10.527479 38 H 10.055760 10.629475 12.015067 12.850777 12.390341 39 H 8.144756 8.174174 9.455713 10.593244 10.578478 40 H 5.893519 6.117450 7.455323 8.467925 8.313861 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995529 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324187 3.653436 4.731991 5.436515 5.219839 47 H 4.007345 4.726430 5.637063 5.957006 5.402466 48 H 2.666408 3.192195 3.926365 4.232196 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472040 0.000000 33 H 3.117172 4.163172 0.000000 34 H 4.434974 5.040323 4.990456 0.000000 35 H 2.835357 7.123707 4.775676 3.474753 0.000000 36 H 7.860921 8.760490 8.544678 5.216188 5.207827 37 H 9.150392 8.403785 9.278445 5.631670 6.818140 38 H 11.044741 9.155393 10.910885 7.022412 8.942667 39 H 9.441241 7.423593 9.517858 5.019226 8.084090 40 H 7.126872 6.494827 7.597422 2.752262 5.630492 41 H 3.369651 5.280822 4.269646 3.172574 4.523807 42 H 3.390748 7.979684 4.876535 6.933496 6.066636 43 H 2.136503 7.996103 4.120423 6.556915 4.579106 44 H 2.813042 5.156232 2.674039 3.644859 2.556623 45 H 4.109389 4.602900 3.785350 2.558478 3.022907 46 H 4.246923 7.426668 6.270260 2.646013 3.063027 47 H 4.426128 8.601576 6.839903 3.874279 2.512201 48 H 3.062288 7.887487 5.749388 3.741838 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312235 0.000000 38 H 4.712223 2.456521 0.000000 39 H 6.302905 4.960175 4.306913 0.000000 40 H 4.764137 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804188 10.086084 7.324587 5.426035 42 H 11.096122 12.249496 13.922126 11.567824 9.485766 43 H 9.734635 11.177283 13.144213 11.543759 9.235816 44 H 6.030727 7.107271 9.061353 8.306334 6.113536 45 H 4.832533 5.528668 7.345068 6.678599 4.606693 46 H 5.807128 6.876377 8.453262 6.377317 4.041500 47 H 5.372228 6.965043 8.864995 7.545709 5.158364 48 H 6.703008 8.111959 9.924059 8.087233 5.702665 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538488 0.000000 45 H 4.566542 7.201887 6.089709 1.771813 0.000000 46 H 3.494523 6.390638 6.054389 4.766711 4.410452 47 H 4.896114 6.870054 5.981434 4.905118 4.824664 48 H 3.557314 5.128277 4.538819 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693240907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000019 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 2.89D-15 for 729. 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 3123. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2213 1157. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000033 0.000000712 0.000000317 2 9 0.000000349 0.000001088 0.000000667 3 9 -0.000000423 0.000000341 -0.000000117 4 8 -0.000000140 -0.000000065 -0.000000027 5 7 0.000000760 -0.000000134 0.000000476 6 7 0.000000643 -0.000000570 0.000000076 7 7 0.000001125 -0.000000447 0.000000411 8 7 -0.000000151 0.000000044 -0.000000065 9 7 -0.000000371 -0.000002075 -0.000001106 10 6 0.000000940 -0.000000781 0.000000279 11 6 0.000000804 -0.000000254 0.000000412 12 6 0.000000521 0.000000260 0.000000387 13 6 0.000000004 0.000000287 0.000000161 14 6 -0.000000167 0.000000654 0.000000155 15 6 -0.000000666 0.000000824 -0.000000042 16 6 -0.000000211 0.000000473 0.000000141 17 6 -0.000000028 0.000000260 0.000000104 18 6 -0.000000121 -0.000000044 -0.000000146 19 6 -0.000000532 -0.000001611 -0.000001107 20 6 -0.000000196 -0.000000478 -0.000000382 21 6 -0.000000028 -0.000000677 -0.000000246 22 6 -0.000000058 -0.000001083 -0.000000518 23 6 -0.000000236 -0.000001331 -0.000000747 24 6 -0.000000439 -0.000001144 -0.000000655 25 6 -0.000000383 -0.000000719 -0.000000550 26 6 -0.000000027 0.000000538 0.000000180 27 6 -0.000000221 0.000000344 0.000000039 28 6 -0.000000264 0.000000551 0.000000059 29 6 -0.000000103 0.000000895 0.000000327 30 6 0.000000064 0.000001098 0.000000564 31 6 0.000000113 0.000000905 0.000000462 32 1 0.000001031 -0.000001123 0.000000131 33 1 0.000000924 0.000000207 0.000000623 34 1 -0.000000163 -0.000000111 -0.000000190 35 1 -0.000000020 0.000000933 0.000000390 36 1 -0.000000012 0.000000275 0.000000124 37 1 0.000000112 -0.000000488 -0.000000122 38 1 0.000000001 -0.000001184 -0.000000525 39 1 -0.000000627 -0.000001301 -0.000000953 40 1 -0.000000495 -0.000000600 -0.000000565 41 1 -0.000000340 0.000000060 -0.000000174 42 1 -0.000000148 0.000001052 0.000000360 43 1 0.000000206 0.000001390 0.000000719 44 1 0.000000642 0.000000450 0.000000613 45 1 0.000000525 0.000000035 0.000000303 46 1 -0.000000779 0.000000534 -0.000000236 47 1 -0.000000772 0.000001033 -0.000000024 48 1 -0.000000678 0.000000977 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002075 RMS 0.000000605 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 0.000000033 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= -6.18D-11 DEPred=-1.01D-11 R= 6.11D+00 Trust test= 6.11D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 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 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.20342671D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 -0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11911 -0.00000 0.00000 -0.00000 -0.00000 2.11911 A80 2.08132 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08307 -0.00000 0.00000 -0.00000 -0.00000 2.08307 A82 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 A83 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14198 -0.00000 0.00000 -0.00000 -0.00000 3.14198 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11675 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11245 0.00000 0.00000 -0.00000 -0.00000 -3.11245 D5 1.28153 0.00000 0.00000 -0.00000 -0.00000 1.28153 D6 -0.82131 -0.00000 0.00000 -0.00000 -0.00000 -0.82131 D7 -2.92051 0.00000 0.00000 -0.00000 -0.00000 -2.92051 D8 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11642 0.00000 0.00000 -0.00000 -0.00000 3.11642 D10 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D11 -3.13235 -0.00000 0.00000 -0.00000 -0.00000 -3.13235 D12 -3.11433 -0.00000 0.00000 0.00000 0.00000 -3.11433 D13 0.03879 0.00000 0.00000 0.00000 0.00000 0.03879 D14 -1.55499 -0.00000 0.00000 -0.00001 -0.00001 -1.55501 D15 2.58201 -0.00000 0.00000 -0.00001 -0.00001 2.58200 D16 0.54352 -0.00000 0.00000 -0.00001 -0.00001 0.54351 D17 1.55413 -0.00000 0.00000 -0.00002 -0.00002 1.55411 D18 -0.59205 -0.00000 0.00000 -0.00002 -0.00002 -0.59207 D19 -2.63054 -0.00000 0.00000 -0.00002 -0.00002 -2.63056 D20 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D25 3.13150 -0.00000 0.00000 -0.00000 -0.00000 3.13150 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12396 D28 0.01391 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 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0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-9.624255D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965473 7.979386 6.699118 2 9 0 -1.993587 10.817062 2.790058 3 9 0 2.391072 9.345639 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110959 11.214345 5.090830 6 7 0 2.125212 10.941048 5.939622 7 7 0 2.681800 12.650505 4.565857 8 7 0 -0.489284 7.380113 6.492279 9 7 0 3.766240 4.199939 11.972470 10 6 0 3.039719 11.827058 5.584922 11 6 0 1.460333 12.231167 4.281558 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277651 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981167 4.681994 11.262305 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110551 6.363033 10.063671 22 6 0 0.820048 5.787207 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265950 5.345821 9.012366 25 6 0 1.325537 5.921053 8.171990 26 6 0 0.071671 9.646019 2.730611 27 6 0 1.188203 9.284994 1.974452 28 6 0 1.302793 9.709722 0.659449 29 6 0 0.338849 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997089 11.883996 6.085716 33 1 0 0.802744 12.631564 3.522651 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979286 4.143888 36 1 0 -2.733834 7.069993 8.960795 37 1 0 -1.020647 6.776447 10.485649 38 1 0 0.630873 5.739957 11.979859 39 1 0 3.190928 4.948812 8.607959 40 1 0 1.514054 5.969914 7.105433 41 1 0 1.960917 8.672304 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566286 11.471869 0.357104 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489829 6.497034 3.635493 47 1 0 -2.264918 6.519244 3.637494 48 1 0 -1.371370 7.427251 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927242 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795711 0.000000 5 N 5.446912 3.884532 5.610138 2.852276 0.000000 6 N 5.938295 5.186486 6.196150 3.086756 1.350499 7 N 7.632945 5.326745 5.677700 4.515292 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349247 12.699552 13.141906 9.011521 10.178869 10 C 7.218611 5.845128 6.183615 4.073984 2.083184 11 C 6.596211 4.019183 5.280449 3.826615 1.345701 12 C 4.088698 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848501 15 C 3.715551 3.808705 5.597530 2.963482 5.059244 16 C 1.737249 4.233738 7.162075 2.932752 4.268475 17 C 1.714649 6.346261 9.526209 4.977269 5.927365 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242484 7.976887 9.179128 20 C 3.982879 7.642662 9.472171 4.749097 6.060089 21 C 4.699297 8.734394 10.829250 6.071741 7.053826 22 C 6.073851 9.959736 11.624699 6.958691 7.964597 23 C 6.764699 10.225750 11.204477 6.763508 8.011893 24 C 6.297188 9.316397 9.899009 5.607050 7.152064 25 C 4.981853 7.997042 8.962585 4.469170 6.128502 26 C 5.267918 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666083 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611307 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920110 6.824062 4.796505 3.125377 33 H 6.777327 3.413001 5.101443 4.320113 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249224 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746159 11.360710 6.574324 7.303613 38 H 6.770153 10.822071 12.673485 7.979725 8.812385 39 H 7.122453 9.755179 9.735940 5.795225 7.480198 40 H 4.926382 7.377049 7.952751 3.622189 5.632510 41 H 6.561040 4.513746 2.589579 2.251080 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150926 2.316398 6.159082 3.361913 2.072229 45 H 3.497179 3.845946 6.772779 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463572 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452109 6.445456 0.000000 9 N 9.194062 11.289198 7.632529 0.000000 10 C 1.321798 1.358184 5.749128 9.975046 0.000000 11 C 2.203554 1.322366 5.676356 11.356406 2.087228 12 C 2.434862 3.603310 3.376454 10.049230 3.473816 13 C 3.298086 4.422531 2.970542 10.011832 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733515 15 C 5.743590 6.945539 3.172206 10.364954 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990987 17 C 6.038065 8.044177 2.306733 7.760541 7.353777 18 C 5.252272 7.378216 1.378668 6.862484 6.559763 19 C 8.260712 10.412934 6.486681 1.163207 9.126228 20 C 5.642871 7.882507 2.462903 5.393135 6.868943 21 C 6.554742 8.806560 3.732658 4.832391 7.735565 22 C 7.280034 9.531830 4.877856 3.510297 8.354278 23 C 7.206584 9.422235 5.089873 2.592218 8.190274 24 C 6.384992 8.561705 4.252117 3.510859 7.372417 25 C 5.551873 7.754301 2.871213 4.833520 6.671750 26 C 4.023914 4.382675 4.427092 11.345554 4.659757 27 C 4.398076 4.502541 5.182016 11.509318 4.788078 28 C 5.483865 5.080343 6.531503 12.822275 5.635629 29 C 6.176470 5.530729 7.208145 13.915481 6.306678 30 C 5.916761 5.429108 6.690577 13.790395 6.209232 31 C 4.909447 4.874154 5.366030 12.572104 5.435022 32 H 2.101052 2.151162 6.370071 9.682556 1.081941 33 H 3.232416 2.149299 6.169745 12.299351 3.147101 34 H 3.261640 5.056510 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908175 8.932340 3.350784 7.717407 8.207320 37 H 6.921466 9.124506 4.073545 5.635895 8.124800 38 H 8.109800 10.340667 5.835957 3.493170 9.151533 39 H 6.645499 8.712857 4.891962 3.494528 7.514778 40 H 5.142451 7.241780 2.525468 5.647407 6.240653 41 H 4.189414 4.576451 4.923846 10.699614 4.596015 42 H 7.124382 6.257630 8.281162 14.916465 7.132407 43 H 6.713675 6.094999 7.452702 14.704881 6.976497 44 H 3.262706 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752448 46 H 5.647718 6.984985 2.990160 9.638254 6.683348 47 H 6.642694 7.932480 3.470413 10.546367 7.752711 48 H 6.086795 6.954802 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900999 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789562 4.817748 3.915583 4.672554 18 C 6.680886 4.387788 4.270168 3.670775 4.346705 19 C 10.393930 8.972060 8.928114 8.919972 9.263386 20 C 7.399987 5.369005 5.282848 4.933551 5.478301 21 C 8.386627 6.411886 6.528377 6.146314 6.769076 22 C 9.268717 7.492009 7.594973 7.344614 7.885200 23 C 9.275047 7.683406 7.629075 7.543388 7.934277 24 C 8.392709 6.839685 6.597965 6.599050 6.872939 25 C 7.414255 5.641182 5.342743 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751897 3.587976 2.534604 3.622778 3.664327 28 C 4.416128 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874321 5.925275 34 H 4.413546 2.665743 1.923669 2.470586 3.066013 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747486 5.877041 4.951741 5.671676 37 H 8.625543 6.564917 6.820716 6.312899 7.046796 38 H 10.103843 8.352773 8.556531 8.275335 8.863584 39 H 8.645542 7.296851 6.939101 7.074749 7.214821 40 H 6.868803 5.155108 4.627092 4.613641 4.791242 41 H 4.046704 3.828658 2.726203 3.862672 3.817610 42 H 5.547964 6.138367 5.438428 6.176510 6.056794 43 H 5.013810 5.081043 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811385 4.223508 45 H 3.299565 1.091280 2.177376 2.732847 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403227 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764667 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519816 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907454 9.546682 30 C 5.875430 8.224403 7.967953 12.731051 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955806 7.073276 8.927373 7.172773 33 H 5.731593 7.623520 7.225563 11.306787 8.092714 34 H 2.423631 4.173432 3.158320 7.100099 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940728 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888079 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924448 10.616715 43 H 6.521785 8.787394 8.671920 13.627367 9.876298 44 H 3.380031 5.139834 5.009018 9.885453 6.130865 45 H 2.556541 3.927158 3.540190 8.132906 4.485796 46 H 2.766994 4.796204 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435816 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036478 9.077453 9.031273 7.922564 6.712389 27 C 8.698280 9.605502 9.359302 8.137005 7.052973 28 C 10.081531 10.988729 10.717731 9.473254 8.413846 29 C 10.846829 11.853706 11.708772 10.518604 9.377764 30 C 10.332353 11.439381 11.457456 10.361841 9.131774 31 C 8.978987 10.110012 10.189889 9.146949 7.885050 32 H 7.948451 8.400358 8.132908 7.369522 6.859040 33 H 9.105687 10.072791 10.137519 9.239047 8.180503 34 H 5.103341 5.998941 5.846432 4.729971 3.535822 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932191 4.252797 5.275705 5.288976 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663089 7.389025 6.406318 42 H 11.923899 12.919674 12.745668 11.534795 10.415948 43 H 11.065117 12.224342 12.325167 11.275108 10.012324 44 H 7.095362 8.254095 8.567408 7.791194 6.554823 45 H 5.426150 6.526812 6.825768 6.107349 4.917486 46 H 6.440751 7.428331 7.307564 6.150640 4.920072 47 H 6.779487 7.936261 8.091763 7.127056 5.814709 48 H 7.831980 8.935015 8.935037 7.822234 6.540018 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627983 5.616685 6.436698 7.198456 7.208000 33 H 3.174157 3.707429 4.121303 4.109429 3.623703 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220647 37 H 8.340757 9.143976 10.514594 11.166465 10.527501 38 H 10.055775 10.629490 12.015082 12.850792 12.390357 39 H 8.144737 8.174153 9.455693 10.593225 10.578460 40 H 5.893496 6.117425 7.455301 8.467904 8.313841 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995525 4.059895 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653433 4.731987 5.436512 5.219836 47 H 4.007344 4.726429 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163172 0.000000 34 H 4.434974 5.040314 4.990438 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760482 8.544698 5.216189 5.207826 37 H 9.150414 8.403817 9.278496 5.631688 6.818149 38 H 11.044757 9.155411 10.910919 7.022425 8.942672 39 H 9.441223 7.423502 9.517797 5.019208 8.084084 40 H 7.126852 6.494741 7.597360 2.752231 5.630486 41 H 3.369651 5.280838 4.269611 3.172575 4.523807 42 H 3.390748 7.979712 4.876514 6.933496 6.066637 43 H 2.136503 7.996124 4.120423 6.556915 4.579108 44 H 2.813039 5.156231 2.674049 3.644859 2.556626 45 H 4.109387 4.602896 3.785355 2.558479 3.022901 46 H 4.246920 7.426668 6.270243 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749375 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312220 0.000000 38 H 4.712218 2.456520 0.000000 39 H 6.302913 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804207 10.086098 7.324565 5.426009 42 H 11.096124 12.249516 13.922141 11.567806 9.485746 43 H 9.734638 11.177304 13.144228 11.543741 9.235797 44 H 6.030744 7.107316 9.061385 8.306309 6.113506 45 H 4.832543 5.528712 7.345099 6.678572 4.606657 46 H 5.807124 6.876371 8.453258 6.377333 4.041520 47 H 5.372219 6.965026 8.864983 7.545729 5.158390 48 H 6.703003 8.111956 9.924057 8.087244 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494520 6.390634 6.054386 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824663 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1694999067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.33D-15 for 2923. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2799 368. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000020 0.000000701 0.000000309 2 9 0.000000273 0.000001111 0.000000676 3 9 -0.000000469 0.000000360 -0.000000097 4 8 -0.000000136 -0.000000027 -0.000000197 5 7 0.000000560 -0.000000131 0.000000157 6 7 0.000000937 -0.000000665 0.000000434 7 7 0.000000844 -0.000000659 0.000000433 8 7 -0.000000177 0.000000058 -0.000000138 9 7 -0.000000408 -0.000002058 -0.000001134 10 6 0.000000944 -0.000000679 0.000000085 11 6 0.000001139 0.000000142 0.000000521 12 6 0.000000405 0.000000044 0.000000353 13 6 0.000000060 0.000000331 0.000000172 14 6 -0.000000185 0.000000645 0.000000204 15 6 -0.000000609 0.000000803 -0.000000011 16 6 -0.000000157 0.000000464 0.000000037 17 6 -0.000000047 0.000000286 0.000000069 18 6 -0.000000199 -0.000000077 0.000000026 19 6 -0.000000418 -0.000001681 -0.000001022 20 6 -0.000000181 -0.000000482 -0.000000279 21 6 -0.000000036 -0.000000634 -0.000000329 22 6 -0.000000030 -0.000001067 -0.000000556 23 6 -0.000000318 -0.000001299 -0.000000699 24 6 -0.000000476 -0.000001146 -0.000000743 25 6 -0.000000374 -0.000000766 -0.000000546 26 6 -0.000000010 0.000000528 0.000000276 27 6 -0.000000171 0.000000341 -0.000000017 28 6 -0.000000250 0.000000532 0.000000084 29 6 -0.000000110 0.000000911 0.000000349 30 6 0.000000119 0.000001090 0.000000478 31 6 0.000000112 0.000000933 0.000000454 32 1 0.000000976 -0.000001147 0.000000106 33 1 0.000000902 0.000000160 0.000000669 34 1 -0.000000175 -0.000000161 -0.000000122 35 1 -0.000000044 0.000000933 0.000000385 36 1 0.000000056 0.000000265 0.000000129 37 1 0.000000127 -0.000000435 -0.000000136 38 1 0.000000024 -0.000001158 -0.000000510 39 1 -0.000000632 -0.000001341 -0.000000948 40 1 -0.000000532 -0.000000611 -0.000000600 41 1 -0.000000317 0.000000049 -0.000000165 42 1 -0.000000147 0.000001039 0.000000382 43 1 0.000000200 0.000001382 0.000000737 44 1 0.000000634 0.000000485 0.000000555 45 1 0.000000532 0.000000058 0.000000400 46 1 -0.000000792 0.000000538 -0.000000243 47 1 -0.000000788 0.000001033 -0.000000016 48 1 -0.000000677 0.000001002 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000607 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 0.000000042 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= 1.86D-11 DEPred=-9.62D-12 R=-1.94D+00 Trust test=-1.94D+00 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 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 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-3.14719227D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 -0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 -0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 -0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11215 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 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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=-1.307608D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965469 7.979391 6.699118 2 9 0 -1.993586 10.817056 2.790058 3 9 0 2.391084 9.345650 -0.041697 4 8 0 1.083797 8.428310 4.480286 5 7 0 1.110950 11.214351 5.090828 6 7 0 2.125217 10.941053 5.939604 7 7 0 2.681768 12.650537 4.565857 8 7 0 -0.489283 7.380106 6.492276 9 7 0 3.766230 4.199920 11.972469 10 6 0 3.039709 11.827079 5.584904 11 6 0 1.460302 12.231191 4.281568 12 6 0 -0.109733 10.439014 5.114067 13 6 0 -0.053225 9.196318 4.182439 14 6 0 -1.352497 8.344416 4.379583 15 6 0 -1.369601 7.119272 3.455852 16 6 0 -1.475247 7.895610 5.810156 17 6 0 -2.183635 7.277658 8.054229 18 6 0 -0.864002 7.030442 7.772138 19 6 0 2.981160 4.681979 11.262304 20 6 0 0.123673 6.433769 8.681939 21 6 0 -0.110533 6.363070 10.063676 22 6 0 0.820064 5.787240 10.912892 23 6 0 2.016351 5.273838 10.389998 24 6 0 2.265926 5.345771 9.012360 25 6 0 1.325516 5.921007 8.171984 26 6 0 0.071676 9.646019 2.730613 27 6 0 1.188212 9.284998 1.974457 28 6 0 1.302803 9.709728 0.659454 29 6 0 0.338857 10.493385 0.044096 30 6 0 -0.779687 10.860659 0.785681 31 6 0 -0.892152 10.436132 2.099933 32 1 0 3.997086 11.884019 6.085687 33 1 0 0.802698 12.631592 3.522676 34 1 0 0.898810 7.980881 5.329979 35 1 0 -2.210898 8.979277 4.143882 36 1 0 -2.733829 7.070003 8.960798 37 1 0 -1.020611 6.776520 10.485657 38 1 0 0.630904 5.740021 11.979867 39 1 0 3.190889 4.948728 8.607949 40 1 0 1.514019 5.969839 7.105423 41 1 0 1.960926 8.672310 2.421532 42 1 0 0.461938 10.806432 -0.986568 43 1 0 -1.566282 11.471867 0.357106 44 1 0 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6.346255 9.526209 4.977267 5.927359 18 C 2.543235 6.358894 8.775636 4.072376 5.347425 19 C 8.188894 11.583014 12.242485 7.976889 9.179143 20 C 3.982879 7.642660 9.472171 4.749097 6.060095 21 C 4.699298 8.734380 10.829239 6.071729 7.053805 22 C 6.073852 9.959724 11.624690 6.958681 7.964582 23 C 6.764698 10.225749 11.204478 6.763509 8.011906 24 C 6.297185 9.316408 9.899022 5.607065 7.152105 25 C 4.981850 7.997053 8.962598 4.469187 6.128543 26 C 5.267915 2.374904 3.627062 2.359779 3.018339 27 C 6.424959 3.624395 2.348501 2.650282 3.666080 28 C 7.595377 4.078214 1.344813 4.035932 4.683778 29 C 7.843982 3.617370 2.352932 4.949672 5.156106 30 C 6.931672 2.343710 3.610207 4.799895 4.715284 31 C 5.611303 1.354449 4.068829 3.688062 3.682865 32 H 8.006222 6.920096 6.824031 4.796508 3.125377 33 H 6.777303 3.412986 5.101484 4.320140 2.136046 34 H 4.099658 4.781322 5.739719 0.977953 3.249234 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448641 7.257162 10.606047 6.041048 6.850884 37 H 4.423488 8.746134 11.360690 6.574301 7.303566 38 H 6.770154 10.822053 12.673468 7.979708 8.812354 39 H 7.122450 9.755199 9.735963 5.795251 7.480261 40 H 4.926377 7.377071 7.952777 3.622225 5.632580 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994052 6.125550 43 H 7.374024 2.555508 4.510054 5.769469 5.444448 44 H 4.150905 2.316400 6.159087 3.361913 2.072228 45 H 3.497171 3.845951 6.772777 2.721315 2.044503 46 H 4.208567 4.651744 5.471378 2.630548 5.189757 47 H 3.463584 4.388966 6.572920 3.945718 5.962609 48 H 4.611343 3.467620 4.882064 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452124 6.445472 0.000000 9 N 9.194088 11.289238 7.632528 0.000000 10 C 1.321798 1.358184 5.749146 9.975087 0.000000 11 C 2.203554 1.322365 5.676367 11.356433 2.087228 12 C 2.434863 3.603310 3.376454 10.049232 3.473816 13 C 3.298081 4.422536 2.970542 10.011833 4.295818 14 C 4.612015 5.903615 2.477601 10.051375 5.733517 15 C 5.743587 6.945545 3.172202 10.364948 6.792520 16 C 4.717502 6.437266 1.305051 8.894116 5.990995 17 C 6.038072 8.044173 2.306734 7.760539 7.353783 18 C 5.252284 7.378224 1.378668 6.862483 6.559777 19 C 8.260737 10.412971 6.486680 1.163207 9.126267 20 C 5.642888 7.882524 2.462903 5.393134 6.868965 21 C 6.554729 8.806543 3.732654 4.832391 7.735555 22 C 7.280028 9.531823 4.877853 3.510297 8.354276 23 C 7.206607 9.422266 5.089872 2.592218 8.190308 24 C 6.385046 8.561771 4.252119 3.510859 7.372485 25 C 5.551927 7.754363 2.871216 4.833519 6.671815 26 C 4.023900 4.382674 4.427093 11.345555 4.659745 27 C 4.398055 4.502546 5.182017 11.509320 4.788063 28 C 5.483841 5.080343 6.531503 12.822276 5.635608 29 C 6.176448 5.530720 7.208145 13.915483 6.306655 30 C 5.916743 5.429094 6.690576 13.790396 6.209211 31 C 4.909433 4.874143 5.366030 12.572105 5.435006 32 H 2.101052 2.151162 6.370091 9.682607 1.081941 33 H 3.232417 2.149299 6.169752 12.299374 3.147101 34 H 3.261646 5.056531 1.907530 8.163359 4.409271 35 H 5.086755 6.131427 3.322087 10.947835 6.144542 36 H 6.908181 8.932332 3.350784 7.717403 8.207324 37 H 6.921428 9.124457 4.073538 5.635896 8.124760 38 H 8.109777 10.340640 5.835953 3.493170 9.151512 39 H 6.645576 8.712954 4.891966 3.494528 7.514876 40 H 5.142535 7.241875 2.525474 5.647407 6.240750 41 H 4.189394 4.576465 4.923847 10.699616 4.596005 42 H 7.124359 6.257619 8.281162 14.916467 7.132382 43 H 6.713659 6.094979 7.452701 14.704882 6.976475 44 H 3.262709 3.955245 4.086049 10.978986 4.118073 45 H 2.525015 4.187244 2.767007 9.223773 3.752451 46 H 5.647714 6.984997 2.990155 9.638246 6.683351 47 H 6.642694 7.932484 3.470410 10.546360 7.752714 48 H 6.086788 6.954805 4.179244 11.326959 6.993729 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392793 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901006 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969525 2.522588 1.504339 2.481252 17 C 7.214481 4.789551 4.817744 3.915583 4.672559 18 C 6.680887 4.387782 4.270166 3.670775 4.346705 19 C 10.393954 8.972062 8.928115 8.919971 9.263380 20 C 7.399996 5.369001 5.282846 4.933550 5.478300 21 C 8.386604 6.411860 6.528363 6.146310 6.769079 22 C 9.268703 7.491989 7.594962 7.344610 7.885201 23 C 9.275067 7.683406 7.629075 7.543386 7.934272 24 C 8.392760 6.839706 6.597978 6.599052 6.872929 25 C 7.414305 5.641204 5.342757 5.237077 5.562499 26 C 3.319165 2.518453 1.525002 2.538019 2.997950 27 C 3.751913 3.587975 2.534604 3.622779 3.664329 28 C 4.416140 4.729767 3.809702 4.770121 4.655325 29 C 4.715271 5.090069 4.354538 5.125933 5.093481 30 C 4.372314 4.400176 3.851719 4.424445 4.634198 31 C 3.676385 3.114031 2.564716 3.127938 3.614974 32 H 3.132195 4.460723 5.220260 6.637592 7.643310 33 H 1.081055 2.858750 3.601250 4.874324 5.925287 34 H 4.413566 2.665745 1.923670 2.470586 3.066010 35 H 4.906283 2.736236 2.168904 1.093369 2.154248 36 H 8.131653 5.747474 5.877037 4.951741 5.671682 37 H 8.625490 6.564872 6.820690 6.312891 7.046803 38 H 10.103811 8.352742 8.556513 8.275330 8.863588 39 H 8.645621 7.296887 6.939123 7.074753 7.214806 40 H 6.868884 5.155152 4.627121 4.613646 4.791224 41 H 4.046726 3.828657 2.726203 3.862673 3.817611 42 H 5.547966 6.138367 5.438428 6.176510 6.056796 43 H 5.013800 5.081043 4.701132 5.099703 5.346588 44 H 2.717325 1.091099 2.189646 2.811380 4.223505 45 H 3.299563 1.091280 2.177377 2.732850 4.178950 46 H 6.091058 4.227279 2.788534 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882899 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433011 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722663 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452351 2.424894 23 C 6.327708 5.206821 4.270278 1.429010 2.800917 24 C 5.545463 4.944573 3.764667 2.452433 2.425318 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290604 6.763101 27 C 4.872064 7.236186 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745429 29 C 6.579276 8.992558 8.553449 12.907455 9.546681 30 C 5.875429 8.224400 7.967951 12.731051 9.097488 31 C 4.534315 6.862764 6.616149 11.491817 7.770045 32 H 6.777150 7.955818 7.073295 8.927422 7.172801 33 H 5.731590 7.623501 7.225558 11.306806 8.092717 34 H 2.423632 4.173432 3.158319 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607623 2.940727 37 H 4.829012 2.741460 2.729870 4.583061 2.163391 38 H 6.866423 5.069181 4.648109 2.675454 3.408064 39 H 6.187453 5.883538 4.634031 2.675956 3.408612 40 H 3.784444 4.035253 2.687818 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753095 6.897772 42 H 7.643366 10.059191 9.629702 13.924449 10.616715 43 H 6.521784 8.787390 8.671918 13.627368 9.876296 44 H 3.380021 5.139814 5.009005 9.885450 6.130855 45 H 2.556541 3.927147 3.540183 8.132904 4.485790 46 H 2.766994 4.796208 4.187644 8.573815 5.083992 47 H 2.690437 4.482120 4.395359 9.435810 5.582032 48 H 3.436360 5.706864 5.403216 10.241548 6.526202 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036465 9.077442 9.031274 7.922576 6.712402 27 C 8.698268 9.605492 9.359303 8.137018 7.052987 28 C 10.081519 10.988719 10.717731 9.473266 8.413859 29 C 10.846817 11.853695 11.708772 10.518616 9.377777 30 C 10.332340 11.439370 11.457456 10.361853 9.131785 31 C 8.978973 10.110001 10.189889 9.146960 7.885062 32 H 7.948447 8.400363 8.132952 7.369601 6.859113 33 H 9.105659 10.072772 10.137534 9.239093 8.180546 34 H 5.103329 5.998932 5.846432 4.729983 3.535838 35 H 6.804412 8.074362 8.403206 7.546284 6.171292 36 H 2.932197 4.252800 5.275702 5.288969 4.291935 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247781 9.040375 8.663090 7.389039 6.406333 42 H 11.923887 12.919663 12.745668 11.534806 10.415960 43 H 11.065103 12.224331 12.325167 11.275119 10.012335 44 H 7.095331 8.254070 8.567403 7.791209 6.554839 45 H 5.426120 6.526788 6.825764 6.107366 4.917506 46 H 6.440754 7.428331 7.307557 6.150626 4.920058 47 H 6.779497 7.936268 8.091758 7.127040 5.814693 48 H 7.831982 8.935014 8.935031 7.822224 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627967 5.616663 6.436669 7.198426 7.207974 33 H 3.174178 3.707465 4.121339 4.109453 3.623712 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766228 4.043986 5.002089 5.059845 4.106760 36 H 7.302186 8.312495 9.600774 10.033371 9.220644 37 H 8.340733 9.143953 10.514572 11.166442 10.527476 38 H 10.055758 10.629473 12.015065 12.850775 12.390339 39 H 8.144759 8.174177 9.455716 10.593247 10.578481 40 H 5.893523 6.117454 7.455327 8.467928 8.313864 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745626 3.996891 4.937645 4.995530 4.059899 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324188 3.653437 4.731992 5.436516 5.219840 47 H 4.007345 4.726430 5.637064 5.957006 5.402466 48 H 2.666408 3.192196 3.926365 4.232196 3.842986 31 32 33 34 35 31 C 0.000000 32 H 6.472037 0.000000 33 H 3.117171 4.163172 0.000000 34 H 4.434974 5.040327 4.990459 0.000000 35 H 2.835356 7.123707 4.775674 3.474753 0.000000 36 H 7.860920 8.760493 8.544674 5.216188 5.207827 37 H 9.150389 8.403783 9.278438 5.631667 6.818140 38 H 11.044739 9.155395 10.910882 7.022410 8.942666 39 H 9.441244 7.423612 9.517869 5.019229 8.084090 40 H 7.126875 6.494845 7.597433 2.752267 5.630492 41 H 3.369651 5.280820 4.269651 3.172574 4.523807 42 H 3.390748 7.979678 4.876537 6.933496 6.066636 43 H 2.136503 7.996098 4.120420 6.556915 4.579106 44 H 2.813043 5.156232 2.674038 3.644858 2.556622 45 H 4.109390 4.602901 3.785349 2.558478 3.022908 46 H 4.246924 7.426669 6.270262 2.646012 3.063027 47 H 4.426128 8.601577 6.839903 3.874278 2.512201 48 H 3.062288 7.887486 5.749389 3.741837 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312238 0.000000 38 H 4.712225 2.456521 0.000000 39 H 6.302903 4.960175 4.306913 0.000000 40 H 4.764136 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804186 10.086082 7.324590 5.426039 42 H 11.096122 12.249493 13.922124 11.567827 9.485769 43 H 9.734634 11.177280 13.144211 11.543761 9.235819 44 H 6.030723 7.107264 9.061349 8.306339 6.113541 45 H 4.832531 5.528662 7.345064 6.678603 4.606699 46 H 5.807129 6.876378 8.453262 6.377314 4.041496 47 H 5.372230 6.965046 8.864996 7.545704 5.158359 48 H 6.703009 8.111960 9.924059 8.087231 5.702663 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482150 5.995945 4.538488 0.000000 45 H 4.566542 7.201887 6.089710 1.771813 0.000000 46 H 3.494523 6.390639 6.054389 4.766711 4.410452 47 H 4.896114 6.870054 5.981434 4.905117 4.824665 48 H 3.557314 5.128277 4.538819 4.413942 4.738974 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692708273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000020 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 1508. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2608 2535. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1508. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2423 1733. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000018 0.000000717 0.000000323 2 9 0.000000363 0.000001083 0.000000660 3 9 -0.000000412 0.000000337 -0.000000125 4 8 -0.000000140 -0.000000062 -0.000000016 5 7 0.000000767 -0.000000166 0.000000527 6 7 0.000000597 -0.000000529 0.000000004 7 7 0.000001208 -0.000000409 0.000000421 8 7 -0.000000148 0.000000048 -0.000000070 9 7 -0.000000389 -0.000002064 -0.000001123 10 6 0.000000932 -0.000000811 0.000000307 11 6 0.000000728 -0.000000329 0.000000422 12 6 0.000000562 0.000000300 0.000000389 13 6 -0.000000001 0.000000310 0.000000161 14 6 -0.000000169 0.000000650 0.000000154 15 6 -0.000000673 0.000000824 -0.000000046 16 6 -0.000000200 0.000000449 0.000000195 17 6 -0.000000030 0.000000263 0.000000096 18 6 -0.000000106 -0.000000038 -0.000000191 19 6 -0.000000442 -0.000001664 -0.000001025 20 6 -0.000000198 -0.000000473 -0.000000397 21 6 -0.000000056 -0.000000668 -0.000000241 22 6 -0.000000118 -0.000001057 -0.000000498 23 6 -0.000000228 -0.000001336 -0.000000746 24 6 -0.000000439 -0.000001133 -0.000000721 25 6 -0.000000384 -0.000000709 -0.000000584 26 6 -0.000000028 0.000000536 0.000000159 27 6 -0.000000240 0.000000346 0.000000059 28 6 -0.000000263 0.000000548 0.000000065 29 6 -0.000000105 0.000000898 0.000000319 30 6 0.000000053 0.000001098 0.000000581 31 6 0.000000122 0.000000894 0.000000473 32 1 0.000001044 -0.000001119 0.000000137 33 1 0.000000909 0.000000225 0.000000597 34 1 -0.000000163 -0.000000112 -0.000000192 35 1 -0.000000016 0.000000931 0.000000389 36 1 -0.000000019 0.000000276 0.000000130 37 1 0.000000115 -0.000000494 -0.000000126 38 1 -0.000000005 -0.000001187 -0.000000510 39 1 -0.000000614 -0.000001301 -0.000000959 40 1 -0.000000497 -0.000000598 -0.000000548 41 1 -0.000000344 0.000000062 -0.000000174 42 1 -0.000000148 0.000001054 0.000000353 43 1 0.000000205 0.000001392 0.000000716 44 1 0.000000648 0.000000442 0.000000623 45 1 0.000000531 0.000000039 0.000000278 46 1 -0.000000780 0.000000535 -0.000000235 47 1 -0.000000771 0.000001030 -0.000000027 48 1 -0.000000678 0.000000973 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 RMS 0.000000606 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 0.000000039 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= -3.18D-12 DEPred=-1.31D-11 R= 2.43D-01 Trust test= 2.43D-01 RLast= 8.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 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 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-3.16841717D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 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-0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 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2.09545 A59 2.09359 0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 0.00000 0.00000 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0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-1.397209D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965473 7.979387 6.699119 2 9 0 -1.993588 10.817062 2.790058 3 9 0 2.391072 9.345639 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110960 11.214344 5.090830 6 7 0 2.125211 10.941048 5.939623 7 7 0 2.681801 12.650504 4.565856 8 7 0 -0.489285 7.380114 6.492279 9 7 0 3.766241 4.199940 11.972469 10 6 0 3.039719 11.827058 5.584922 11 6 0 1.460334 12.231167 4.281557 12 6 0 -0.109732 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277652 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681995 11.262304 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110552 6.363031 10.063671 22 6 0 0.820047 5.787206 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265950 5.345822 9.012366 25 6 0 1.325537 5.921054 8.171990 26 6 0 0.071671 9.646019 2.730611 27 6 0 1.188203 9.284994 1.974452 28 6 0 1.302793 9.709722 0.659448 29 6 0 0.338849 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997089 11.883996 6.085718 33 1 0 0.802745 12.631563 3.522650 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979286 4.143888 36 1 0 -2.733834 7.069994 8.960795 37 1 0 -1.020648 6.776444 10.485649 38 1 0 0.630872 5.739954 11.979858 39 1 0 3.190929 4.948815 8.607959 40 1 0 1.514055 5.969916 7.105433 41 1 0 1.960916 8.672303 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566286 11.471869 0.357104 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489829 6.497034 3.635493 47 1 0 -2.264918 6.519244 3.637495 48 1 0 -1.371370 7.427252 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927242 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795711 0.000000 5 N 5.446912 3.884533 5.610138 2.852276 0.000000 6 N 5.938295 5.186486 6.196151 3.086756 1.350499 7 N 7.632945 5.326746 5.677699 4.515291 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349247 12.699551 13.141905 9.011520 10.178868 10 C 7.218611 5.845129 6.183616 4.073984 2.083185 11 C 6.596211 4.019183 5.280448 3.826614 1.345701 12 C 4.088698 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848501 15 C 3.715551 3.808705 5.597530 2.963482 5.059244 16 C 1.737248 4.233738 7.162075 2.932752 4.268475 17 C 1.714648 6.346261 9.526209 4.977268 5.927365 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242483 7.976887 9.179127 20 C 3.982879 7.642662 9.472170 4.749097 6.060089 21 C 4.699297 8.734395 10.829250 6.071742 7.053827 22 C 6.073851 9.959736 11.624699 6.958691 7.964598 23 C 6.764699 10.225750 11.204477 6.763508 8.011893 24 C 6.297188 9.316396 9.899009 5.607050 7.152063 25 C 4.981853 7.997042 8.962584 4.469169 6.128500 26 C 5.267918 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611307 1.354449 4.068829 3.688062 3.682873 32 H 8.006217 6.920110 6.824064 4.796505 3.125377 33 H 6.777328 3.413002 5.101441 4.320112 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746161 11.360711 6.574325 7.303615 38 H 6.770153 10.822071 12.673485 7.979725 8.812386 39 H 7.122453 9.755179 9.735939 5.795224 7.480196 40 H 4.926382 7.377048 7.952750 3.622187 5.632507 41 H 6.561039 4.513746 2.589579 2.251079 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150927 2.316398 6.159082 3.361913 2.072229 45 H 3.497179 3.845946 6.772779 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463573 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452109 6.445456 0.000000 9 N 9.194061 11.289197 7.632528 0.000000 10 C 1.321798 1.358184 5.749128 9.975045 0.000000 11 C 2.203554 1.322366 5.676356 11.356405 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298087 4.422531 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733515 15 C 5.743590 6.945539 3.172206 10.364954 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038064 8.044177 2.306733 7.760541 7.353777 18 C 5.252272 7.378216 1.378668 6.862484 6.559763 19 C 8.260711 10.412933 6.486681 1.163207 9.126227 20 C 5.642871 7.882507 2.462903 5.393135 6.868942 21 C 6.554742 8.806561 3.732658 4.832390 7.735566 22 C 7.280034 9.531830 4.877856 3.510297 8.354278 23 C 7.206583 9.422234 5.089873 2.592217 8.190273 24 C 6.384991 8.561703 4.252117 3.510859 7.372415 25 C 5.551872 7.754299 2.871213 4.833520 6.671748 26 C 4.023915 4.382674 4.427092 11.345554 4.659757 27 C 4.398077 4.502540 5.182016 11.509318 4.788078 28 C 5.483866 5.080343 6.531503 12.822274 5.635629 29 C 6.176471 5.530729 7.208145 13.915481 6.306679 30 C 5.916762 5.429109 6.690577 13.790394 6.209232 31 C 4.909447 4.874155 5.366030 12.572103 5.435022 32 H 2.101052 2.151162 6.370070 9.682554 1.081941 33 H 3.232416 2.149299 6.169745 12.299351 3.147101 34 H 3.261640 5.056509 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908174 8.932339 3.350784 7.717407 8.207320 37 H 6.921467 9.124508 4.073545 5.635895 8.124802 38 H 8.109801 10.340669 5.835957 3.493170 9.151534 39 H 6.645497 8.712854 4.891962 3.494528 7.514775 40 H 5.142448 7.241777 2.525467 5.647407 6.240650 41 H 4.189415 4.576451 4.923846 10.699614 4.596016 42 H 7.124383 6.257630 8.281162 14.916465 7.132408 43 H 6.713676 6.094999 7.452702 14.704881 6.976498 44 H 3.262706 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752447 46 H 5.647718 6.984984 2.990159 9.638254 6.683348 47 H 6.642694 7.932479 3.470413 10.546367 7.752711 48 H 6.086796 6.954802 4.179247 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789562 4.817748 3.915583 4.672554 18 C 6.680886 4.387789 4.270168 3.670775 4.346705 19 C 10.393929 8.972060 8.928114 8.919972 9.263386 20 C 7.399987 5.369006 5.282848 4.933551 5.478301 21 C 8.386628 6.411887 6.528378 6.146314 6.769076 22 C 9.268718 7.492010 7.594974 7.344614 7.885200 23 C 9.275046 7.683406 7.629075 7.543388 7.934277 24 C 8.392707 6.839685 6.597965 6.599050 6.872939 25 C 7.414254 5.641181 5.342742 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751896 3.587976 2.534604 3.622778 3.664327 28 C 4.416127 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874321 5.925274 34 H 4.413546 2.665743 1.923669 2.470586 3.066013 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747486 5.877041 4.951741 5.671676 37 H 8.625545 6.564919 6.820717 6.312899 7.046796 38 H 10.103845 8.352775 8.556531 8.275335 8.863584 39 H 8.645540 7.296850 6.939100 7.074748 7.214821 40 H 6.868800 5.155106 4.627091 4.613640 4.791242 41 H 4.046703 3.828658 2.726203 3.862672 3.817609 42 H 5.547963 6.138367 5.438428 6.176510 6.056794 43 H 5.013810 5.081043 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732847 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764668 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907453 9.546682 30 C 5.875430 8.224403 7.967953 12.731050 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955805 7.073275 8.927372 7.172772 33 H 5.731593 7.623520 7.225563 11.306786 8.092714 34 H 2.423631 4.173432 3.158319 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616715 43 H 6.521786 8.787394 8.671920 13.627367 9.876298 44 H 3.380031 5.139834 5.009018 9.885453 6.130865 45 H 2.556541 3.927158 3.540190 8.132906 4.485797 46 H 2.766994 4.796204 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435816 5.582033 48 H 3.436360 5.706859 5.403216 10.241554 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036478 9.077453 9.031273 7.922563 6.712388 27 C 8.698280 9.605502 9.359302 8.137004 7.052972 28 C 10.081531 10.988730 10.717730 9.473253 8.413846 29 C 10.846830 11.853706 11.708772 10.518604 9.377764 30 C 10.332354 11.439381 11.457456 10.361841 9.131773 31 C 8.978987 10.110013 10.189889 9.146948 7.885049 32 H 7.948451 8.400358 8.132907 7.369520 6.859038 33 H 9.105688 10.072792 10.137519 9.239046 8.180501 34 H 5.103341 5.998941 5.846432 4.729970 3.535821 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932191 4.252797 5.275705 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084641 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663089 7.389024 6.406317 42 H 11.923899 12.919674 12.745667 11.534794 10.415947 43 H 11.065117 12.224342 12.325167 11.275107 10.012324 44 H 7.095363 8.254096 8.567408 7.791193 6.554822 45 H 5.426151 6.526813 6.825768 6.107348 4.917485 46 H 6.440751 7.428330 7.307564 6.150640 4.920072 47 H 6.779486 7.936260 8.091763 7.127056 5.814710 48 H 7.831980 8.935015 8.935037 7.822234 6.540018 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627983 5.616685 6.436699 7.198457 7.208001 33 H 3.174156 3.707428 4.121302 4.109428 3.623702 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220647 37 H 8.340758 9.143977 10.514595 11.166466 10.527502 38 H 10.055776 10.629490 12.015082 12.850792 12.390357 39 H 8.144736 8.174152 9.455692 10.593224 10.578459 40 H 5.893494 6.117424 7.455300 8.467903 8.313840 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745624 3.996888 4.937641 4.995525 4.059895 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653433 4.731987 5.436512 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163173 0.000000 34 H 4.434974 5.040314 4.990437 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760481 8.544699 5.216189 5.207826 37 H 9.150415 8.403819 9.278499 5.631688 6.818149 38 H 11.044757 9.155411 10.910920 7.022425 8.942672 39 H 9.441222 7.423498 9.517794 5.019207 8.084084 40 H 7.126851 6.494737 7.597357 2.752230 5.630485 41 H 3.369651 5.280839 4.269610 3.172575 4.523807 42 H 3.390748 7.979713 4.876512 6.933496 6.066637 43 H 2.136503 7.996125 4.120422 6.556915 4.579108 44 H 2.813039 5.156231 2.674050 3.644859 2.556626 45 H 4.109387 4.602896 3.785355 2.558479 3.022901 46 H 4.246920 7.426668 6.270242 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749374 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312219 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302913 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804208 10.086098 7.324564 5.426007 42 H 11.096124 12.249517 13.922141 11.567804 9.485745 43 H 9.734638 11.177306 13.144229 11.543740 9.235796 44 H 6.030744 7.107318 9.061386 8.306308 6.113505 45 H 4.832543 5.528714 7.345101 6.678571 4.606655 46 H 5.807124 6.876370 8.453257 6.377333 4.041520 47 H 5.372219 6.965025 8.864983 7.545730 5.158391 48 H 6.703003 8.111956 9.924057 8.087244 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390634 6.054386 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824662 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695188128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.55D-15 for 2273. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2754 2737. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1332. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3111 759. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000055 0.000000723 0.000000280 2 9 0.000000279 0.000001111 0.000000668 3 9 -0.000000459 0.000000358 -0.000000109 4 8 -0.000000178 -0.000000019 -0.000000189 5 7 0.000000763 -0.000000089 0.000000201 6 7 0.000000785 -0.000000587 0.000000291 7 7 0.000000884 -0.000000481 0.000000262 8 7 -0.000000281 0.000000068 -0.000000077 9 7 -0.000000437 -0.000002042 -0.000001160 10 6 0.000000923 -0.000000897 0.000000288 11 6 0.000000928 -0.000000022 0.000000585 12 6 0.000000474 0.000000093 0.000000371 13 6 0.000000078 0.000000364 0.000000149 14 6 -0.000000196 0.000000651 0.000000188 15 6 -0.000000596 0.000000799 -0.000000015 16 6 -0.000000030 0.000000425 0.000000070 17 6 -0.000000004 0.000000265 0.000000104 18 6 -0.000000118 -0.000000066 -0.000000078 19 6 -0.000000300 -0.000001753 -0.000000916 20 6 -0.000000201 -0.000000480 -0.000000276 21 6 -0.000000024 -0.000000635 -0.000000366 22 6 -0.000000072 -0.000001050 -0.000000544 23 6 -0.000000383 -0.000001258 -0.000000750 24 6 -0.000000487 -0.000001128 -0.000000809 25 6 -0.000000399 -0.000000759 -0.000000527 26 6 -0.000000002 0.000000518 0.000000272 27 6 -0.000000216 0.000000354 0.000000018 28 6 -0.000000235 0.000000512 0.000000109 29 6 -0.000000113 0.000000923 0.000000324 30 6 0.000000093 0.000001099 0.000000492 31 6 0.000000148 0.000000899 0.000000487 32 1 0.000001030 -0.000001115 0.000000110 33 1 0.000000943 0.000000167 0.000000675 34 1 -0.000000165 -0.000000158 -0.000000135 35 1 -0.000000050 0.000000929 0.000000384 36 1 0.000000044 0.000000258 0.000000145 37 1 0.000000120 -0.000000443 -0.000000131 38 1 0.000000027 -0.000001174 -0.000000500 39 1 -0.000000614 -0.000001338 -0.000000938 40 1 -0.000000527 -0.000000604 -0.000000588 41 1 -0.000000316 0.000000052 -0.000000177 42 1 -0.000000145 0.000001040 0.000000375 43 1 0.000000199 0.000001384 0.000000732 44 1 0.000000635 0.000000471 0.000000557 45 1 0.000000523 0.000000065 0.000000373 46 1 -0.000000801 0.000000541 -0.000000245 47 1 -0.000000795 0.000001029 -0.000000014 48 1 -0.000000678 0.000001001 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000606 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 0.000000029 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= 2.82D-11 DEPred=-1.40D-11 R=-2.02D+00 Trust test=-2.02D+00 RLast= 8.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 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 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.40525863D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 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-0.00000 2.09545 A59 2.09359 -0.00000 0.00000 0.00000 0.00000 2.09359 A60 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A66 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 A73 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A74 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A75 2.06190 0.00000 0.00000 -0.00000 -0.00000 2.06190 A76 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A77 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11911 0.00000 0.00000 0.00000 0.00000 2.11911 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08132 A81 2.08307 0.00000 0.00000 0.00000 0.00000 2.08307 A82 2.05228 -0.00000 0.00000 -0.00000 -0.00000 2.05228 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14198 0.00000 0.00000 0.00000 0.00000 3.14198 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11675 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11245 -0.00000 0.00000 0.00000 0.00000 -3.11245 D5 1.28153 -0.00000 0.00000 0.00000 0.00000 1.28153 D6 -0.82131 0.00000 0.00000 0.00000 0.00000 -0.82131 D7 -2.92051 -0.00000 0.00000 0.00000 0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11642 -0.00000 0.00000 0.00000 0.00000 3.11642 D10 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D11 -3.13235 0.00000 0.00000 0.00000 0.00000 -3.13235 D12 -3.11433 0.00000 0.00000 -0.00000 -0.00000 -3.11433 D13 0.03879 -0.00000 0.00000 -0.00000 -0.00000 0.03879 D14 -1.55501 0.00000 0.00000 0.00001 0.00001 -1.55500 D15 2.58200 0.00000 0.00000 0.00001 0.00001 2.58201 D16 0.54350 0.00000 0.00000 0.00001 0.00001 0.54352 D17 1.55411 0.00000 0.00000 0.00001 0.00001 1.55413 D18 -0.59207 0.00000 0.00000 0.00001 0.00001 -0.59205 D19 -2.63056 0.00000 0.00000 0.00001 0.00001 -2.63055 D20 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00194 -0.00000 0.00000 -0.00000 -0.00000 0.00194 D25 3.13150 0.00000 0.00000 0.00000 0.00000 3.13150 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12396 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D30 0.92915 0.00000 0.00000 0.00001 0.00001 0.92916 D31 3.04369 0.00000 0.00000 0.00001 0.00001 3.04370 D32 -1.12534 0.00000 0.00000 0.00001 0.00001 -1.12533 D33 3.05757 -0.00000 0.00000 0.00001 0.00001 3.05758 D34 -1.11107 0.00000 0.00000 0.00001 0.00001 -1.11106 D35 1.00308 0.00000 0.00000 0.00001 0.00001 1.00309 D36 -1.13879 -0.00000 0.00000 0.00001 0.00001 -1.13878 D37 0.97575 0.00000 0.00000 0.00001 0.00001 0.97576 D38 3.08990 0.00000 0.00000 0.00001 0.00001 3.08991 D39 -1.05793 0.00000 0.00000 0.00000 0.00000 -1.05793 D40 1.07178 0.00000 0.00000 0.00000 0.00000 1.07178 D41 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D42 3.11586 0.00000 0.00000 0.00000 0.00000 3.11586 D43 -1.03762 0.00000 0.00000 0.00000 0.00000 -1.03762 D44 1.02644 -0.00000 0.00000 0.00000 0.00000 1.02645 D45 1.00841 -0.00000 0.00000 0.00000 0.00000 1.00841 D46 3.13812 0.00000 0.00000 0.00000 0.00000 3.13812 D47 -1.08101 -0.00000 0.00000 0.00000 0.00000 -1.08101 D48 -0.01089 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0.00000 0.00000 3.13969 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11695 0.00000 0.00000 0.00000 0.00000 -3.11695 D88 0.01525 0.00000 0.00000 0.00000 0.00000 0.01525 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D94 0.00358 0.00000 0.00000 -0.00000 -0.00000 0.00358 D95 -0.00368 0.00000 0.00000 -0.00000 -0.00000 -0.00368 D96 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13291 0.00000 0.00000 -0.00000 -0.00000 -3.13291 D99 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D100 0.00489 0.00000 0.00000 -0.00000 -0.00000 0.00489 D101 -3.12897 0.00000 0.00000 -0.00000 -0.00000 -3.12897 D102 0.01324 0.00000 0.00000 -0.00000 -0.00000 0.01324 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.933378D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979390 6.699118 2 9 0 -1.993586 10.817059 2.790058 3 9 0 2.391080 9.345645 -0.041699 4 8 0 1.083796 8.428311 4.480285 5 7 0 1.110954 11.214349 5.090828 6 7 0 2.125216 10.941052 5.939609 7 7 0 2.681778 12.650527 4.565855 8 7 0 -0.489283 7.380109 6.492278 9 7 0 3.766233 4.199925 11.972469 10 6 0 3.039713 11.827073 5.584908 11 6 0 1.460312 12.231184 4.281564 12 6 0 -0.109732 10.439016 5.114066 13 6 0 -0.053226 9.196319 4.182439 14 6 0 -1.352498 8.344419 4.379584 15 6 0 -1.369605 7.119274 3.455853 16 6 0 -1.475248 7.895612 5.810158 17 6 0 -2.183636 7.277656 8.054229 18 6 0 -0.864002 7.030442 7.772138 19 6 0 2.981162 4.681983 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110540 6.363055 10.063674 22 6 0 0.820057 5.787226 10.912891 23 6 0 2.016352 5.273841 10.389999 24 6 0 2.265935 5.345789 9.012363 25 6 0 1.325524 5.921025 8.171987 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188209 9.284996 1.974456 28 6 0 1.302799 9.709725 0.659452 29 6 0 0.338855 10.493382 0.044094 30 6 0 -0.779689 10.860659 0.785681 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997088 11.884013 6.085694 33 1 0 0.802712 12.631583 3.522668 34 1 0 0.898809 7.980883 5.329979 35 1 0 -2.210899 8.979280 4.143884 36 1 0 -2.733831 7.070000 8.960797 37 1 0 -1.020625 6.776491 10.485654 38 1 0 0.630891 5.739995 11.979864 39 1 0 3.190903 4.948760 8.607953 40 1 0 1.514033 5.969868 7.105427 41 1 0 1.960922 8.672307 2.421531 42 1 0 0.461934 10.806429 -0.986570 43 1 0 -1.566283 11.471868 0.357105 44 1 0 -0.941653 11.087916 4.835977 45 1 0 -0.251920 10.115137 6.146431 46 1 0 -0.489821 6.497031 3.635495 47 1 0 -2.264910 6.519239 3.637492 48 1 0 -1.371360 7.427247 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927238 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795710 0.000000 5 N 5.446907 3.884527 5.610135 2.852281 0.000000 6 N 5.938299 5.186480 6.196132 3.086754 1.350499 7 N 7.632939 5.326733 5.677703 4.515305 2.192189 8 N 2.556056 5.270861 7.406259 2.760692 4.384771 9 N 9.349247 12.699553 13.141907 9.011522 10.178882 10 C 7.218612 5.845119 6.183601 4.073989 2.083184 11 C 6.596201 4.019173 5.280461 3.826630 1.345701 12 C 4.088691 3.015433 5.833647 2.422627 1.446290 13 C 4.036800 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848502 15 C 3.715556 3.808706 5.597531 2.963480 5.059244 16 C 1.737249 4.233737 7.162075 2.932752 4.268477 17 C 1.714649 6.346258 9.526209 4.977268 5.927362 18 C 2.543235 6.358895 8.775636 4.072377 5.347425 19 C 8.188894 11.583014 12.242485 7.976889 9.179140 20 C 3.982879 7.642661 9.472171 4.749097 6.060094 21 C 4.699298 8.734386 10.829243 6.071734 7.053815 22 C 6.073852 9.959729 11.624693 6.958685 7.964590 23 C 6.764698 10.225750 11.204478 6.763509 8.011903 24 C 6.297186 9.316404 9.899017 5.607060 7.152091 25 C 4.981851 7.997049 8.962593 4.469181 6.128529 26 C 5.267916 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035932 4.683780 29 C 7.843983 3.617370 2.352932 4.949672 5.156108 30 C 6.931674 2.343710 3.610207 4.799895 4.715286 31 C 5.611304 1.354449 4.068829 3.688062 3.682867 32 H 8.006222 6.920100 6.824040 4.796507 3.125377 33 H 6.777311 3.412990 5.101472 4.320132 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249231 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257164 10.606046 6.041049 6.850888 37 H 4.423487 8.746144 11.360698 6.574310 7.303586 38 H 6.770154 10.822060 12.673475 7.979715 8.812368 39 H 7.122451 9.755191 9.735954 5.795241 7.480238 40 H 4.926379 7.377062 7.952766 3.622211 5.632554 41 H 6.561039 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994052 6.125552 43 H 7.374026 2.555508 4.510054 5.769469 5.444451 44 H 4.150912 2.316400 6.159086 3.361913 2.072228 45 H 3.497175 3.845950 6.772778 2.721316 2.044502 46 H 4.208565 4.651743 5.471375 2.630549 5.189756 47 H 3.463580 4.388965 6.572919 3.945718 5.962609 48 H 4.611340 3.467618 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452120 6.445467 0.000000 9 N 9.194081 11.289227 7.632528 0.000000 10 C 1.321798 1.358184 5.749141 9.975076 0.000000 11 C 2.203554 1.322365 5.676364 11.356426 2.087228 12 C 2.434862 3.603310 3.376454 10.049231 3.473816 13 C 3.298083 4.422534 2.970542 10.011833 4.295819 14 C 4.612015 5.903614 2.477601 10.051375 5.733516 15 C 5.743588 6.945543 3.172203 10.364950 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038071 8.044175 2.306734 7.760540 7.353783 18 C 5.252282 7.378223 1.378668 6.862484 6.559774 19 C 8.260731 10.412961 6.486680 1.163207 9.126257 20 C 5.642884 7.882520 2.462903 5.393134 6.868960 21 C 6.554737 8.806553 3.732655 4.832391 7.735563 22 C 7.280034 9.531829 4.877854 3.510297 8.354281 23 C 7.206601 9.422258 5.089872 2.592218 8.190300 24 C 6.385028 8.561749 4.252118 3.510859 7.372463 25 C 5.551909 7.754342 2.871215 4.833520 6.671793 26 C 4.023904 4.382673 4.427093 11.345555 4.659748 27 C 4.398061 4.502544 5.182016 11.509319 4.788067 28 C 5.483848 5.080343 6.531503 12.822276 5.635614 29 C 6.176454 5.530722 7.208145 13.915483 6.306662 30 C 5.916748 5.429097 6.690576 13.790396 6.209216 31 C 4.909437 4.874146 5.366030 12.572105 5.435010 32 H 2.101052 2.151162 6.370086 9.682594 1.081941 33 H 3.232416 2.149299 6.169750 12.299368 3.147101 34 H 3.261644 5.056525 1.907529 8.163359 4.409266 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908181 8.932336 3.350784 7.717404 8.207325 37 H 6.921446 9.124479 4.073541 5.635896 8.124779 38 H 8.109790 10.340654 5.835955 3.493170 9.151525 39 H 6.645548 8.712921 4.891964 3.494528 7.514842 40 H 5.142504 7.241841 2.525471 5.647407 6.240715 41 H 4.189400 4.576461 4.923847 10.699616 4.596008 42 H 7.124365 6.257621 8.281162 14.916467 7.132389 43 H 6.713664 6.094984 7.452701 14.704882 6.976481 44 H 3.262708 3.955246 4.086050 10.978986 4.118073 45 H 2.525013 4.187244 2.767008 9.223774 3.752450 46 H 5.647715 6.984993 2.990157 9.638248 6.683350 47 H 6.642694 7.932483 3.470411 10.546362 7.752713 48 H 6.086790 6.954804 4.179245 11.326961 6.993730 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901004 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969526 2.522589 1.504339 2.481252 17 C 7.214485 4.789555 4.817746 3.915583 4.672557 18 C 6.680888 4.387784 4.270167 3.670775 4.346705 19 C 10.393948 8.972061 8.928115 8.919971 9.263382 20 C 7.399994 5.369003 5.282847 4.933550 5.478300 21 C 8.386615 6.411870 6.528369 6.146311 6.769077 22 C 9.268711 7.491997 7.594966 7.344612 7.885200 23 C 9.275062 7.683406 7.629075 7.543387 7.934274 24 C 8.392743 6.839698 6.597973 6.599051 6.872932 25 C 7.414288 5.641195 5.342752 5.237076 5.562503 26 C 3.319163 2.518453 1.525002 2.538019 2.997949 27 C 3.751908 3.587975 2.534604 3.622778 3.664328 28 C 4.416136 4.729767 3.809702 4.770121 4.655324 29 C 4.715270 5.090069 4.354538 5.125933 5.093480 30 C 4.372315 4.400176 3.851719 4.424445 4.634197 31 C 3.676386 3.114031 2.564716 3.127938 3.614973 32 H 3.132196 4.460723 5.220261 6.637591 7.643310 33 H 1.081055 2.858750 3.601245 4.874322 5.925283 34 H 4.413560 2.665744 1.923670 2.470586 3.066011 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131659 5.747479 5.877039 4.951741 5.671680 37 H 8.625512 6.564889 6.820700 6.312894 7.046800 38 H 10.103826 8.352754 8.556520 8.275332 8.863586 39 H 8.645593 7.296873 6.939115 7.074751 7.214811 40 H 6.868854 5.155135 4.627110 4.613644 4.791230 41 H 4.046720 3.828658 2.726203 3.862673 3.817610 42 H 5.547965 6.138368 5.438428 6.176509 6.056795 43 H 5.013802 5.081043 4.701132 5.099704 5.346587 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178950 46 H 6.091054 4.227280 2.788534 2.170420 1.092464 47 H 6.849702 4.710597 3.515007 2.171285 1.092981 48 H 5.882897 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327709 5.206822 4.270279 1.429010 2.800917 24 C 5.545463 4.944574 3.764667 2.452433 2.425319 25 C 4.161917 3.764109 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756189 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546681 30 C 5.875430 8.224401 7.967952 12.731051 9.097489 31 C 4.534315 6.862765 6.616150 11.491817 7.770046 32 H 6.777147 7.955816 7.073291 8.927409 7.172795 33 H 5.731591 7.623507 7.225560 11.306801 8.092717 34 H 2.423632 4.173432 3.158320 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829014 2.741457 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187452 5.883540 4.634031 2.675956 3.408612 40 H 3.784443 4.035256 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753094 6.897771 42 H 7.643366 10.059191 9.629702 13.924448 10.616715 43 H 6.521784 8.787392 8.671919 13.627368 9.876297 44 H 3.380024 5.139821 5.009009 9.885451 6.130858 45 H 2.556541 3.927152 3.540186 8.132905 4.485792 46 H 2.766994 4.796207 4.187644 8.573817 5.083992 47 H 2.690436 4.482117 4.395358 9.435812 5.582032 48 H 3.436360 5.706862 5.403215 10.241550 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036470 9.077446 9.031274 7.922571 6.712397 27 C 8.698272 9.605496 9.359303 8.137013 7.052982 28 C 10.081524 10.988723 10.717731 9.473261 8.413854 29 C 10.846822 11.853700 11.708772 10.518612 9.377772 30 C 10.332345 11.439374 11.457456 10.361848 9.131781 31 C 8.978978 10.110006 10.189889 9.146956 7.885057 32 H 7.948454 8.400367 8.132941 7.369576 6.859089 33 H 9.105671 10.072781 10.137530 9.239078 8.180531 34 H 5.103334 5.998936 5.846433 4.729979 3.535832 35 H 6.804414 8.074364 8.403206 7.546283 6.171290 36 H 2.932194 4.252799 5.275703 5.288972 4.291938 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247785 9.040379 8.663090 7.389034 6.406327 42 H 11.923892 12.919667 12.745668 11.534802 10.415955 43 H 11.065109 12.224335 12.325168 11.275115 10.012331 44 H 7.095342 8.254079 8.567405 7.791203 6.554832 45 H 5.426132 6.526797 6.825765 6.107359 4.917498 46 H 6.440752 7.428330 7.307559 6.150631 4.920063 47 H 6.779493 7.936264 8.091759 7.127045 5.814699 48 H 7.831981 8.935014 8.935033 7.822227 6.540012 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627971 5.616669 6.436678 7.198434 7.207981 33 H 3.174171 3.707454 4.121328 4.109446 3.623709 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600774 10.033371 9.220645 37 H 8.340742 9.143962 10.514581 11.166451 10.527486 38 H 10.055765 10.629480 12.015072 12.850781 12.390346 39 H 8.144751 8.174168 9.455707 10.593238 10.578473 40 H 5.893512 6.117442 7.455316 8.467919 8.313855 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996891 4.937644 4.995529 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324187 3.653435 4.731990 5.436514 5.219839 47 H 4.007345 4.726429 5.637063 5.957006 5.402466 48 H 2.666408 3.192195 3.926364 4.232195 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472042 0.000000 33 H 3.117169 4.163172 0.000000 34 H 4.434974 5.040323 4.990453 0.000000 35 H 2.835357 7.123707 4.775676 3.474753 0.000000 36 H 7.860922 8.760492 8.544683 5.216189 5.207827 37 H 9.150399 8.403801 9.278461 5.631676 6.818143 38 H 11.044746 9.155407 10.910897 7.022416 8.942668 39 H 9.441236 7.423574 9.517844 5.019221 8.084088 40 H 7.126866 6.494808 7.597407 2.752253 5.630490 41 H 3.369651 5.280825 4.269640 3.172574 4.523807 42 H 3.390748 7.979688 4.876530 6.933496 6.066636 43 H 2.136503 7.996105 4.120421 6.556915 4.579107 44 H 2.813042 5.156232 2.674041 3.644859 2.556623 45 H 4.109389 4.602900 3.785351 2.558478 3.022906 46 H 4.246922 7.426669 6.270256 2.646014 3.063027 47 H 4.426128 8.601577 6.839901 3.874279 2.512201 48 H 3.062287 7.887488 5.749384 3.741838 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312230 0.000000 38 H 4.712222 2.456521 0.000000 39 H 6.302907 4.960175 4.306913 0.000000 40 H 4.764140 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804194 10.086088 7.324581 5.426027 42 H 11.096123 12.249502 13.922130 11.567819 9.485760 43 H 9.734635 11.177290 13.144218 11.543754 9.235810 44 H 6.030730 7.107284 9.061362 8.306327 6.113527 45 H 4.832536 5.528682 7.345078 6.678591 4.606682 46 H 5.807127 6.876375 8.453260 6.377321 4.041505 47 H 5.372225 6.965038 8.864991 7.545713 5.158371 48 H 6.703007 8.111958 9.924058 8.087235 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538487 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494521 6.390637 6.054388 4.766712 4.410452 47 H 4.896113 6.870053 5.981434 4.905119 4.824665 48 H 3.557314 5.128276 4.538818 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693275939 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000013 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3298 3015. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000007 0.000000715 0.000000318 2 9 0.000000339 0.000001092 0.000000674 3 9 -0.000000429 0.000000344 -0.000000116 4 8 -0.000000138 -0.000000064 -0.000000041 5 7 0.000000713 -0.000000174 0.000000452 6 7 0.000000679 -0.000000531 0.000000086 7 7 0.000001132 -0.000000449 0.000000405 8 7 -0.000000188 0.000000048 -0.000000056 9 7 -0.000000445 -0.000002029 -0.000001172 10 6 0.000000931 -0.000000807 0.000000292 11 6 0.000000845 -0.000000235 0.000000455 12 6 0.000000514 0.000000234 0.000000389 13 6 0.000000016 0.000000311 0.000000161 14 6 -0.000000170 0.000000668 0.000000160 15 6 -0.000000654 0.000000815 -0.000000041 16 6 -0.000000133 0.000000441 0.000000159 17 6 -0.000000020 0.000000247 0.000000114 18 6 -0.000000107 -0.000000038 -0.000000171 19 6 -0.000000185 -0.000001826 -0.000000796 20 6 -0.000000201 -0.000000483 -0.000000348 21 6 -0.000000060 -0.000000653 -0.000000331 22 6 -0.000000252 -0.000000999 -0.000000461 23 6 -0.000000343 -0.000001268 -0.000000821 24 6 -0.000000422 -0.000001117 -0.000000896 25 6 -0.000000442 -0.000000688 -0.000000568 26 6 -0.000000039 0.000000539 0.000000189 27 6 -0.000000217 0.000000346 0.000000029 28 6 -0.000000257 0.000000541 0.000000068 29 6 -0.000000110 0.000000902 0.000000326 30 6 0.000000073 0.000001096 0.000000548 31 6 0.000000124 0.000000899 0.000000467 32 1 0.000001018 -0.000001117 0.000000120 33 1 0.000000905 0.000000210 0.000000599 34 1 -0.000000168 -0.000000117 -0.000000179 35 1 -0.000000026 0.000000935 0.000000385 36 1 0.000000002 0.000000276 0.000000118 37 1 0.000000130 -0.000000497 -0.000000124 38 1 0.000000017 -0.000001202 -0.000000481 39 1 -0.000000583 -0.000001317 -0.000000939 40 1 -0.000000493 -0.000000597 -0.000000547 41 1 -0.000000335 0.000000060 -0.000000176 42 1 -0.000000147 0.000001050 0.000000362 43 1 0.000000205 0.000001390 0.000000722 44 1 0.000000638 0.000000460 0.000000599 45 1 0.000000528 0.000000038 0.000000307 46 1 -0.000000784 0.000000536 -0.000000236 47 1 -0.000000777 0.000001033 -0.000000022 48 1 -0.000000678 0.000000981 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002029 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000038 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= 2.68D-11 DEPred=-5.93D-12 R=-4.52D+00 Trust test=-4.52D+00 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 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 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-2.88978853D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235425D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85603 A3 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 -0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15706 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 -0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.257573D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979385 6.699119 2 9 0 -1.993587 10.817065 2.790059 3 9 0 2.391068 9.345634 -0.041706 4 8 0 1.083792 8.428313 4.480284 5 7 0 1.110963 11.214344 5.090829 6 7 0 2.125212 10.941049 5.939626 7 7 0 2.681808 12.650497 4.565853 8 7 0 -0.489285 7.380117 6.492280 9 7 0 3.766242 4.199942 11.972470 10 6 0 3.039722 11.827054 5.584923 11 6 0 1.460341 12.231162 4.281553 12 6 0 -0.109730 10.439022 5.114063 13 6 0 -0.053229 9.196322 4.182438 14 6 0 -1.352503 8.344425 4.379587 15 6 0 -1.369616 7.119281 3.455855 16 6 0 -1.475251 7.895617 5.810160 17 6 0 -2.183640 7.277649 8.054228 18 6 0 -0.864004 7.030442 7.772139 19 6 0 2.981169 4.681997 11.262305 20 6 0 0.123672 6.433773 8.681940 21 6 0 -0.110559 6.363018 10.063669 22 6 0 0.820041 5.787193 10.912886 23 6 0 2.016357 5.273851 10.389999 24 6 0 2.265958 5.345838 9.012369 25 6 0 1.325544 5.921069 8.171993 26 6 0 0.071670 9.646019 2.730610 27 6 0 1.188201 9.284992 1.974451 28 6 0 1.302790 9.709719 0.659447 29 6 0 0.338846 10.493378 0.044090 30 6 0 -0.779694 10.860659 0.785679 31 6 0 -0.892157 10.436135 2.099932 32 1 0 3.997092 11.883992 6.085720 33 1 0 0.802756 12.631556 3.522642 34 1 0 0.898805 7.980888 5.329980 35 1 0 -2.210903 8.979290 4.143890 36 1 0 -2.733836 7.069990 8.960795 37 1 0 -1.020661 6.776418 10.485647 38 1 0 0.630860 5.739930 11.979855 39 1 0 3.190942 4.948842 8.607963 40 1 0 1.514067 5.969942 7.105437 41 1 0 1.960914 8.672301 2.421526 42 1 0 0.461925 10.806423 -0.986575 43 1 0 -1.566287 11.471870 0.357104 44 1 0 -0.941645 11.087927 4.835970 45 1 0 -0.251924 10.115145 6.146427 46 1 0 -0.489833 6.497036 3.635494 47 1 0 -2.264922 6.519248 3.637497 48 1 0 -1.371374 7.427254 2.407453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927245 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639108 4.246559 4.795711 0.000000 5 N 5.446916 3.884534 5.610139 2.852275 0.000000 6 N 5.938297 5.186487 6.196156 3.086758 1.350499 7 N 7.632949 5.326748 5.677697 4.515287 2.192189 8 N 2.556056 5.270862 7.406259 2.760691 4.384764 9 N 9.349248 12.699552 13.141906 9.011521 10.178867 10 C 7.218614 5.845130 6.183620 4.073983 2.083184 11 C 6.596217 4.019185 5.280444 3.826610 1.345701 12 C 4.088703 3.015432 5.833647 2.422627 1.446290 13 C 4.036804 2.886263 4.882651 1.404054 2.500585 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715549 3.808704 5.597529 2.963482 5.059244 16 C 1.737248 4.233738 7.162074 2.932752 4.268475 17 C 1.714648 6.346263 9.526209 4.977269 5.927369 18 C 2.543235 6.358898 8.775636 4.072378 5.347424 19 C 8.188896 11.583014 12.242484 7.976887 9.179126 20 C 3.982879 7.642663 9.472170 4.749098 6.060089 21 C 4.699297 8.734400 10.829254 6.071747 7.053838 22 C 6.073851 9.959740 11.624703 6.958695 7.964606 23 C 6.764700 10.225750 11.204477 6.763508 8.011892 24 C 6.297188 9.316393 9.899004 5.607045 7.152052 25 C 4.981853 7.997038 8.962580 4.469164 6.128489 26 C 5.267919 2.374904 3.627062 2.359780 3.018345 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595379 4.078214 1.344813 4.035933 4.683785 29 C 7.843985 3.617370 2.352932 4.949672 5.156115 30 C 6.931677 2.343710 3.610208 4.799896 4.715293 31 C 5.611309 1.354449 4.068829 3.688062 3.682874 32 H 8.006219 6.920112 6.824070 4.796505 3.125377 33 H 6.777334 3.413003 5.101431 4.320106 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249222 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257170 10.606046 6.041051 6.850896 37 H 4.423485 8.746169 11.360718 6.574333 7.303633 38 H 6.770152 10.822078 12.673491 7.979732 8.812400 39 H 7.122454 9.755172 9.735931 5.795216 7.480178 40 H 4.926384 7.377041 7.952741 3.622175 5.632486 41 H 6.561039 4.513746 2.589579 2.251080 3.782800 42 H 8.877449 4.504732 2.597744 5.994053 6.125560 43 H 7.374030 2.555509 4.510054 5.769469 5.444459 44 H 4.150933 2.316398 6.159082 3.361913 2.072229 45 H 3.497184 3.845945 6.772780 2.721318 2.044502 46 H 4.208558 4.651740 5.471371 2.630551 5.189754 47 H 3.463568 4.388964 6.572917 3.945720 5.962608 48 H 4.611334 3.467615 4.882062 3.365500 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452107 6.445453 0.000000 9 N 9.194058 11.289192 7.632529 0.000000 10 C 1.321798 1.358184 5.749126 9.975040 0.000000 11 C 2.203554 1.322366 5.676354 11.356402 2.087228 12 C 2.434862 3.603310 3.376455 10.049230 3.473816 13 C 3.298088 4.422529 2.970542 10.011832 4.295820 14 C 4.612014 5.903611 2.477602 10.051377 5.733514 15 C 5.743591 6.945537 3.172207 10.364956 6.792519 16 C 4.717493 6.437260 1.305051 8.894117 5.990986 17 C 6.038066 8.044181 2.306733 7.760541 7.353779 18 C 5.252272 7.378216 1.378668 6.862485 6.559762 19 C 8.260709 10.412929 6.486681 1.163207 9.126223 20 C 5.642870 7.882506 2.462903 5.393135 6.868941 21 C 6.554752 8.806572 3.732659 4.832391 7.735576 22 C 7.280043 9.531839 4.877857 3.510297 8.354287 23 C 7.206581 9.422230 5.089873 2.592218 8.190270 24 C 6.384978 8.561687 4.252116 3.510859 7.372399 25 C 5.551858 7.754283 2.871211 4.833520 6.671731 26 C 4.023918 4.382673 4.427092 11.345554 4.659759 27 C 4.398081 4.502538 5.182016 11.509318 4.788081 28 C 5.483871 5.080342 6.531502 12.822275 5.635633 29 C 6.176475 5.530729 7.208145 13.915482 6.306683 30 C 5.916765 5.429110 6.690577 13.790395 6.209236 31 C 4.909450 4.874155 5.366030 12.572104 5.435025 32 H 2.101052 2.151162 6.370068 9.682548 1.081941 33 H 3.232416 2.149299 6.169744 12.299348 3.147101 34 H 3.261640 5.056505 1.907528 8.163359 4.409254 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908177 8.932345 3.350784 7.717408 8.207323 37 H 6.921486 9.124530 4.073547 5.635895 8.124822 38 H 8.109815 10.340685 5.835959 3.493171 9.151550 39 H 6.645475 8.712827 4.891960 3.494529 7.514748 40 H 5.142423 7.241749 2.525465 5.647407 6.240621 41 H 4.189419 4.576447 4.923846 10.699614 4.596018 42 H 7.124387 6.257630 8.281162 14.916466 7.132412 43 H 6.713679 6.095001 7.452702 14.704881 6.976501 44 H 3.262705 3.955250 4.086056 10.978988 4.118073 45 H 2.525007 4.187244 2.767008 9.223777 3.752447 46 H 5.647719 6.984981 2.990161 9.638257 6.683348 47 H 6.642695 7.932478 3.470414 10.546369 7.752711 48 H 6.086798 6.954800 4.179249 11.326968 6.993735 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392782 1.554162 0.000000 14 C 4.798794 2.543870 1.566112 0.000000 15 C 5.900996 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214496 4.789566 4.817749 3.915583 4.672552 18 C 6.680887 4.387791 4.270169 3.670776 4.346704 19 C 10.393927 8.972061 8.928114 8.919973 9.263387 20 C 7.399987 5.369007 5.282848 4.933551 5.478302 21 C 8.386639 6.411896 6.528383 6.146316 6.769074 22 C 9.268727 7.492018 7.594978 7.344616 7.885199 23 C 9.275044 7.683407 7.629075 7.543388 7.934279 24 C 8.392694 6.839678 6.597961 6.599049 6.872942 25 C 7.414240 5.641174 5.342738 5.237073 5.562513 26 C 3.319155 2.518453 1.525002 2.538018 2.997947 27 C 3.751892 3.587976 2.534604 3.622778 3.664326 28 C 4.416123 4.729767 3.809702 4.770120 4.655322 29 C 4.715266 5.090069 4.354538 5.125933 5.093478 30 C 4.372319 4.400175 3.851719 4.424445 4.634194 31 C 3.676389 3.114031 2.564716 3.127938 3.614971 32 H 3.132196 4.460722 5.220264 6.637589 7.643312 33 H 1.081055 2.858751 3.601232 4.874319 5.925271 34 H 4.413541 2.665743 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131674 5.747491 5.877043 4.951740 5.671674 37 H 8.625565 6.564935 6.820726 6.312902 7.046793 38 H 10.103860 8.352786 8.556538 8.275337 8.863582 39 H 8.645518 7.296838 6.939093 7.074747 7.214826 40 H 6.868776 5.155091 4.627080 4.613638 4.791248 41 H 4.046698 3.828658 2.726203 3.862672 3.817609 42 H 5.547962 6.138367 5.438428 6.176509 6.056793 43 H 5.013811 5.081042 4.701132 5.099704 5.346584 44 H 2.717334 1.091099 2.189647 2.811386 4.223509 45 H 3.299566 1.091280 2.177376 2.732846 4.178949 46 H 6.091040 4.227280 2.788534 2.170420 1.092464 47 H 6.849697 4.710597 3.515007 2.171285 1.092981 48 H 5.882890 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699282 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028543 2.502848 3.717706 1.403228 22 C 5.979266 4.406300 3.774383 2.452352 2.424895 23 C 6.327709 5.206823 4.270279 1.429011 2.800918 24 C 5.545462 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764113 2.486908 3.718390 1.402643 26 C 3.865294 6.247920 5.756191 10.290604 6.763102 27 C 4.872063 7.236188 6.550398 10.519816 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992561 8.553450 12.907454 9.546682 30 C 5.875431 8.224404 7.967954 12.731051 9.097490 31 C 4.534316 6.862769 6.616152 11.491817 7.770048 32 H 6.777138 7.955807 7.073274 8.927367 7.172770 33 H 5.731594 7.623526 7.225565 11.306784 8.092714 34 H 2.423631 4.173433 3.158320 7.100099 3.772271 35 H 2.119431 4.264630 4.333167 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607628 2.940729 37 H 4.829020 2.741450 2.729871 4.583060 2.163392 38 H 6.866427 5.069175 4.648109 2.675454 3.408065 39 H 6.187450 5.883545 4.634032 2.675957 3.408612 40 H 3.784440 4.035262 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924448 10.616716 43 H 6.521786 8.787396 8.671921 13.627368 9.876298 44 H 3.380033 5.139840 5.009022 9.885454 6.130868 45 H 2.556542 3.927163 3.540193 8.132908 4.485799 46 H 2.766994 4.796202 4.187644 8.573825 5.083995 47 H 2.690435 4.482108 4.395356 9.435818 5.582033 48 H 3.436360 5.706857 5.403216 10.241556 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036483 9.077457 9.031274 7.922559 6.712384 27 C 8.698285 9.605506 9.359302 8.137000 7.052968 28 C 10.081536 10.988733 10.717731 9.473249 8.413841 29 C 10.846834 11.853710 11.708772 10.518600 9.377760 30 C 10.332358 11.439385 11.457456 10.361837 9.131769 31 C 8.978992 10.110017 10.189890 9.146944 7.885045 32 H 7.948461 8.400366 8.132903 7.369502 6.859020 33 H 9.105699 10.072801 10.137517 9.239034 8.180489 34 H 5.103346 5.998945 5.846432 4.729966 3.535816 35 H 6.804419 8.074367 8.403207 7.546279 6.171287 36 H 2.932188 4.252795 5.275706 5.288979 4.291945 37 H 1.085012 2.132904 3.389739 3.875431 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247796 9.040389 8.663089 7.389020 6.406312 42 H 11.923904 12.919678 12.745668 11.534790 10.415943 43 H 11.065122 12.224346 12.325168 11.275104 10.012320 44 H 7.095373 8.254104 8.567409 7.791188 6.554816 45 H 5.426161 6.526822 6.825769 6.107342 4.917478 46 H 6.440749 7.428330 7.307565 6.150644 4.920076 47 H 6.779482 7.936257 8.091764 7.127061 5.814715 48 H 7.831979 8.935015 8.935038 7.822237 6.540021 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627986 5.616689 6.436705 7.198462 7.208005 33 H 3.174151 3.707419 4.121293 4.109421 3.623699 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302190 8.312497 9.600775 10.033373 9.220649 37 H 8.340766 9.143985 10.514603 11.166474 10.527510 38 H 10.055782 10.629497 12.015089 12.850799 12.390364 39 H 8.144729 8.174145 9.455684 10.593217 10.578453 40 H 5.893485 6.117414 7.455290 8.467895 8.313832 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995524 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324184 3.653431 4.731985 5.436510 5.219835 47 H 4.007344 4.726428 5.637061 5.957004 5.402464 48 H 2.666407 3.192195 3.926363 4.232193 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472059 0.000000 33 H 3.117163 4.163172 0.000000 34 H 4.434974 5.040312 4.990432 0.000000 35 H 2.835358 7.123707 4.775682 3.474752 0.000000 36 H 7.860926 8.760483 8.544706 5.216190 5.207826 37 H 9.150424 8.403839 9.278519 5.631696 6.818152 38 H 11.044764 9.155427 10.910935 7.022431 8.942674 39 H 9.441215 7.423469 9.517774 5.019200 8.084082 40 H 7.126842 6.494708 7.597334 2.752217 5.630483 41 H 3.369651 5.280843 4.269601 3.172575 4.523807 42 H 3.390748 7.979719 4.876506 6.933496 6.066637 43 H 2.136503 7.996129 4.120421 6.556915 4.579108 44 H 2.813039 5.156231 2.674052 3.644859 2.556627 45 H 4.109387 4.602895 3.785357 2.558479 3.022899 46 H 4.246919 7.426668 6.270236 2.646019 3.063027 47 H 4.426127 8.601575 6.839894 3.874282 2.512202 48 H 3.062284 7.887496 5.749369 3.741843 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312213 0.000000 38 H 4.712215 2.456519 0.000000 39 H 6.302916 4.960174 4.306913 0.000000 40 H 4.764152 4.301287 4.959124 2.472274 0.000000 41 H 8.207930 8.804215 10.086105 7.324556 5.425997 42 H 11.096124 12.249525 13.922148 11.567797 9.485737 43 H 9.734639 11.177314 13.144236 11.543734 9.235789 44 H 6.030750 7.107334 9.061399 8.306297 6.113492 45 H 4.832548 5.528732 7.345113 6.678560 4.606640 46 H 5.807121 6.876368 8.453256 6.377339 4.041528 47 H 5.372215 6.965018 8.864978 7.545737 5.158401 48 H 6.703001 8.111954 9.924056 8.087248 5.702682 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538483 0.000000 45 H 4.566546 7.201886 6.089706 1.771813 0.000000 46 H 3.494518 6.390632 6.054384 4.766714 4.410454 47 H 4.896112 6.870051 5.981432 4.905123 4.824662 48 H 3.557314 5.128274 4.538815 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1694956119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000020 -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 616. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2595 459. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3643 726. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000036 0.000000710 0.000000302 2 9 0.000000276 0.000001110 0.000000673 3 9 -0.000000459 0.000000359 -0.000000107 4 8 -0.000000156 -0.000000027 -0.000000190 5 7 0.000000648 -0.000000205 0.000000247 6 7 0.000000818 -0.000000579 0.000000287 7 7 0.000000980 -0.000000566 0.000000417 8 7 -0.000000260 0.000000089 -0.000000158 9 7 -0.000000440 -0.000002038 -0.000001162 10 6 0.000000934 -0.000000763 0.000000161 11 6 0.000000988 0.000000032 0.000000571 12 6 0.000000461 0.000000105 0.000000370 13 6 0.000000059 0.000000354 0.000000156 14 6 -0.000000199 0.000000662 0.000000200 15 6 -0.000000599 0.000000795 -0.000000012 16 6 -0.000000010 0.000000410 0.000000077 17 6 -0.000000071 0.000000277 0.000000105 18 6 -0.000000168 -0.000000047 -0.000000080 19 6 -0.000000406 -0.000001692 -0.000001011 20 6 -0.000000176 -0.000000494 -0.000000247 21 6 -0.000000030 -0.000000641 -0.000000323 22 6 0.000000025 -0.000001096 -0.000000566 23 6 -0.000000359 -0.000001273 -0.000000727 24 6 -0.000000481 -0.000001147 -0.000000699 25 6 -0.000000359 -0.000000775 -0.000000541 26 6 -0.000000016 0.000000530 0.000000266 27 6 -0.000000202 0.000000352 0.000000006 28 6 -0.000000236 0.000000514 0.000000108 29 6 -0.000000119 0.000000925 0.000000333 30 6 0.000000106 0.000001094 0.000000484 31 6 0.000000146 0.000000901 0.000000483 32 1 0.000000992 -0.000001131 0.000000101 33 1 0.000000891 0.000000182 0.000000635 34 1 -0.000000168 -0.000000161 -0.000000130 35 1 -0.000000047 0.000000929 0.000000382 36 1 0.000000055 0.000000261 0.000000140 37 1 0.000000119 -0.000000433 -0.000000133 38 1 0.000000028 -0.000001164 -0.000000512 39 1 -0.000000631 -0.000001337 -0.000000939 40 1 -0.000000534 -0.000000605 -0.000000600 41 1 -0.000000314 0.000000051 -0.000000174 42 1 -0.000000145 0.000001040 0.000000376 43 1 0.000000198 0.000001383 0.000000735 44 1 0.000000636 0.000000474 0.000000550 45 1 0.000000529 0.000000063 0.000000375 46 1 -0.000000799 0.000000539 -0.000000245 47 1 -0.000000792 0.000001031 -0.000000015 48 1 -0.000000677 0.000001003 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002038 RMS 0.000000606 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 0.000000033 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= -1.36D-12 DEPred=-1.26D-11 R= 1.08D-01 Trust test= 1.08D-01 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 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 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-2.23715383D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 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2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85603 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.887168D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965471 7.979388 6.699118 2 9 0 -1.993586 10.817060 2.790059 3 9 0 2.391078 9.345644 -0.041700 4 8 0 1.083795 8.428311 4.480285 5 7 0 1.110955 11.214348 5.090828 6 7 0 2.125217 10.941051 5.939610 7 7 0 2.681782 12.650524 4.565855 8 7 0 -0.489284 7.380110 6.492278 9 7 0 3.766234 4.199928 11.972470 10 6 0 3.039715 11.827069 5.584909 11 6 0 1.460315 12.231181 4.281564 12 6 0 -0.109731 10.439017 5.114066 13 6 0 -0.053227 9.196319 4.182439 14 6 0 -1.352499 8.344419 4.379584 15 6 0 -1.369607 7.119275 3.455853 16 6 0 -1.475248 7.895612 5.810158 17 6 0 -2.183637 7.277654 8.054228 18 6 0 -0.864003 7.030442 7.772138 19 6 0 2.981163 4.681986 11.262305 20 6 0 0.123673 6.433771 8.681939 21 6 0 -0.110543 6.363050 10.063673 22 6 0 0.820055 5.787223 10.912890 23 6 0 2.016353 5.273843 10.389999 24 6 0 2.265938 5.345796 9.012363 25 6 0 1.325527 5.921030 8.171987 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188208 9.284995 1.974455 28 6 0 1.302798 9.709724 0.659452 29 6 0 0.338854 10.493382 0.044094 30 6 0 -0.779689 10.860659 0.785681 31 6 0 -0.892153 10.436134 2.099933 32 1 0 3.997090 11.884009 6.085696 33 1 0 0.802717 12.631581 3.522667 34 1 0 0.898809 7.980883 5.329979 35 1 0 -2.210900 8.979282 4.143885 36 1 0 -2.733832 7.069997 8.960796 37 1 0 -1.020630 6.776482 10.485653 38 1 0 0.630887 5.739987 11.979863 39 1 0 3.190909 4.948771 8.607955 40 1 0 1.514037 5.969878 7.105428 41 1 0 1.960921 8.672306 2.421530 42 1 0 0.461933 10.806428 -0.986570 43 1 0 -1.566283 11.471868 0.357106 44 1 0 -0.941652 11.087917 4.835976 45 1 0 -0.251920 10.115138 6.146431 46 1 0 -0.489823 6.497031 3.635494 47 1 0 -2.264912 6.519240 3.637492 48 1 0 -1.371362 7.427248 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927239 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795710 0.000000 5 N 5.446909 3.884528 5.610136 2.852281 0.000000 6 N 5.938300 5.186481 6.196134 3.086754 1.350499 7 N 7.632941 5.326735 5.677702 4.515304 2.192189 8 N 2.556056 5.270861 7.406259 2.760692 4.384770 9 N 9.349247 12.699552 13.141907 9.011522 10.178879 10 C 7.218613 5.845120 6.183602 4.073988 2.083184 11 C 6.596204 4.019174 5.280460 3.826628 1.345701 12 C 4.088694 3.015433 5.833647 2.422627 1.446290 13 C 4.036801 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848502 15 C 3.715554 3.808706 5.597530 2.963480 5.059244 16 C 1.737249 4.233737 7.162075 2.932752 4.268477 17 C 1.714649 6.346259 9.526209 4.977268 5.927364 18 C 2.543235 6.358896 8.775636 4.072377 5.347425 19 C 8.188894 11.583014 12.242485 7.976888 9.179137 20 C 3.982879 7.642661 9.472171 4.749097 6.060093 21 C 4.699298 8.734387 10.829245 6.071735 7.053817 22 C 6.073852 9.959730 11.624694 6.958686 7.964591 23 C 6.764699 10.225749 11.204478 6.763509 8.011901 24 C 6.297186 9.316402 9.899015 5.607058 7.152085 25 C 4.981851 7.997047 8.962591 4.469178 6.128523 26 C 5.267917 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595378 4.078214 1.344813 4.035932 4.683780 29 C 7.843984 3.617370 2.352932 4.949672 5.156109 30 C 6.931674 2.343710 3.610207 4.799895 4.715287 31 C 5.611305 1.354449 4.068829 3.688062 3.682868 32 H 8.006223 6.920101 6.824042 4.796507 3.125377 33 H 6.777314 3.412991 5.101469 4.320130 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249230 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257165 10.606046 6.041050 6.850890 37 H 4.423487 8.746147 11.360700 6.574313 7.303591 38 H 6.770154 10.822062 12.673477 7.979717 8.812372 39 H 7.122451 9.755189 9.735951 5.795238 7.480230 40 H 4.926380 7.377060 7.952763 3.622206 5.632545 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994052 6.125553 43 H 7.374027 2.555508 4.510054 5.769469 5.444452 44 H 4.150916 2.316400 6.159085 3.361913 2.072228 45 H 3.497177 3.845949 6.772778 2.721317 2.044502 46 H 4.208564 4.651743 5.471375 2.630549 5.189756 47 H 3.463577 4.388965 6.572918 3.945718 5.962609 48 H 4.611339 3.467618 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452118 6.445465 0.000000 9 N 9.194078 11.289223 7.632528 0.000000 10 C 1.321798 1.358184 5.749139 9.975071 0.000000 11 C 2.203554 1.322365 5.676362 11.356422 2.087228 12 C 2.434862 3.603310 3.376454 10.049231 3.473816 13 C 3.298083 4.422534 2.970542 10.011832 4.295819 14 C 4.612015 5.903614 2.477602 10.051376 5.733516 15 C 5.743588 6.945543 3.172204 10.364951 6.792520 16 C 4.717500 6.437264 1.305051 8.894117 5.990992 17 C 6.038072 8.044177 2.306734 7.760540 7.353783 18 C 5.252281 7.378222 1.378668 6.862484 6.559773 19 C 8.260727 10.412957 6.486681 1.163207 9.126252 20 C 5.642882 7.882518 2.462903 5.393134 6.868957 21 C 6.554739 8.806555 3.732656 4.832391 7.735564 22 C 7.280035 9.531830 4.877855 3.510297 8.354282 23 C 7.206598 9.422254 5.089872 2.592218 8.190295 24 C 6.385021 8.561741 4.252118 3.510859 7.372454 25 C 5.551902 7.754334 2.871214 4.833520 6.671785 26 C 4.023905 4.382674 4.427092 11.345555 4.659749 27 C 4.398063 4.502543 5.182016 11.509319 4.788068 28 C 5.483850 5.080343 6.531503 12.822276 5.635616 29 C 6.176456 5.530723 7.208145 13.915482 6.306664 30 C 5.916750 5.429099 6.690576 13.790395 6.209218 31 C 4.909438 4.874147 5.366030 12.572104 5.435011 32 H 2.101052 2.151162 6.370083 9.682587 1.081941 33 H 3.232416 2.149299 6.169749 12.299365 3.147101 34 H 3.261643 5.056523 1.907529 8.163359 4.409265 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908182 8.932338 3.350784 7.717405 8.207326 37 H 6.921451 9.124485 4.073541 5.635896 8.124784 38 H 8.109793 10.340658 5.835955 3.493170 9.151528 39 H 6.645538 8.712909 4.891964 3.494528 7.514829 40 H 5.142493 7.241829 2.525471 5.647407 6.240703 41 H 4.189401 4.576460 4.923847 10.699615 4.596009 42 H 7.124367 6.257623 8.281162 14.916466 7.132392 43 H 6.713665 6.094986 7.452701 14.704882 6.976483 44 H 3.262708 3.955246 4.086051 10.978986 4.118073 45 H 2.525012 4.187244 2.767007 9.223774 3.752450 46 H 5.647716 6.984992 2.990158 9.638250 6.683350 47 H 6.642694 7.932482 3.470411 10.546364 7.752713 48 H 6.086791 6.954803 4.179246 11.326962 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901003 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969526 2.522589 1.504339 2.481252 17 C 7.214487 4.789557 4.817746 3.915583 4.672556 18 C 6.680888 4.387785 4.270167 3.670775 4.346705 19 C 10.393945 8.972061 8.928114 8.919971 9.263383 20 C 7.399993 5.369003 5.282847 4.933551 5.478301 21 C 8.386617 6.411873 6.528370 6.146312 6.769077 22 C 9.268712 7.491999 7.594968 7.344612 7.885200 23 C 9.275059 7.683406 7.629075 7.543387 7.934275 24 C 8.392737 6.839695 6.597971 6.599051 6.872934 25 C 7.414281 5.641192 5.342750 5.237075 5.562505 26 C 3.319162 2.518453 1.525002 2.538019 2.997949 27 C 3.751907 3.587976 2.534604 3.622778 3.664328 28 C 4.416136 4.729767 3.809702 4.770120 4.655323 29 C 4.715270 5.090069 4.354538 5.125933 5.093479 30 C 4.372316 4.400176 3.851719 4.424445 4.634196 31 C 3.676386 3.114031 2.564716 3.127938 3.614973 32 H 3.132195 4.460723 5.220261 6.637591 7.643310 33 H 1.081055 2.858750 3.601244 4.874322 5.925282 34 H 4.413558 2.665744 1.923670 2.470586 3.066011 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131661 5.747481 5.877039 4.951741 5.671679 37 H 8.625518 6.564895 6.820703 6.312895 7.046799 38 H 10.103829 8.352758 8.556522 8.275333 8.863586 39 H 8.645584 7.296868 6.939112 7.074751 7.214814 40 H 6.868844 5.155129 4.627106 4.613643 4.791233 41 H 4.046718 3.828658 2.726203 3.862673 3.817610 42 H 5.547966 6.138368 5.438428 6.176509 6.056795 43 H 5.013804 5.081043 4.701132 5.099703 5.346586 44 H 2.717328 1.091099 2.189647 2.811382 4.223506 45 H 3.299564 1.091280 2.177377 2.732849 4.178950 46 H 6.091053 4.227280 2.788534 2.170420 1.092464 47 H 6.849702 4.710597 3.515007 2.171285 1.092981 48 H 5.882896 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722665 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327709 5.206822 4.270279 1.429011 2.800917 24 C 5.545463 4.944574 3.764667 2.452433 2.425319 25 C 4.161917 3.764110 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756190 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519816 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745429 29 C 6.579276 8.992559 8.553449 12.907454 9.546681 30 C 5.875430 8.224402 7.967952 12.731051 9.097489 31 C 4.534315 6.862766 6.616150 11.491817 7.770046 32 H 6.777147 7.955816 7.073289 8.927403 7.172792 33 H 5.731592 7.623510 7.225561 11.306799 8.092716 34 H 2.423632 4.173432 3.158320 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607625 2.940727 37 H 4.829015 2.741457 2.729870 4.583061 2.163391 38 H 6.866425 5.069179 4.648109 2.675454 3.408064 39 H 6.187452 5.883540 4.634031 2.675956 3.408612 40 H 3.784443 4.035256 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753094 6.897771 42 H 7.643366 10.059192 9.629702 13.924448 10.616715 43 H 6.521785 8.787392 8.671919 13.627367 9.876297 44 H 3.380025 5.139824 5.009011 9.885451 6.130859 45 H 2.556541 3.927154 3.540186 8.132905 4.485793 46 H 2.766994 4.796206 4.187644 8.573819 5.083994 47 H 2.690436 4.482115 4.395358 9.435813 5.582033 48 H 3.436360 5.706861 5.403216 10.241552 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036471 9.077447 9.031274 7.922570 6.712395 27 C 8.698274 9.605497 9.359303 8.137011 7.052980 28 C 10.081525 10.988724 10.717731 9.473260 8.413852 29 C 10.846823 11.853701 11.708772 10.518610 9.377770 30 C 10.332347 11.439375 11.457456 10.361847 9.131779 31 C 8.978980 10.110007 10.189889 9.146954 7.885056 32 H 7.948455 8.400367 8.132935 7.369565 6.859080 33 H 9.105673 10.072782 10.137528 9.239072 8.180526 34 H 5.103336 5.998937 5.846432 4.729977 3.535830 35 H 6.804415 8.074364 8.403206 7.546282 6.171290 36 H 2.932193 4.252798 5.275703 5.288972 4.291939 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247786 9.040380 8.663090 7.389032 6.406325 42 H 11.923893 12.919669 12.745668 11.534800 10.415953 43 H 11.065110 12.224336 12.325167 11.275113 10.012330 44 H 7.095346 8.254081 8.567405 7.791200 6.554830 45 H 5.426135 6.526800 6.825765 6.107356 4.917495 46 H 6.440753 7.428331 7.307561 6.150633 4.920065 47 H 6.779492 7.936264 8.091761 7.127048 5.814702 48 H 7.831981 8.935015 8.935034 7.822229 6.540014 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627972 5.616671 6.436680 7.198437 7.207983 33 H 3.174170 3.707452 4.121326 4.109444 3.623709 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106761 36 H 7.302188 8.312496 9.600775 10.033372 9.220646 37 H 8.340745 9.143965 10.514583 11.166454 10.527489 38 H 10.055767 10.629482 12.015074 12.850783 12.390348 39 H 8.144748 8.174165 9.455704 10.593236 10.578471 40 H 5.893508 6.117439 7.455313 8.467915 8.313852 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995528 4.059898 45 H 3.463033 4.490934 5.717381 6.142524 5.438013 46 H 3.324186 3.653434 4.731989 5.436514 5.219838 47 H 4.007345 4.726429 5.637062 5.957005 5.402465 48 H 2.666408 3.192195 3.926364 4.232195 3.842984 31 32 33 34 35 31 C 0.000000 32 H 6.472043 0.000000 33 H 3.117169 4.163172 0.000000 34 H 4.434974 5.040322 4.990451 0.000000 35 H 2.835357 7.123707 4.775677 3.474753 0.000000 36 H 7.860922 8.760492 8.544686 5.216189 5.207827 37 H 9.150402 8.403806 9.278467 5.631678 6.818144 38 H 11.044748 9.155410 10.910901 7.022418 8.942669 39 H 9.441233 7.423560 9.517835 5.019218 8.084087 40 H 7.126863 6.494794 7.597398 2.752248 5.630489 41 H 3.369651 5.280826 4.269637 3.172574 4.523807 42 H 3.390748 7.979690 4.876529 6.933496 6.066636 43 H 2.136503 7.996107 4.120421 6.556915 4.579107 44 H 2.813041 5.156232 2.674042 3.644859 2.556624 45 H 4.109389 4.602899 3.785351 2.558478 3.022905 46 H 4.246922 7.426668 6.270254 2.646015 3.063027 47 H 4.426128 8.601576 6.839901 3.874280 2.512201 48 H 3.062286 7.887489 5.749383 3.741839 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312228 0.000000 38 H 4.712221 2.456521 0.000000 39 H 6.302908 4.960175 4.306913 0.000000 40 H 4.764142 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804196 10.086090 7.324577 5.426023 42 H 11.096123 12.249505 13.922132 11.567816 9.485757 43 H 9.734636 11.177292 13.144220 11.543751 9.235807 44 H 6.030733 7.107290 9.061366 8.306323 6.113522 45 H 4.832538 5.528688 7.345082 6.678586 4.606676 46 H 5.807126 6.876374 8.453260 6.377324 4.041508 47 H 5.372224 6.965036 8.864990 7.545718 5.158376 48 H 6.703006 8.111958 9.924058 8.087238 5.702670 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995943 4.538487 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494521 6.390636 6.054387 4.766712 4.410453 47 H 4.896113 6.870053 5.981433 4.905119 4.824664 48 H 3.557314 5.128276 4.538817 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693330465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.77D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3619 3373. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1332. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3137 1508. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000034 0.000000730 0.000000303 2 9 0.000000357 0.000001085 0.000000662 3 9 -0.000000411 0.000000339 -0.000000129 4 8 -0.000000154 -0.000000060 -0.000000022 5 7 0.000000873 -0.000000166 0.000000546 6 7 0.000000532 -0.000000498 -0.000000052 7 7 0.000001227 -0.000000352 0.000000372 8 7 -0.000000219 0.000000061 -0.000000046 9 7 -0.000000364 -0.000002078 -0.000001100 10 6 0.000000933 -0.000000885 0.000000379 11 6 0.000000633 -0.000000371 0.000000445 12 6 0.000000570 0.000000318 0.000000400 13 6 0.000000001 0.000000314 0.000000143 14 6 -0.000000175 0.000000665 0.000000149 15 6 -0.000000660 0.000000818 -0.000000047 16 6 -0.000000090 0.000000424 0.000000198 17 6 -0.000000018 0.000000248 0.000000122 18 6 -0.000000067 -0.000000033 -0.000000236 19 6 -0.000000532 -0.000001612 -0.000001106 20 6 -0.000000200 -0.000000484 -0.000000368 21 6 -0.000000051 -0.000000666 -0.000000258 22 6 -0.000000078 -0.000001077 -0.000000515 23 6 -0.000000198 -0.000001354 -0.000000712 24 6 -0.000000446 -0.000001132 -0.000000690 25 6 -0.000000389 -0.000000712 -0.000000572 26 6 -0.000000031 0.000000536 0.000000168 27 6 -0.000000253 0.000000354 0.000000066 28 6 -0.000000253 0.000000536 0.000000084 29 6 -0.000000111 0.000000907 0.000000309 30 6 0.000000051 0.000001102 0.000000573 31 6 0.000000144 0.000000875 0.000000492 32 1 0.000001056 -0.000001106 0.000000132 33 1 0.000000924 0.000000225 0.000000598 34 1 -0.000000162 -0.000000111 -0.000000194 35 1 -0.000000024 0.000000929 0.000000386 36 1 -0.000000015 0.000000272 0.000000134 37 1 0.000000111 -0.000000492 -0.000000127 38 1 -0.000000008 -0.000001187 -0.000000518 39 1 -0.000000621 -0.000001295 -0.000000958 40 1 -0.000000500 -0.000000593 -0.000000550 41 1 -0.000000339 0.000000063 -0.000000183 42 1 -0.000000146 0.000001053 0.000000353 43 1 0.000000205 0.000001392 0.000000716 44 1 0.000000645 0.000000438 0.000000612 45 1 0.000000526 0.000000039 0.000000277 46 1 -0.000000785 0.000000536 -0.000000237 47 1 -0.000000776 0.000001030 -0.000000024 48 1 -0.000000678 0.000000975 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002078 RMS 0.000000607 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 0.000000045 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= -7.14D-11 DEPred=-9.89D-12 R= 7.22D+00 Trust test= 7.22D+00 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 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 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-3.51785025D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235425D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01324 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-1.450716D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979383 6.699118 2 9 0 -1.993587 10.817066 2.790059 3 9 0 2.391065 9.345632 -0.041708 4 8 0 1.083791 8.428313 4.480284 5 7 0 1.110965 11.214342 5.090829 6 7 0 2.125212 10.941046 5.939628 7 7 0 2.681815 12.650491 4.565854 8 7 0 -0.489285 7.380118 6.492281 9 7 0 3.766244 4.199948 11.972471 10 6 0 3.039725 11.827049 5.584926 11 6 0 1.460347 12.231157 4.281552 12 6 0 -0.109730 10.439022 5.114062 13 6 0 -0.053230 9.196323 4.182438 14 6 0 -1.352504 8.344427 4.379587 15 6 0 -1.369619 7.119283 3.455855 16 6 0 -1.475251 7.895618 5.810161 17 6 0 -2.183641 7.277647 8.054227 18 6 0 -0.864004 7.030442 7.772139 19 6 0 2.981170 4.682001 11.262306 20 6 0 0.123672 6.433774 8.681940 21 6 0 -0.110562 6.363011 10.063668 22 6 0 0.820038 5.787187 10.912885 23 6 0 2.016358 5.273854 10.390000 24 6 0 2.265962 5.345848 9.012370 25 6 0 1.325548 5.921078 8.171994 26 6 0 0.071669 9.646019 2.730610 27 6 0 1.188199 9.284991 1.974451 28 6 0 1.302788 9.709717 0.659446 29 6 0 0.338845 10.493377 0.044089 30 6 0 -0.779695 10.860659 0.785678 31 6 0 -0.892158 10.436136 2.099932 32 1 0 3.997094 11.883985 6.085725 33 1 0 0.802764 12.631552 3.522640 34 1 0 0.898805 7.980889 5.329980 35 1 0 -2.210904 8.979292 4.143891 36 1 0 -2.733837 7.069986 8.960793 37 1 0 -1.020668 6.776405 10.485645 38 1 0 0.630854 5.739919 11.979854 39 1 0 3.190950 4.948859 8.607965 40 1 0 1.514074 5.969956 7.105439 41 1 0 1.960912 8.672300 2.421525 42 1 0 0.461923 10.806422 -0.986575 43 1 0 -1.566288 11.471871 0.357104 44 1 0 -0.941643 11.087930 4.835969 45 1 0 -0.251925 10.115146 6.146427 46 1 0 -0.489836 6.497037 3.635493 47 1 0 -2.264925 6.519250 3.637498 48 1 0 -1.371378 7.427256 2.407453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927246 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639109 4.246558 4.795711 0.000000 5 N 5.446918 3.884535 5.610140 2.852274 0.000000 6 N 5.938297 5.186489 6.196161 3.086758 1.350499 7 N 7.632952 5.326751 5.677698 4.515284 2.192189 8 N 2.556056 5.270862 7.406259 2.760691 4.384762 9 N 9.349248 12.699551 13.141905 9.011520 10.178862 10 C 7.218614 5.845133 6.183623 4.073981 2.083184 11 C 6.596220 4.019188 5.280442 3.826606 1.345701 12 C 4.088706 3.015432 5.833647 2.422627 1.446290 13 C 4.036806 2.886263 4.882651 1.404054 2.500585 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715547 3.808703 5.597528 2.963483 5.059243 16 C 1.737249 4.233739 7.162074 2.932752 4.268475 17 C 1.714648 6.346264 9.526209 4.977270 5.927370 18 C 2.543235 6.358899 8.775635 4.072378 5.347424 19 C 8.188895 11.583013 12.242483 7.976887 9.179121 20 C 3.982879 7.642663 9.472170 4.749098 6.060087 21 C 4.699296 8.734402 10.829256 6.071749 7.053841 22 C 6.073851 9.959742 11.624704 6.958697 7.964608 23 C 6.764700 10.225750 11.204477 6.763508 8.011888 24 C 6.297189 9.316391 9.899002 5.607042 7.152043 25 C 4.981854 7.997036 8.962577 4.469161 6.128480 26 C 5.267920 2.374904 3.627062 2.359780 3.018345 27 C 6.424961 3.624395 2.348501 2.650283 3.666085 28 C 7.595379 4.078214 1.344813 4.035933 4.683786 29 C 7.843986 3.617370 2.352932 4.949672 5.156117 30 C 6.931678 2.343710 3.610208 4.799896 4.715295 31 C 5.611310 1.354449 4.068829 3.688062 3.682876 32 H 8.006219 6.920115 6.824075 4.796504 3.125377 33 H 6.777339 3.413007 5.101426 4.320102 2.136046 34 H 4.099660 4.781321 5.739720 0.977953 3.249219 35 H 2.845766 2.292924 6.231497 3.357343 4.114238 36 H 2.448639 7.257171 10.606046 6.041052 6.850898 37 H 4.423485 8.746174 11.360722 6.574337 7.303642 38 H 6.770152 10.822081 12.673494 7.979735 8.812404 39 H 7.122454 9.755168 9.735927 5.795211 7.480164 40 H 4.926384 7.377037 7.952736 3.622168 5.632471 41 H 6.561040 4.513746 2.589579 2.251080 3.782800 42 H 8.877449 4.504732 2.597744 5.994053 6.125562 43 H 7.374031 2.555509 4.510054 5.769469 5.444461 44 H 4.150938 2.316398 6.159081 3.361913 2.072229 45 H 3.497186 3.845944 6.772780 2.721319 2.044501 46 H 4.208557 4.651740 5.471370 2.630551 5.189753 47 H 3.463565 4.388964 6.572916 3.945720 5.962608 48 H 4.611332 3.467614 4.882062 3.365500 5.263512 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452103 6.445450 0.000000 9 N 9.194051 11.289183 7.632529 0.000000 10 C 1.321798 1.358184 5.749121 9.975030 0.000000 11 C 2.203554 1.322366 5.676352 11.356396 2.087228 12 C 2.434861 3.603310 3.376454 10.049228 3.473815 13 C 3.298088 4.422528 2.970542 10.011831 4.295819 14 C 4.612014 5.903610 2.477602 10.051377 5.733513 15 C 5.743591 6.945536 3.172208 10.364958 6.792519 16 C 4.717491 6.437260 1.305051 8.894117 5.990984 17 C 6.038065 8.044182 2.306733 7.760541 7.353778 18 C 5.252269 7.378214 1.378668 6.862484 6.559759 19 C 8.260702 10.412920 6.486681 1.163207 9.126213 20 C 5.642866 7.882501 2.462903 5.393135 6.868935 21 C 6.554754 8.806574 3.732660 4.832390 7.735577 22 C 7.280042 9.531839 4.877858 3.510297 8.354285 23 C 7.206575 9.422223 5.089873 2.592217 8.190261 24 C 6.384966 8.561673 4.252116 3.510859 7.372384 25 C 5.551846 7.754270 2.871211 4.833520 6.671717 26 C 4.023920 4.382674 4.427092 11.345553 4.659761 27 C 4.398084 4.502538 5.182015 11.509318 4.788083 28 C 5.483874 5.080343 6.531502 12.822274 5.635636 29 C 6.176479 5.530732 7.208145 13.915481 6.306687 30 C 5.916768 5.429114 6.690576 13.790394 6.209240 31 C 4.909452 4.874158 5.366030 12.572103 5.435028 32 H 2.101052 2.151162 6.370063 9.682536 1.081941 33 H 3.232416 2.149299 6.169742 12.299342 3.147101 34 H 3.261637 5.056501 1.907528 8.163358 4.409250 35 H 5.086752 6.131431 3.322087 10.947835 6.144542 36 H 6.908176 8.932346 3.350784 7.717408 8.207322 37 H 6.921493 9.124538 4.073548 5.635894 8.124829 38 H 8.109818 10.340689 5.835959 3.493170 9.151552 39 H 6.645459 8.712807 4.891960 3.494529 7.514727 40 H 5.142405 7.241730 2.525464 5.647406 6.240601 41 H 4.189422 4.576445 4.923845 10.699614 4.596019 42 H 7.124392 6.257634 8.281162 14.916465 7.132417 43 H 6.713682 6.095006 7.452702 14.704880 6.976506 44 H 3.262704 3.955251 4.086057 10.978987 4.118073 45 H 2.525006 4.187244 2.767008 9.223776 3.752446 46 H 5.647719 6.984979 2.990162 9.638259 6.683346 47 H 6.642694 7.932477 3.470415 10.546371 7.752710 48 H 6.086799 6.954800 4.179249 11.326970 6.993736 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392781 1.554162 0.000000 14 C 4.798794 2.543870 1.566112 0.000000 15 C 5.900995 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969530 2.522590 1.504339 2.481251 17 C 7.214499 4.789569 4.817750 3.915583 4.672551 18 C 6.680886 4.387792 4.270169 3.670776 4.346705 19 C 10.393920 8.972059 8.928114 8.919973 9.263389 20 C 7.399984 5.369008 5.282849 4.933551 5.478302 21 C 8.386642 6.411901 6.528385 6.146317 6.769074 22 C 9.268728 7.492021 7.594980 7.344617 7.885199 23 C 9.275039 7.683406 7.629075 7.543388 7.934280 24 C 8.392683 6.839674 6.597958 6.599049 6.872945 25 C 7.414230 5.641169 5.342735 5.237073 5.562516 26 C 3.319155 2.518453 1.525002 2.538018 2.997947 27 C 3.751890 3.587976 2.534604 3.622777 3.664326 28 C 4.416123 4.729767 3.809702 4.770120 4.655321 29 C 4.715267 5.090069 4.354538 5.125933 5.093477 30 C 4.372321 4.400175 3.851719 4.424445 4.634194 31 C 3.676391 3.114030 2.564716 3.127938 3.614970 32 H 3.132196 4.460722 5.220264 6.637588 7.643311 33 H 1.081055 2.858751 3.601230 4.874319 5.925270 34 H 4.413538 2.665743 1.923669 2.470586 3.066015 35 H 4.906288 2.736234 2.168904 1.093369 2.154248 36 H 8.131677 5.747494 5.877044 4.951740 5.671672 37 H 8.625574 6.564943 6.820730 6.312904 7.046792 38 H 10.103865 8.352792 8.556541 8.275338 8.863582 39 H 8.645502 7.296830 6.939088 7.074746 7.214829 40 H 6.868760 5.155082 4.627075 4.613637 4.791252 41 H 4.046694 3.828658 2.726203 3.862672 3.817609 42 H 5.547963 6.138367 5.438428 6.176509 6.056792 43 H 5.013814 5.081042 4.701132 5.099704 5.346584 44 H 2.717334 1.091099 2.189648 2.811387 4.223509 45 H 3.299566 1.091280 2.177376 2.732845 4.178948 46 H 6.091038 4.227281 2.788534 2.170420 1.092464 47 H 6.849697 4.710597 3.515007 2.171285 1.092981 48 H 5.882889 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699282 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722668 3.028542 2.502848 3.717706 1.403228 22 C 5.979266 4.406300 3.774383 2.452351 2.424895 23 C 6.327710 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944578 3.764668 2.452433 2.425319 25 C 4.161916 3.764114 2.486908 3.718390 1.402643 26 C 3.865294 6.247920 5.756192 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126852 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992561 8.553450 12.907453 9.546682 30 C 5.875431 8.224405 7.967954 12.731050 9.097490 31 C 4.534316 6.862770 6.616152 11.491816 7.770048 32 H 6.777135 7.955805 7.073270 8.927355 7.172763 33 H 5.731595 7.623529 7.225565 11.306779 8.092713 34 H 2.423631 4.173433 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216019 6.607628 2.940729 37 H 4.829020 2.741449 2.729871 4.583060 2.163392 38 H 6.866428 5.069175 4.648109 2.675454 3.408065 39 H 6.187450 5.883545 4.634032 2.675956 3.408612 40 H 3.784440 4.035263 2.687820 4.592465 2.152603 41 H 4.888078 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616716 43 H 6.521786 8.787397 8.671922 13.627367 9.876299 44 H 3.380035 5.139844 5.009024 9.885454 6.130869 45 H 2.556542 3.927165 3.540194 8.132907 4.485800 46 H 2.766994 4.796201 4.187644 8.573827 5.083997 47 H 2.690435 4.482106 4.395356 9.435820 5.582033 48 H 3.436360 5.706856 5.403216 10.241558 6.526206 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036486 9.077459 9.031274 7.922557 6.712381 27 C 8.698287 9.605508 9.359302 8.136998 7.052965 28 C 10.081538 10.988735 10.717730 9.473247 8.413839 29 C 10.846836 11.853712 11.708772 10.518598 9.377757 30 C 10.332361 11.439387 11.457456 10.361835 9.131767 31 C 8.978994 10.110019 10.189889 9.146942 7.885043 32 H 7.948461 8.400363 8.132892 7.369484 6.859004 33 H 9.105703 10.072803 10.137513 9.239024 8.180481 34 H 5.103348 5.998947 5.846432 4.729964 3.535813 35 H 6.804419 8.074368 8.403207 7.546279 6.171286 36 H 2.932187 4.252795 5.275706 5.288980 4.291947 37 H 1.085012 2.132904 3.389739 3.875431 3.404305 38 H 2.147023 1.084641 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394876 2.142716 1.084191 41 H 8.247799 9.040391 8.663089 7.389017 6.406310 42 H 11.923906 12.919680 12.745668 11.534788 10.415941 43 H 11.065124 12.224348 12.325168 11.275102 10.012318 44 H 7.095379 8.254108 8.567410 7.791185 6.554813 45 H 5.426166 6.526826 6.825769 6.107339 4.917474 46 H 6.440749 7.428330 7.307568 6.150648 4.920080 47 H 6.779481 7.936256 8.091766 7.127065 5.814719 48 H 7.831980 8.935015 8.935040 7.822239 6.540024 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627988 5.616693 6.436709 7.198468 7.208010 33 H 3.174149 3.707415 4.121289 4.109419 3.623699 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302191 8.312497 9.600776 10.033374 9.220649 37 H 8.340771 9.143989 10.514607 11.166479 10.527514 38 H 10.055786 10.629500 12.015092 12.850802 12.390367 39 H 8.144725 8.174140 9.455680 10.593213 10.578449 40 H 5.893480 6.117409 7.455286 8.467890 8.313828 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745622 3.996887 4.937639 4.995523 4.059893 45 H 3.463033 4.490935 5.717383 6.142523 5.438010 46 H 3.324183 3.653430 4.731984 5.436509 5.219834 47 H 4.007343 4.726427 5.637061 5.957003 5.402464 48 H 2.666407 3.192194 3.926363 4.232192 3.842981 31 32 33 34 35 31 C 0.000000 32 H 6.472063 0.000000 33 H 3.117164 4.163173 0.000000 34 H 4.434974 5.040308 4.990428 0.000000 35 H 2.835358 7.123706 4.775684 3.474752 0.000000 36 H 7.860927 8.760481 8.544711 5.216190 5.207826 37 H 9.150428 8.403845 9.278529 5.631700 6.818153 38 H 11.044767 9.155429 10.910941 7.022433 8.942675 39 H 9.441211 7.423445 9.517759 5.019195 8.084081 40 H 7.126838 6.494685 7.597320 2.752210 5.630482 41 H 3.369651 5.280845 4.269595 3.172575 4.523807 42 H 3.390748 7.979725 4.876504 6.933496 6.066638 43 H 2.136503 7.996134 4.120423 6.556915 4.579108 44 H 2.813038 5.156231 2.674053 3.644859 2.556628 45 H 4.109386 4.602894 3.785357 2.558480 3.022898 46 H 4.246918 7.426667 6.270234 2.646021 3.063027 47 H 4.426126 8.601574 6.839894 3.874283 2.512202 48 H 3.062284 7.887497 5.749368 3.741844 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312210 0.000000 38 H 4.712213 2.456519 0.000000 39 H 6.302918 4.960174 4.306913 0.000000 40 H 4.764154 4.301287 4.959124 2.472274 0.000000 41 H 8.207930 8.804219 10.086108 7.324551 5.425991 42 H 11.096125 12.249529 13.922151 11.567793 9.485733 43 H 9.734640 11.177318 13.144239 11.543730 9.235785 44 H 6.030755 7.107344 9.061405 8.306291 6.113485 45 H 4.832551 5.528741 7.345119 6.678554 4.606632 46 H 5.807120 6.876366 8.453256 6.377344 4.041534 47 H 5.372212 6.965014 8.864976 7.545743 5.158408 48 H 6.703000 8.111953 9.924056 8.087251 5.702686 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482146 5.995937 4.538482 0.000000 45 H 4.566547 7.201886 6.089705 1.771813 0.000000 46 H 3.494517 6.390631 6.054383 4.766715 4.410454 47 H 4.896112 6.870051 5.981432 4.905124 4.824662 48 H 3.557314 5.128273 4.538814 4.413943 4.738971 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695739811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000022 -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 3.33D-15 for 1873. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1873. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1332 709. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000008 0.000000703 0.000000302 2 9 0.000000264 0.000001114 0.000000678 3 9 -0.000000470 0.000000363 -0.000000098 4 8 -0.000000147 -0.000000028 -0.000000205 5 7 0.000000617 -0.000000168 0.000000185 6 7 0.000000881 -0.000000631 0.000000382 7 7 0.000000886 -0.000000619 0.000000415 8 7 -0.000000241 0.000000078 -0.000000157 9 7 -0.000000451 -0.000002032 -0.000001172 10 6 0.000000941 -0.000000715 0.000000113 11 6 0.000001088 0.000000118 0.000000559 12 6 0.000000415 0.000000055 0.000000362 13 6 0.000000061 0.000000337 0.000000159 14 6 -0.000000193 0.000000657 0.000000205 15 6 -0.000000596 0.000000798 -0.000000008 16 6 -0.000000056 0.000000437 0.000000036 17 6 -0.000000065 0.000000279 0.000000097 18 6 -0.000000191 -0.000000061 -0.000000011 19 6 -0.000000305 -0.000001753 -0.000000921 20 6 -0.000000188 -0.000000488 -0.000000257 21 6 -0.000000042 -0.000000631 -0.000000322 22 6 -0.000000042 -0.000001062 -0.000000559 23 6 -0.000000372 -0.000001267 -0.000000733 24 6 -0.000000481 -0.000001139 -0.000000773 25 6 -0.000000361 -0.000000775 -0.000000554 26 6 -0.000000013 0.000000528 0.000000287 27 6 -0.000000175 0.000000346 -0.000000018 28 6 -0.000000243 0.000000522 0.000000099 29 6 -0.000000114 0.000000920 0.000000343 30 6 0.000000120 0.000001092 0.000000468 31 6 0.000000126 0.000000923 0.000000466 32 1 0.000000977 -0.000001137 0.000000097 33 1 0.000000904 0.000000164 0.000000661 34 1 -0.000000171 -0.000000164 -0.000000121 35 1 -0.000000050 0.000000932 0.000000382 36 1 0.000000065 0.000000261 0.000000131 37 1 0.000000126 -0.000000430 -0.000000137 38 1 0.000000028 -0.000001161 -0.000000502 39 1 -0.000000623 -0.000001346 -0.000000944 40 1 -0.000000537 -0.000000607 -0.000000606 41 1 -0.000000311 0.000000049 -0.000000171 42 1 -0.000000146 0.000001038 0.000000384 43 1 0.000000199 0.000001381 0.000000738 44 1 0.000000631 0.000000483 0.000000544 45 1 0.000000526 0.000000058 0.000000402 46 1 -0.000000797 0.000000539 -0.000000245 47 1 -0.000000792 0.000001033 -0.000000014 48 1 -0.000000677 0.000001006 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 RMS 0.000000607 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 0.000000041 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 4.37D-11 DEPred=-1.45D-11 R=-3.01D+00 Trust test=-3.01D+00 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 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 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-3.40833966D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235417D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85603 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 -0.00000 0.00000 0.00000 0.00000 2.14387 A41 2.15706 0.00000 0.00000 -0.00000 -0.00000 2.15705 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 0.00000 -0.00000 -0.00000 2.24930 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11524 0.00000 0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09904 -0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 -0.00000 0.00000 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0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000028 0.000004 NO Predicted change in Energy=-1.486687D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965472 7.979387 6.699118 2 9 0 -1.993586 10.817060 2.790059 3 9 0 2.391078 9.345644 -0.041700 4 8 0 1.083795 8.428310 4.480285 5 7 0 1.110955 11.214348 5.090828 6 7 0 2.125217 10.941050 5.939609 7 7 0 2.681781 12.650525 4.565855 8 7 0 -0.489284 7.380110 6.492278 9 7 0 3.766234 4.199928 11.972470 10 6 0 3.039715 11.827070 5.584908 11 6 0 1.460314 12.231182 4.281564 12 6 0 -0.109731 10.439017 5.114066 13 6 0 -0.053226 9.196319 4.182439 14 6 0 -1.352499 8.344419 4.379584 15 6 0 -1.369607 7.119276 3.455853 16 6 0 -1.475248 7.895612 5.810158 17 6 0 -2.183637 7.277653 8.054228 18 6 0 -0.864003 7.030441 7.772138 19 6 0 2.981162 4.681985 11.262305 20 6 0 0.123672 6.433771 8.681940 21 6 0 -0.110543 6.363051 10.063674 22 6 0 0.820055 5.787223 10.912890 23 6 0 2.016352 5.273843 10.389999 24 6 0 2.265938 5.345796 9.012364 25 6 0 1.325526 5.921030 8.171988 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188208 9.284995 1.974455 28 6 0 1.302798 9.709724 0.659452 29 6 0 0.338854 10.493382 0.044094 30 6 0 -0.779689 10.860659 0.785681 31 6 0 -0.892153 10.436134 2.099933 32 1 0 3.997091 11.884009 6.085694 33 1 0 0.802715 12.631582 3.522668 34 1 0 0.898809 7.980883 5.329979 35 1 0 -2.210900 8.979282 4.143885 36 1 0 -2.733832 7.069996 8.960796 37 1 0 -1.020630 6.776483 10.485653 38 1 0 0.630887 5.739988 11.979863 39 1 0 3.190908 4.948771 8.607955 40 1 0 1.514037 5.969877 7.105428 41 1 0 1.960921 8.672306 2.421530 42 1 0 0.461933 10.806428 -0.986570 43 1 0 -1.566283 11.471868 0.357106 44 1 0 -0.941652 11.087917 4.835976 45 1 0 -0.251920 10.115138 6.146431 46 1 0 -0.489823 6.497031 3.635494 47 1 0 -2.264912 6.519240 3.637492 48 1 0 -1.371362 7.427249 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927240 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795710 0.000000 5 N 5.446910 3.884527 5.610135 2.852281 0.000000 6 N 5.938301 5.186481 6.196133 3.086754 1.350499 7 N 7.632942 5.326734 5.677703 4.515304 2.192189 8 N 2.556056 5.270861 7.406259 2.760692 4.384770 9 N 9.349247 12.699552 13.141907 9.011522 10.178879 10 C 7.218614 5.845119 6.183601 4.073988 2.083184 11 C 6.596204 4.019173 5.280461 3.826629 1.345701 12 C 4.088694 3.015433 5.833647 2.422627 1.446290 13 C 4.036802 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715554 3.808706 5.597530 2.963480 5.059244 16 C 1.737249 4.233737 7.162075 2.932752 4.268477 17 C 1.714649 6.346259 9.526209 4.977268 5.927364 18 C 2.543235 6.358896 8.775636 4.072377 5.347425 19 C 8.188894 11.583014 12.242485 7.976888 9.179137 20 C 3.982879 7.642661 9.472171 4.749098 6.060093 21 C 4.699298 8.734387 10.829245 6.071736 7.053817 22 C 6.073852 9.959730 11.624694 6.958686 7.964592 23 C 6.764699 10.225749 11.204478 6.763509 8.011901 24 C 6.297186 9.316402 9.899016 5.607058 7.152086 25 C 4.981851 7.997048 8.962591 4.469179 6.128524 26 C 5.267917 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595378 4.078214 1.344813 4.035932 4.683780 29 C 7.843984 3.617370 2.352932 4.949671 5.156109 30 C 6.931674 2.343710 3.610207 4.799895 4.715286 31 C 5.611305 1.354449 4.068829 3.688062 3.682868 32 H 8.006225 6.920101 6.824041 4.796507 3.125377 33 H 6.777314 3.412991 5.101471 4.320131 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249230 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257166 10.606046 6.041050 6.850890 37 H 4.423487 8.746147 11.360700 6.574313 7.303591 38 H 6.770154 10.822062 12.673477 7.979717 8.812372 39 H 7.122451 9.755189 9.735952 5.795238 7.480231 40 H 4.926379 7.377060 7.952763 3.622207 5.632545 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994052 6.125553 43 H 7.374027 2.555508 4.510054 5.769469 5.444451 44 H 4.150916 2.316399 6.159085 3.361913 2.072228 45 H 3.497178 3.845949 6.772778 2.721317 2.044502 46 H 4.208563 4.651743 5.471375 2.630549 5.189756 47 H 3.463577 4.388965 6.572918 3.945718 5.962609 48 H 4.611339 3.467618 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452118 6.445466 0.000000 9 N 9.194078 11.289224 7.632528 0.000000 10 C 1.321798 1.358184 5.749140 9.975072 0.000000 11 C 2.203554 1.322365 5.676363 11.356423 2.087228 12 C 2.434862 3.603310 3.376454 10.049230 3.473816 13 C 3.298083 4.422534 2.970542 10.011832 4.295818 14 C 4.612015 5.903614 2.477602 10.051375 5.733516 15 C 5.743588 6.945543 3.172204 10.364951 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038073 8.044178 2.306734 7.760540 7.353784 18 C 5.252282 7.378223 1.378668 6.862484 6.559774 19 C 8.260728 10.412958 6.486681 1.163207 9.126253 20 C 5.642883 7.882519 2.462903 5.393134 6.868958 21 C 6.554740 8.806555 3.732656 4.832391 7.735565 22 C 7.280035 9.531831 4.877855 3.510297 8.354283 23 C 7.206599 9.422255 5.089872 2.592218 8.190296 24 C 6.385021 8.561742 4.252118 3.510859 7.372455 25 C 5.551903 7.754335 2.871214 4.833520 6.671786 26 C 4.023904 4.382673 4.427092 11.345555 4.659748 27 C 4.398062 4.502544 5.182016 11.509319 4.788068 28 C 5.483849 5.080343 6.531503 12.822276 5.635615 29 C 6.176455 5.530723 7.208145 13.915482 6.306663 30 C 5.916749 5.429098 6.690576 13.790395 6.209217 31 C 4.909437 4.874146 5.366030 12.572104 5.435011 32 H 2.101052 2.151162 6.370084 9.682589 1.081941 33 H 3.232416 2.149299 6.169750 12.299365 3.147101 34 H 3.261643 5.056523 1.907529 8.163359 4.409265 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908183 8.932339 3.350784 7.717404 8.207327 37 H 6.921452 9.124485 4.073541 5.635896 8.124785 38 H 8.109793 10.340658 5.835955 3.493170 9.151529 39 H 6.645539 8.712910 4.891964 3.494528 7.514830 40 H 5.142493 7.241831 2.525471 5.647407 6.240704 41 H 4.189400 4.576460 4.923847 10.699615 4.596008 42 H 7.124366 6.257622 8.281162 14.916466 7.132391 43 H 6.713664 6.094985 7.452701 14.704882 6.976482 44 H 3.262708 3.955246 4.086051 10.978986 4.118073 45 H 2.525013 4.187244 2.767007 9.223773 3.752450 46 H 5.647715 6.984993 2.990158 9.638250 6.683350 47 H 6.642694 7.932483 3.470412 10.546364 7.752713 48 H 6.086790 6.954803 4.179246 11.326962 6.993730 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901003 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969526 2.522589 1.504339 2.481252 17 C 7.214487 4.789557 4.817746 3.915583 4.672556 18 C 6.680888 4.387785 4.270167 3.670775 4.346705 19 C 10.393945 8.972060 8.928114 8.919971 9.263383 20 C 7.399993 5.369003 5.282847 4.933551 5.478301 21 C 8.386617 6.411873 6.528370 6.146312 6.769078 22 C 9.268713 7.491999 7.594968 7.344612 7.885200 23 C 9.275060 7.683405 7.629075 7.543387 7.934275 24 C 8.392737 6.839695 6.597971 6.599051 6.872934 25 C 7.414282 5.641192 5.342750 5.237075 5.562505 26 C 3.319163 2.518453 1.525002 2.538019 2.997949 27 C 3.751908 3.587975 2.534604 3.622778 3.664328 28 C 4.416136 4.729767 3.809702 4.770120 4.655323 29 C 4.715271 5.090069 4.354538 5.125933 5.093479 30 C 4.372316 4.400176 3.851719 4.424445 4.634196 31 C 3.676386 3.114031 2.564716 3.127938 3.614973 32 H 3.132195 4.460723 5.220261 6.637591 7.643310 33 H 1.081055 2.858750 3.601245 4.874322 5.925282 34 H 4.413559 2.665744 1.923670 2.470586 3.066012 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131662 5.747481 5.877040 4.951741 5.671679 37 H 8.625517 6.564894 6.820703 6.312895 7.046799 38 H 10.103829 8.352758 8.556522 8.275332 8.863586 39 H 8.645585 7.296868 6.939112 7.074751 7.214814 40 H 6.868845 5.155129 4.627106 4.613643 4.791233 41 H 4.046719 3.828658 2.726203 3.862673 3.817610 42 H 5.547966 6.138368 5.438428 6.176509 6.056795 43 H 5.013803 5.081043 4.701132 5.099703 5.346586 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178950 46 H 6.091053 4.227280 2.788534 2.170420 1.092464 47 H 6.849702 4.710597 3.515007 2.171285 1.092981 48 H 5.882897 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722665 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327709 5.206822 4.270279 1.429010 2.800917 24 C 5.545463 4.944574 3.764667 2.452432 2.425319 25 C 4.161917 3.764110 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756190 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519816 7.365668 28 C 6.126852 8.529533 7.903410 11.853926 8.745429 29 C 6.579276 8.992559 8.553449 12.907454 9.546681 30 C 5.875430 8.224402 7.967952 12.731051 9.097489 31 C 4.534315 6.862766 6.616150 11.491816 7.770046 32 H 6.777147 7.955818 7.073291 8.927405 7.172793 33 H 5.731592 7.623510 7.225561 11.306799 8.092716 34 H 2.423632 4.173433 3.158320 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829015 2.741457 2.729870 4.583061 2.163391 38 H 6.866425 5.069179 4.648109 2.675454 3.408064 39 H 6.187452 5.883540 4.634031 2.675956 3.408612 40 H 3.784443 4.035256 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753094 6.897772 42 H 7.643366 10.059192 9.629702 13.924448 10.616715 43 H 6.521785 8.787392 8.671919 13.627367 9.876297 44 H 3.380025 5.139824 5.009011 9.885451 6.130859 45 H 2.556542 3.927154 3.540186 8.132904 4.485793 46 H 2.766994 4.796206 4.187644 8.573819 5.083994 47 H 2.690436 4.482115 4.395358 9.435813 5.582033 48 H 3.436360 5.706861 5.403216 10.241552 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036471 9.077447 9.031274 7.922570 6.712395 27 C 8.698274 9.605497 9.359303 8.137011 7.052980 28 C 10.081525 10.988724 10.717731 9.473260 8.413853 29 C 10.846823 11.853701 11.708772 10.518610 9.377770 30 C 10.332347 11.439375 11.457456 10.361847 9.131779 31 C 8.978980 10.110007 10.189889 9.146954 7.885056 32 H 7.948456 8.400368 8.132937 7.369567 6.859081 33 H 9.105673 10.072782 10.137529 9.239073 8.180527 34 H 5.103336 5.998937 5.846432 4.729977 3.535830 35 H 6.804415 8.074364 8.403206 7.546282 6.171290 36 H 2.932193 4.252798 5.275703 5.288972 4.291938 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247787 9.040381 8.663090 7.389032 6.406326 42 H 11.923893 12.919669 12.745668 11.534800 10.415954 43 H 11.065110 12.224336 12.325167 11.275113 10.012330 44 H 7.095345 8.254081 8.567405 7.791200 6.554830 45 H 5.426134 6.526800 6.825765 6.107356 4.917495 46 H 6.440753 7.428331 7.307561 6.150633 4.920066 47 H 6.779492 7.936264 8.091761 7.127049 5.814702 48 H 7.831981 8.935015 8.935035 7.822229 6.540014 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627972 5.616670 6.436678 7.198435 7.207982 33 H 3.174171 3.707453 4.121328 4.109446 3.623709 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106761 36 H 7.302188 8.312496 9.600775 10.033372 9.220646 37 H 8.340745 9.143965 10.514583 11.166454 10.527488 38 H 10.055767 10.629482 12.015074 12.850783 12.390348 39 H 8.144748 8.174165 9.455704 10.593236 10.578471 40 H 5.893509 6.117439 7.455313 8.467916 8.313852 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995528 4.059898 45 H 3.463033 4.490934 5.717381 6.142524 5.438013 46 H 3.324186 3.653434 4.731989 5.436514 5.219838 47 H 4.007345 4.726429 5.637062 5.957005 5.402465 48 H 2.666408 3.192195 3.926364 4.232195 3.842984 31 32 33 34 35 31 C 0.000000 32 H 6.472043 0.000000 33 H 3.117170 4.163172 0.000000 34 H 4.434974 5.040322 4.990452 0.000000 35 H 2.835357 7.123707 4.775676 3.474753 0.000000 36 H 7.860923 8.760494 8.544686 5.216189 5.207827 37 H 9.150401 8.403808 9.278467 5.631678 6.818144 38 H 11.044748 9.155411 10.910901 7.022418 8.942669 39 H 9.441233 7.423561 9.517836 5.019218 8.084087 40 H 7.126863 6.494796 7.597399 2.752248 5.630489 41 H 3.369651 5.280825 4.269639 3.172574 4.523807 42 H 3.390748 7.979689 4.876530 6.933496 6.066636 43 H 2.136503 7.996106 4.120421 6.556915 4.579107 44 H 2.813041 5.156232 2.674041 3.644859 2.556624 45 H 4.109389 4.602900 3.785351 2.558478 3.022905 46 H 4.246922 7.426669 6.270255 2.646015 3.063027 47 H 4.426128 8.601576 6.839901 3.874280 2.512201 48 H 3.062286 7.887488 5.749384 3.741839 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312229 0.000000 38 H 4.712221 2.456521 0.000000 39 H 6.302908 4.960175 4.306913 0.000000 40 H 4.764141 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804196 10.086090 7.324578 5.426024 42 H 11.096123 12.249505 13.922132 11.567816 9.485757 43 H 9.734636 11.177292 13.144220 11.543751 9.235807 44 H 6.030733 7.107289 9.061366 8.306323 6.113522 45 H 4.832538 5.528687 7.345081 6.678586 4.606676 46 H 5.807126 6.876375 8.453260 6.377324 4.041509 47 H 5.372224 6.965036 8.864990 7.545718 5.158376 48 H 6.703006 8.111958 9.924058 8.087238 5.702671 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995943 4.538487 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494521 6.390636 6.054387 4.766712 4.410453 47 H 4.896113 6.870053 5.981433 4.905119 4.824664 48 H 3.557314 5.128276 4.538817 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693213114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000022 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 2750. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1110 586. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1008. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2461 1408. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000034 0.000000711 0.000000334 2 9 0.000000357 0.000001083 0.000000667 3 9 -0.000000417 0.000000340 -0.000000119 4 8 -0.000000116 -0.000000071 -0.000000020 5 7 0.000000687 -0.000000212 0.000000525 6 7 0.000000655 -0.000000565 0.000000059 7 7 0.000001215 -0.000000507 0.000000538 8 7 -0.000000117 0.000000046 -0.000000087 9 7 -0.000000392 -0.000002060 -0.000001126 10 6 0.000000953 -0.000000682 0.000000191 11 6 0.000000808 -0.000000240 0.000000384 12 6 0.000000518 0.000000286 0.000000383 13 6 -0.000000015 0.000000284 0.000000166 14 6 -0.000000166 0.000000657 0.000000159 15 6 -0.000000676 0.000000824 -0.000000044 16 6 -0.000000217 0.000000462 0.000000170 17 6 -0.000000045 0.000000266 0.000000090 18 6 -0.000000133 -0.000000048 -0.000000138 19 6 -0.000000401 -0.000001692 -0.000000987 20 6 -0.000000183 -0.000000484 -0.000000371 21 6 -0.000000067 -0.000000656 -0.000000277 22 6 -0.000000162 -0.000001036 -0.000000489 23 6 -0.000000235 -0.000001333 -0.000000756 24 6 -0.000000427 -0.000001134 -0.000000762 25 6 -0.000000415 -0.000000695 -0.000000587 26 6 -0.000000037 0.000000546 0.000000163 27 6 -0.000000216 0.000000342 0.000000037 28 6 -0.000000269 0.000000556 0.000000061 29 6 -0.000000107 0.000000895 0.000000332 30 6 0.000000071 0.000001093 0.000000567 31 6 0.000000110 0.000000905 0.000000462 32 1 0.000001008 -0.000001136 0.000000129 33 1 0.000000884 0.000000224 0.000000589 34 1 -0.000000171 -0.000000110 -0.000000188 35 1 -0.000000017 0.000000933 0.000000388 36 1 -0.000000006 0.000000280 0.000000115 37 1 0.000000132 -0.000000492 -0.000000126 38 1 0.000000004 -0.000001182 -0.000000496 39 1 -0.000000608 -0.000001317 -0.000000959 40 1 -0.000000497 -0.000000608 -0.000000548 41 1 -0.000000341 0.000000061 -0.000000172 42 1 -0.000000148 0.000001054 0.000000358 43 1 0.000000206 0.000001391 0.000000719 44 1 0.000000646 0.000000448 0.000000615 45 1 0.000000533 0.000000032 0.000000297 46 1 -0.000000775 0.000000532 -0.000000234 47 1 -0.000000768 0.000001034 -0.000000026 48 1 -0.000000677 0.000000976 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002060 RMS 0.000000605 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 0.000000030 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -2.36D-11 DEPred=-1.49D-11 R= 1.59D+00 Trust test= 1.59D+00 RLast= 9.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 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 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.53299315D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235425D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.486070D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979384 6.699118 2 9 0 -1.993587 10.817064 2.790059 3 9 0 2.391070 9.345637 -0.041705 4 8 0 1.083792 8.428312 4.480284 5 7 0 1.110961 11.214343 5.090830 6 7 0 2.125212 10.941046 5.939624 7 7 0 2.681805 12.650500 4.565856 8 7 0 -0.489285 7.380115 6.492279 9 7 0 3.766242 4.199943 11.972470 10 6 0 3.039721 11.827054 5.584923 11 6 0 1.460338 12.231164 4.281557 12 6 0 -0.109731 10.439020 5.114063 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352503 8.344424 4.379586 15 6 0 -1.369615 7.119280 3.455854 16 6 0 -1.475251 7.895616 5.810159 17 6 0 -2.183640 7.277649 8.054227 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981169 4.681998 11.262305 20 6 0 0.123672 6.433773 8.681939 21 6 0 -0.110555 6.363026 10.063670 22 6 0 0.820044 5.787201 10.912887 23 6 0 2.016357 5.273851 10.389999 24 6 0 2.265954 5.345830 9.012367 25 6 0 1.325540 5.921061 8.171991 26 6 0 0.071670 9.646019 2.730610 27 6 0 1.188202 9.284993 1.974452 28 6 0 1.302791 9.709721 0.659448 29 6 0 0.338848 10.493380 0.044091 30 6 0 -0.779694 10.860660 0.785679 31 6 0 -0.892157 10.436135 2.099932 32 1 0 3.997092 11.883991 6.085719 33 1 0 0.802750 12.631561 3.522649 34 1 0 0.898806 7.980887 5.329979 35 1 0 -2.210903 8.979288 4.143889 36 1 0 -2.733836 7.069989 8.960794 37 1 0 -1.020654 6.776433 10.485648 38 1 0 0.630867 5.739945 11.979857 39 1 0 3.190935 4.948828 8.607961 40 1 0 1.514061 5.969928 7.105435 41 1 0 1.960915 8.672302 2.421526 42 1 0 0.461926 10.806425 -0.986574 43 1 0 -1.566287 11.471870 0.357105 44 1 0 -0.941646 11.087925 4.835970 45 1 0 -0.251925 10.115143 6.146428 46 1 0 -0.489832 6.497034 3.635492 47 1 0 -2.264921 6.519246 3.637495 48 1 0 -1.371373 7.427253 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927244 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639108 4.246559 4.795711 0.000000 5 N 5.446915 3.884533 5.610139 2.852276 0.000000 6 N 5.938297 5.186487 6.196153 3.086756 1.350499 7 N 7.632948 5.326747 5.677699 4.515290 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384764 9 N 9.349247 12.699551 13.141905 9.011520 10.178865 10 C 7.218613 5.845130 6.183618 4.073983 2.083184 11 C 6.596215 4.019184 5.280448 3.826613 1.345701 12 C 4.088702 3.015432 5.833647 2.422627 1.446290 13 C 4.036804 2.886263 4.882651 1.404054 2.500585 14 C 2.848712 3.008576 5.879164 2.439818 3.848501 15 C 3.715549 3.808704 5.597529 2.963482 5.059244 16 C 1.737249 4.233738 7.162075 2.932752 4.268475 17 C 1.714648 6.346262 9.526209 4.977269 5.927367 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242484 7.976887 9.179124 20 C 3.982879 7.642662 9.472171 4.749097 6.060087 21 C 4.699297 8.734396 10.829252 6.071744 7.053830 22 C 6.073851 9.959737 11.624701 6.958693 7.964600 23 C 6.764699 10.225749 11.204477 6.763508 8.011890 24 C 6.297188 9.316395 9.899007 5.607048 7.152056 25 C 4.981853 7.997040 8.962582 4.469167 6.128494 26 C 5.267919 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595379 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156115 30 C 6.931677 2.343710 3.610208 4.799896 4.715293 31 C 5.611308 1.354449 4.068829 3.688062 3.682874 32 H 8.006219 6.920111 6.824066 4.796504 3.125377 33 H 6.777332 3.413003 5.101438 4.320110 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249222 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257169 10.606046 6.041051 6.850895 37 H 4.423486 8.746164 11.360714 6.574328 7.303621 38 H 6.770152 10.822074 12.673488 7.979728 8.812390 39 H 7.122453 9.755176 9.735936 5.795221 7.480186 40 H 4.926383 7.377045 7.952746 3.622182 5.632497 41 H 6.561040 4.513746 2.589579 2.251080 3.782800 42 H 8.877449 4.504732 2.597744 5.994053 6.125559 43 H 7.374030 2.555509 4.510054 5.769469 5.444459 44 H 4.150931 2.316398 6.159081 3.361913 2.072229 45 H 3.497182 3.845945 6.772780 2.721318 2.044502 46 H 4.208559 4.651741 5.471372 2.630551 5.189754 47 H 3.463569 4.388964 6.572918 3.945719 5.962608 48 H 4.611335 3.467615 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452107 6.445454 0.000000 9 N 9.194057 11.289192 7.632529 0.000000 10 C 1.321798 1.358184 5.749126 9.975039 0.000000 11 C 2.203554 1.322366 5.676354 11.356401 2.087228 12 C 2.434862 3.603310 3.376454 10.049228 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295819 14 C 4.612014 5.903611 2.477602 10.051376 5.733514 15 C 5.743590 6.945538 3.172207 10.364956 6.792519 16 C 4.717493 6.437261 1.305051 8.894117 5.990986 17 C 6.038065 8.044179 2.306733 7.760541 7.353778 18 C 5.252271 7.378215 1.378668 6.862484 6.559761 19 C 8.260707 10.412929 6.486681 1.163207 9.126222 20 C 5.642869 7.882505 2.462903 5.393135 6.868940 21 C 6.554745 8.806563 3.732658 4.832391 7.735568 22 C 7.280036 9.531832 4.877857 3.510297 8.354279 23 C 7.206580 9.422230 5.089873 2.592217 8.190269 24 C 6.384983 8.561694 4.252117 3.510859 7.372405 25 C 5.551864 7.754290 2.871212 4.833520 6.671738 26 C 4.023916 4.382675 4.427092 11.345553 4.659758 27 C 4.398078 4.502540 5.182016 11.509318 4.788079 28 C 5.483867 5.080344 6.531502 12.822274 5.635631 29 C 6.176473 5.530730 7.208145 13.915481 6.306681 30 C 5.916763 5.429110 6.690576 13.790394 6.209234 31 C 4.909448 4.874156 5.366030 12.572103 5.435024 32 H 2.101052 2.151162 6.370068 9.682547 1.081941 33 H 3.232416 2.149299 6.169744 12.299347 3.147101 34 H 3.261638 5.056507 1.907528 8.163358 4.409254 35 H 5.086753 6.131431 3.322087 10.947835 6.144542 36 H 6.908176 8.932342 3.350784 7.717407 8.207322 37 H 6.921474 9.124516 4.073546 5.635895 8.124809 38 H 8.109805 10.340673 5.835958 3.493170 9.151538 39 H 6.645485 8.712840 4.891961 3.494528 7.514760 40 H 5.142435 7.241763 2.525466 5.647407 6.240635 41 H 4.189416 4.576450 4.923846 10.699614 4.596016 42 H 7.124385 6.257631 8.281162 14.916465 7.132410 43 H 6.713677 6.095001 7.452702 14.704880 6.976500 44 H 3.262705 3.955250 4.086055 10.978986 4.118073 45 H 2.525008 4.187244 2.767007 9.223775 3.752447 46 H 5.647718 6.984984 2.990161 9.638257 6.683347 47 H 6.642694 7.932479 3.470414 10.546369 7.752711 48 H 6.086796 6.954802 4.179248 11.326968 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214494 4.789565 4.817749 3.915583 4.672553 18 C 6.680886 4.387789 4.270168 3.670776 4.346705 19 C 10.393926 8.972059 8.928114 8.919972 9.263387 20 C 7.399986 5.369006 5.282848 4.933551 5.478302 21 C 8.386631 6.411890 6.528380 6.146315 6.769076 22 C 9.268720 7.492012 7.594975 7.344615 7.885200 23 C 9.275043 7.683405 7.629074 7.543388 7.934279 24 C 8.392700 6.839681 6.597963 6.599050 6.872942 25 C 7.414247 5.641177 5.342740 5.237074 5.562512 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751895 3.587976 2.534604 3.622778 3.664327 28 C 4.416127 4.729767 3.809702 4.770120 4.655322 29 C 4.715268 5.090069 4.354538 5.125933 5.093478 30 C 4.372320 4.400175 3.851719 4.424445 4.634195 31 C 3.676390 3.114030 2.564716 3.127938 3.614971 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601235 4.874321 5.925274 34 H 4.413544 2.665743 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131671 5.747489 5.877042 4.951741 5.671675 37 H 8.625552 6.564925 6.820720 6.312900 7.046795 38 H 10.103849 8.352779 8.556534 8.275336 8.863584 39 H 8.645528 7.296844 6.939097 7.074748 7.214824 40 H 6.868789 5.155099 4.627086 4.613640 4.791246 41 H 4.046701 3.828658 2.726203 3.862672 3.817609 42 H 5.547964 6.138367 5.438428 6.176509 6.056793 43 H 5.013812 5.081042 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732846 4.178948 46 H 6.091043 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028544 2.502848 3.717706 1.403228 22 C 5.979266 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764113 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992561 8.553450 12.907453 9.546682 30 C 5.875431 8.224404 7.967954 12.731050 9.097490 31 C 4.534316 6.862769 6.616151 11.491816 7.770047 32 H 6.777138 7.955806 7.073274 8.927366 7.172769 33 H 5.731594 7.623523 7.225563 11.306783 8.092713 34 H 2.423631 4.173433 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741452 2.729871 4.583060 2.163391 38 H 6.866427 5.069176 4.648109 2.675454 3.408065 39 H 6.187451 5.883544 4.634032 2.675956 3.408612 40 H 3.784441 4.035261 2.687820 4.592466 2.152603 41 H 4.888078 7.130899 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616716 43 H 6.521786 8.787395 8.671921 13.627367 9.876298 44 H 3.380032 5.139838 5.009020 9.885452 6.130866 45 H 2.556541 3.927161 3.540191 8.132906 4.485797 46 H 2.766994 4.796203 4.187644 8.573825 5.083996 47 H 2.690435 4.482109 4.395357 9.435818 5.582034 48 H 3.436360 5.706858 5.403216 10.241556 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036480 9.077455 9.031273 7.922561 6.712386 27 C 8.698282 9.605504 9.359302 8.137002 7.052971 28 C 10.081533 10.988731 10.717730 9.473251 8.413844 29 C 10.846831 11.853708 11.708772 10.518602 9.377762 30 C 10.332355 11.439382 11.457456 10.361839 9.131771 31 C 8.978989 10.110014 10.189889 9.146946 7.885048 32 H 7.948453 8.400358 8.132902 7.369509 6.859027 33 H 9.105691 10.072794 10.137516 9.239039 8.180495 34 H 5.103343 5.998943 5.846432 4.729968 3.535819 35 H 6.804418 8.074366 8.403206 7.546280 6.171288 36 H 2.932190 4.252796 5.275705 5.288977 4.291944 37 H 1.085012 2.132905 3.389740 3.875431 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247794 9.040387 8.663089 7.389023 6.406316 42 H 11.923901 12.919675 12.745668 11.534793 10.415946 43 H 11.065119 12.224343 12.325167 11.275106 10.012322 44 H 7.095367 8.254099 8.567408 7.791191 6.554820 45 H 5.426155 6.526816 6.825768 6.107345 4.917482 46 H 6.440751 7.428331 7.307566 6.150643 4.920075 47 H 6.779485 7.936260 8.091765 7.127060 5.814713 48 H 7.831981 8.935015 8.935039 7.822236 6.540021 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627984 5.616687 6.436701 7.198459 7.208003 33 H 3.174155 3.707426 4.121300 4.109427 3.623703 34 H 3.195863 3.611649 4.996593 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302190 8.312497 9.600776 10.033373 9.220648 37 H 8.340761 9.143980 10.514598 11.166469 10.527505 38 H 10.055778 10.629493 12.015085 12.850795 12.390360 39 H 8.144733 8.174149 9.455689 10.593221 10.578457 40 H 5.893490 6.117420 7.455296 8.467900 8.313837 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996887 4.937640 4.995524 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324184 3.653432 4.731986 5.436511 5.219835 47 H 4.007344 4.726428 5.637062 5.957004 5.402465 48 H 2.666407 3.192195 3.926363 4.232193 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472058 0.000000 33 H 3.117166 4.163172 0.000000 34 H 4.434974 5.040312 4.990435 0.000000 35 H 2.835358 7.123706 4.775682 3.474752 0.000000 36 H 7.860925 8.760482 8.544703 5.216189 5.207826 37 H 9.150418 8.403826 9.278506 5.631691 6.818150 38 H 11.044760 9.155415 10.910925 7.022427 8.942672 39 H 9.441219 7.423482 9.517784 5.019204 8.084083 40 H 7.126847 6.494722 7.597347 2.752224 5.630485 41 H 3.369651 5.280840 4.269607 3.172575 4.523808 42 H 3.390748 7.979716 4.876512 6.933496 6.066637 43 H 2.136503 7.996127 4.120423 6.556915 4.579108 44 H 2.813038 5.156231 2.674050 3.644859 2.556627 45 H 4.109387 4.602896 3.785355 2.558479 3.022900 46 H 4.246919 7.426668 6.270241 2.646019 3.063027 47 H 4.426127 8.601575 6.839897 3.874282 2.512202 48 H 3.062285 7.887494 5.749373 3.741843 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312217 0.000000 38 H 4.712216 2.456520 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764149 4.301287 4.959124 2.472274 0.000000 41 H 8.207930 8.804211 10.086101 7.324561 5.426003 42 H 11.096124 12.249520 13.922144 11.567802 9.485742 43 H 9.734639 11.177309 13.144231 11.543738 9.235793 44 H 6.030748 7.107324 9.061391 8.306303 6.113499 45 H 4.832546 5.528721 7.345105 6.678566 4.606648 46 H 5.807122 6.876370 8.453258 6.377338 4.041525 47 H 5.372217 6.965023 8.864982 7.545735 5.158397 48 H 6.703002 8.111955 9.924057 8.087247 5.702681 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995938 4.538483 0.000000 45 H 4.566546 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390633 6.054385 4.766714 4.410454 47 H 4.896113 6.870052 5.981432 4.905123 4.824662 48 H 3.557315 5.128274 4.538815 4.413942 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695215006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000013 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2461 1408. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3152 1521. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000025 0.000000718 0.000000289 2 9 0.000000286 0.000001108 0.000000665 3 9 -0.000000456 0.000000356 -0.000000106 4 8 -0.000000166 -0.000000018 -0.000000178 5 7 0.000000755 -0.000000058 0.000000212 6 7 0.000000794 -0.000000637 0.000000314 7 7 0.000000860 -0.000000519 0.000000301 8 7 -0.000000228 0.000000053 -0.000000070 9 7 -0.000000425 -0.000002050 -0.000001149 10 6 0.000000931 -0.000000834 0.000000244 11 6 0.000000941 -0.000000007 0.000000527 12 6 0.000000463 0.000000111 0.000000366 13 6 0.000000061 0.000000338 0.000000157 14 6 -0.000000189 0.000000642 0.000000179 15 6 -0.000000612 0.000000805 -0.000000018 16 6 -0.000000111 0.000000447 0.000000073 17 6 0.000000002 0.000000274 0.000000082 18 6 -0.000000131 -0.000000070 -0.000000060 19 6 -0.000000330 -0.000001733 -0.000000940 20 6 -0.000000201 -0.000000473 -0.000000312 21 6 -0.000000019 -0.000000641 -0.000000340 22 6 -0.000000077 -0.000001048 -0.000000533 23 6 -0.000000368 -0.000001266 -0.000000759 24 6 -0.000000477 -0.000001134 -0.000000792 25 6 -0.000000395 -0.000000757 -0.000000528 26 6 0.000000002 0.000000519 0.000000267 27 6 -0.000000209 0.000000349 0.000000020 28 6 -0.000000241 0.000000525 0.000000091 29 6 -0.000000108 0.000000914 0.000000332 30 6 0.000000092 0.000001098 0.000000502 31 6 0.000000133 0.000000911 0.000000473 32 1 0.000001034 -0.000001126 0.000000125 33 1 0.000000947 0.000000162 0.000000690 34 1 -0.000000163 -0.000000155 -0.000000140 35 1 -0.000000045 0.000000929 0.000000388 36 1 0.000000032 0.000000260 0.000000142 37 1 0.000000119 -0.000000447 -0.000000127 38 1 0.000000026 -0.000001171 -0.000000507 39 1 -0.000000620 -0.000001337 -0.000000941 40 1 -0.000000522 -0.000000610 -0.000000586 41 1 -0.000000320 0.000000051 -0.000000171 42 1 -0.000000146 0.000001042 0.000000375 43 1 0.000000200 0.000001385 0.000000731 44 1 0.000000638 0.000000466 0.000000571 45 1 0.000000526 0.000000060 0.000000370 46 1 -0.000000794 0.000000539 -0.000000243 47 1 -0.000000788 0.000001030 -0.000000017 48 1 -0.000000677 0.000000997 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 RMS 0.000000605 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 0.000000028 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= -2.09D-11 DEPred=-6.49D-12 R= 3.23D+00 Trust test= 3.23D+00 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 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= -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.35567141D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235419D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 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0.01324 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000105 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.844645D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965471 7.979388 6.699118 2 9 0 -1.993586 10.817060 2.790059 3 9 0 2.391078 9.345643 -0.041700 4 8 0 1.083795 8.428311 4.480285 5 7 0 1.110956 11.214348 5.090828 6 7 0 2.125217 10.941051 5.939610 7 7 0 2.681782 12.650524 4.565854 8 7 0 -0.489284 7.380110 6.492278 9 7 0 3.766234 4.199928 11.972470 10 6 0 3.039715 11.827070 5.584908 11 6 0 1.460315 12.231182 4.281563 12 6 0 -0.109731 10.439017 5.114066 13 6 0 -0.053227 9.196319 4.182439 14 6 0 -1.352499 8.344420 4.379584 15 6 0 -1.369607 7.119276 3.455853 16 6 0 -1.475248 7.895612 5.810158 17 6 0 -2.183637 7.277654 8.054228 18 6 0 -0.864003 7.030442 7.772138 19 6 0 2.981162 4.681985 11.262305 20 6 0 0.123672 6.433771 8.681939 21 6 0 -0.110543 6.363049 10.063673 22 6 0 0.820054 5.787222 10.912890 23 6 0 2.016353 5.273843 10.389999 24 6 0 2.265938 5.345797 9.012364 25 6 0 1.325527 5.921031 8.171988 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188208 9.284995 1.974455 28 6 0 1.302798 9.709724 0.659451 29 6 0 0.338854 10.493382 0.044094 30 6 0 -0.779689 10.860659 0.785681 31 6 0 -0.892153 10.436134 2.099933 32 1 0 3.997090 11.884009 6.085695 33 1 0 0.802717 12.631581 3.522666 34 1 0 0.898809 7.980884 5.329979 35 1 0 -2.210900 8.979282 4.143886 36 1 0 -2.733832 7.069997 8.960796 37 1 0 -1.020631 6.776480 10.485653 38 1 0 0.630886 5.739985 11.979863 39 1 0 3.190909 4.948773 8.607955 40 1 0 1.514038 5.969879 7.105429 41 1 0 1.960921 8.672306 2.421530 42 1 0 0.461933 10.806428 -0.986570 43 1 0 -1.566283 11.471868 0.357106 44 1 0 -0.941651 11.087918 4.835976 45 1 0 -0.251920 10.115138 6.146430 46 1 0 -0.489823 6.497031 3.635494 47 1 0 -2.264912 6.519240 3.637492 48 1 0 -1.371363 7.427248 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927239 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795710 0.000000 5 N 5.446909 3.884528 5.610135 2.852281 0.000000 6 N 5.938300 5.186481 6.196134 3.086754 1.350499 7 N 7.632941 5.326735 5.677702 4.515304 2.192189 8 N 2.556056 5.270861 7.406259 2.760692 4.384770 9 N 9.349247 12.699552 13.141907 9.011522 10.178880 10 C 7.218614 5.845120 6.183602 4.073988 2.083184 11 C 6.596204 4.019174 5.280460 3.826628 1.345701 12 C 4.088694 3.015433 5.833647 2.422627 1.446290 13 C 4.036801 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848502 15 C 3.715554 3.808706 5.597530 2.963480 5.059244 16 C 1.737249 4.233737 7.162075 2.932752 4.268477 17 C 1.714649 6.346259 9.526209 4.977268 5.927364 18 C 2.543235 6.358896 8.775636 4.072377 5.347426 19 C 8.188894 11.583014 12.242485 7.976889 9.179137 20 C 3.982879 7.642661 9.472171 4.749098 6.060093 21 C 4.699298 8.734388 10.829245 6.071736 7.053818 22 C 6.073852 9.959731 11.624695 6.958687 7.964593 23 C 6.764699 10.225750 11.204478 6.763509 8.011901 24 C 6.297186 9.316402 9.899015 5.607058 7.152085 25 C 4.981852 7.997047 8.962591 4.469178 6.128523 26 C 5.267917 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595378 4.078214 1.344813 4.035932 4.683780 29 C 7.843984 3.617370 2.352932 4.949671 5.156109 30 C 6.931674 2.343710 3.610207 4.799895 4.715287 31 C 5.611305 1.354449 4.068829 3.688062 3.682868 32 H 8.006224 6.920101 6.824042 4.796507 3.125377 33 H 6.777314 3.412991 5.101469 4.320130 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249230 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257166 10.606046 6.041050 6.850890 37 H 4.423487 8.746147 11.360701 6.574314 7.303593 38 H 6.770153 10.822063 12.673477 7.979718 8.812373 39 H 7.122451 9.755189 9.735951 5.795237 7.480229 40 H 4.926380 7.377059 7.952763 3.622206 5.632544 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994052 6.125553 43 H 7.374027 2.555508 4.510054 5.769469 5.444452 44 H 4.150916 2.316400 6.159085 3.361913 2.072228 45 H 3.497178 3.845949 6.772778 2.721316 2.044502 46 H 4.208563 4.651743 5.471375 2.630549 5.189756 47 H 3.463577 4.388965 6.572919 3.945718 5.962609 48 H 4.611339 3.467618 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452118 6.445466 0.000000 9 N 9.194078 11.289223 7.632528 0.000000 10 C 1.321798 1.358184 5.749139 9.975072 0.000000 11 C 2.203554 1.322365 5.676362 11.356423 2.087228 12 C 2.434862 3.603310 3.376454 10.049231 3.473816 13 C 3.298083 4.422534 2.970542 10.011832 4.295819 14 C 4.612015 5.903614 2.477602 10.051375 5.733516 15 C 5.743588 6.945543 3.172204 10.364951 6.792520 16 C 4.717500 6.437264 1.305051 8.894116 5.990992 17 C 6.038072 8.044177 2.306734 7.760540 7.353784 18 C 5.252281 7.378223 1.378668 6.862484 6.559773 19 C 8.260728 10.412957 6.486681 1.163207 9.126253 20 C 5.642883 7.882519 2.462903 5.393134 6.868958 21 C 6.554740 8.806556 3.732656 4.832391 7.735566 22 C 7.280036 9.531831 4.877855 3.510297 8.354283 23 C 7.206599 9.422255 5.089872 2.592218 8.190296 24 C 6.385020 8.561741 4.252118 3.510859 7.372454 25 C 5.551901 7.754334 2.871214 4.833520 6.671785 26 C 4.023905 4.382673 4.427092 11.345555 4.659749 27 C 4.398063 4.502543 5.182016 11.509319 4.788068 28 C 5.483850 5.080343 6.531503 12.822276 5.635615 29 C 6.176456 5.530723 7.208145 13.915482 6.306664 30 C 5.916750 5.429099 6.690576 13.790395 6.209218 31 C 4.909438 4.874146 5.366030 12.572104 5.435011 32 H 2.101052 2.151162 6.370084 9.682588 1.081941 33 H 3.232416 2.149299 6.169749 12.299365 3.147101 34 H 3.261643 5.056523 1.907529 8.163359 4.409265 35 H 5.086754 6.131428 3.322087 10.947835 6.144542 36 H 6.908183 8.932339 3.350784 7.717404 8.207327 37 H 6.921453 9.124487 4.073541 5.635896 8.124787 38 H 8.109794 10.340660 5.835955 3.493170 9.151530 39 H 6.645537 8.712908 4.891964 3.494528 7.514828 40 H 5.142492 7.241828 2.525470 5.647407 6.240701 41 H 4.189401 4.576460 4.923847 10.699615 4.596009 42 H 7.124367 6.257622 8.281162 14.916467 7.132391 43 H 6.713665 6.094986 7.452701 14.704882 6.976483 44 H 3.262707 3.955246 4.086051 10.978986 4.118073 45 H 2.525012 4.187244 2.767007 9.223774 3.752450 46 H 5.647716 6.984993 2.990158 9.638250 6.683350 47 H 6.642694 7.932482 3.470412 10.546364 7.752713 48 H 6.086790 6.954803 4.179246 11.326962 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901003 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969526 2.522589 1.504339 2.481252 17 C 7.214487 4.789557 4.817746 3.915583 4.672556 18 C 6.680888 4.387785 4.270167 3.670775 4.346705 19 C 10.393945 8.972061 8.928115 8.919971 9.263383 20 C 7.399993 5.369003 5.282847 4.933551 5.478301 21 C 8.386618 6.411874 6.528371 6.146312 6.769077 22 C 9.268713 7.492000 7.594968 7.344613 7.885200 23 C 9.275059 7.683406 7.629075 7.543387 7.934275 24 C 8.392736 6.839695 6.597971 6.599051 6.872934 25 C 7.414281 5.641192 5.342750 5.237075 5.562505 26 C 3.319162 2.518453 1.525002 2.538019 2.997949 27 C 3.751907 3.587975 2.534604 3.622778 3.664328 28 C 4.416135 4.729767 3.809702 4.770120 4.655324 29 C 4.715270 5.090069 4.354538 5.125933 5.093480 30 C 4.372316 4.400176 3.851719 4.424445 4.634196 31 C 3.676386 3.114031 2.564716 3.127938 3.614973 32 H 3.132196 4.460723 5.220261 6.637591 7.643310 33 H 1.081055 2.858750 3.601244 4.874322 5.925282 34 H 4.413559 2.665744 1.923670 2.470586 3.066011 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131662 5.747481 5.877040 4.951741 5.671679 37 H 8.625519 6.564896 6.820704 6.312895 7.046799 38 H 10.103831 8.352759 8.556522 8.275333 8.863586 39 H 8.645583 7.296867 6.939111 7.074751 7.214814 40 H 6.868843 5.155128 4.627105 4.613643 4.791234 41 H 4.046718 3.828658 2.726203 3.862673 3.817610 42 H 5.547965 6.138368 5.438428 6.176509 6.056795 43 H 5.013803 5.081043 4.701132 5.099703 5.346586 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299564 1.091280 2.177377 2.732849 4.178950 46 H 6.091053 4.227280 2.788534 2.170420 1.092464 47 H 6.849702 4.710597 3.515007 2.171285 1.092981 48 H 5.882896 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722665 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327709 5.206822 4.270279 1.429010 2.800917 24 C 5.545463 4.944574 3.764667 2.452433 2.425319 25 C 4.161917 3.764110 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756190 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546681 30 C 5.875430 8.224402 7.967952 12.731051 9.097489 31 C 4.534315 6.862766 6.616150 11.491817 7.770046 32 H 6.777147 7.955817 7.073290 8.927404 7.172792 33 H 5.731592 7.623510 7.225561 11.306799 8.092716 34 H 2.423632 4.173432 3.158320 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607625 2.940727 37 H 4.829015 2.741456 2.729870 4.583061 2.163391 38 H 6.866425 5.069179 4.648109 2.675454 3.408064 39 H 6.187452 5.883540 4.634031 2.675956 3.408612 40 H 3.784443 4.035256 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753094 6.897771 42 H 7.643366 10.059192 9.629702 13.924448 10.616715 43 H 6.521785 8.787392 8.671919 13.627368 9.876297 44 H 3.380025 5.139824 5.009011 9.885451 6.130859 45 H 2.556541 3.927154 3.540187 8.132905 4.485793 46 H 2.766994 4.796206 4.187644 8.573819 5.083993 47 H 2.690436 4.482115 4.395358 9.435813 5.582033 48 H 3.436360 5.706861 5.403216 10.241551 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036472 9.077448 9.031274 7.922570 6.712395 27 C 8.698274 9.605497 9.359303 8.137011 7.052980 28 C 10.081526 10.988725 10.717731 9.473260 8.413852 29 C 10.846824 11.853701 11.708772 10.518610 9.377770 30 C 10.332347 11.439376 11.457456 10.361847 9.131779 31 C 8.978980 10.110007 10.189889 9.146954 7.885055 32 H 7.948456 8.400368 8.132936 7.369565 6.859079 33 H 9.105675 10.072783 10.137529 9.239072 8.180526 34 H 5.103336 5.998937 5.846433 4.729977 3.535830 35 H 6.804415 8.074364 8.403206 7.546282 6.171290 36 H 2.932193 4.252798 5.275703 5.288972 4.291939 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247787 9.040381 8.663090 7.389032 6.406325 42 H 11.923893 12.919669 12.745668 11.534800 10.415953 43 H 11.065111 12.224337 12.325167 11.275113 10.012330 44 H 7.095346 8.254082 8.567405 7.791200 6.554829 45 H 5.426136 6.526800 6.825765 6.107356 4.917494 46 H 6.440752 7.428331 7.307561 6.150633 4.920066 47 H 6.779491 7.936264 8.091761 7.127049 5.814702 48 H 7.831981 8.935015 8.935034 7.822229 6.540014 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627972 5.616670 6.436680 7.198436 7.207983 33 H 3.174170 3.707452 4.121326 4.109444 3.623708 34 H 3.195862 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059845 4.106761 36 H 7.302188 8.312496 9.600775 10.033372 9.220646 37 H 8.340746 9.143965 10.514584 11.166455 10.527489 38 H 10.055767 10.629482 12.015074 12.850784 12.390349 39 H 8.144748 8.174165 9.455704 10.593235 10.578470 40 H 5.893508 6.117438 7.455313 8.467915 8.313852 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995528 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324186 3.653434 4.731989 5.436514 5.219838 47 H 4.007345 4.726429 5.637062 5.957005 5.402465 48 H 2.666408 3.192195 3.926364 4.232195 3.842984 31 32 33 34 35 31 C 0.000000 32 H 6.472043 0.000000 33 H 3.117169 4.163172 0.000000 34 H 4.434974 5.040322 4.990451 0.000000 35 H 2.835357 7.123707 4.775677 3.474753 0.000000 36 H 7.860922 8.760493 8.544686 5.216189 5.207827 37 H 9.150402 8.403809 9.278469 5.631679 6.818144 38 H 11.044748 9.155412 10.910903 7.022418 8.942669 39 H 9.441233 7.423559 9.517835 5.019218 8.084087 40 H 7.126862 6.494793 7.597397 2.752247 5.630489 41 H 3.369651 5.280826 4.269637 3.172574 4.523807 42 H 3.390748 7.979690 4.876529 6.933496 6.066636 43 H 2.136503 7.996107 4.120421 6.556915 4.579107 44 H 2.813041 5.156232 2.674042 3.644859 2.556624 45 H 4.109389 4.602899 3.785351 2.558478 3.022905 46 H 4.246922 7.426669 6.270255 2.646015 3.063027 47 H 4.426128 8.601576 6.839901 3.874280 2.512201 48 H 3.062286 7.887489 5.749383 3.741839 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312228 0.000000 38 H 4.712220 2.456520 0.000000 39 H 6.302908 4.960175 4.306913 0.000000 40 H 4.764142 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804197 10.086091 7.324577 5.426023 42 H 11.096123 12.249505 13.922133 11.567816 9.485757 43 H 9.734636 11.177293 13.144220 11.543751 9.235807 44 H 6.030733 7.107291 9.061367 8.306322 6.113521 45 H 4.832538 5.528689 7.345083 6.678586 4.606675 46 H 5.807126 6.876374 8.453260 6.377324 4.041509 47 H 5.372223 6.965035 8.864989 7.545718 5.158376 48 H 6.703006 8.111958 9.924058 8.087238 5.702671 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995943 4.538487 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494521 6.390636 6.054387 4.766712 4.410453 47 H 4.896113 6.870053 5.981433 4.905119 4.824664 48 H 3.557314 5.128276 4.538817 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693325367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000012 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 2746. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2746. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2296 2094. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000711 0.000000321 2 9 0.000000344 0.000001090 0.000000671 3 9 -0.000000427 0.000000344 -0.000000116 4 8 -0.000000135 -0.000000066 -0.000000038 5 7 0.000000689 -0.000000163 0.000000443 6 7 0.000000692 -0.000000548 0.000000106 7 7 0.000001122 -0.000000462 0.000000415 8 7 -0.000000164 0.000000039 -0.000000051 9 7 -0.000000435 -0.000002036 -0.000001163 10 6 0.000000931 -0.000000782 0.000000268 11 6 0.000000867 -0.000000225 0.000000450 12 6 0.000000514 0.000000224 0.000000384 13 6 0.000000014 0.000000310 0.000000163 14 6 -0.000000165 0.000000659 0.000000160 15 6 -0.000000657 0.000000820 -0.000000040 16 6 -0.000000185 0.000000458 0.000000145 17 6 -0.000000010 0.000000250 0.000000103 18 6 -0.000000115 -0.000000049 -0.000000137 19 6 -0.000000199 -0.000001814 -0.000000810 20 6 -0.000000199 -0.000000479 -0.000000359 21 6 -0.000000056 -0.000000651 -0.000000339 22 6 -0.000000259 -0.000000992 -0.000000459 23 6 -0.000000332 -0.000001275 -0.000000817 24 6 -0.000000422 -0.000001120 -0.000000897 25 6 -0.000000454 -0.000000684 -0.000000564 26 6 -0.000000033 0.000000537 0.000000184 27 6 -0.000000213 0.000000344 0.000000029 28 6 -0.000000262 0.000000546 0.000000064 29 6 -0.000000105 0.000000899 0.000000327 30 6 0.000000071 0.000001096 0.000000554 31 6 0.000000113 0.000000906 0.000000463 32 1 0.000001015 -0.000001121 0.000000122 33 1 0.000000907 0.000000210 0.000000607 34 1 -0.000000169 -0.000000116 -0.000000178 35 1 -0.000000023 0.000000936 0.000000386 36 1 -0.000000000 0.000000277 0.000000116 37 1 0.000000132 -0.000000497 -0.000000123 38 1 0.000000018 -0.000001200 -0.000000481 39 1 -0.000000584 -0.000001320 -0.000000941 40 1 -0.000000491 -0.000000602 -0.000000546 41 1 -0.000000338 0.000000061 -0.000000174 42 1 -0.000000148 0.000001051 0.000000362 43 1 0.000000205 0.000001390 0.000000721 44 1 0.000000639 0.000000460 0.000000602 45 1 0.000000527 0.000000037 0.000000309 46 1 -0.000000782 0.000000536 -0.000000236 47 1 -0.000000776 0.000001032 -0.000000023 48 1 -0.000000678 0.000000980 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002036 RMS 0.000000605 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 0.000000034 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= 7.41D-11 DEPred=-5.84D-12 R=-1.27D+01 Trust test=-1.27D+01 RLast= 5.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 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 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-2.31376026D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235425D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85603 A3 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14387 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15706 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 -0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 -0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11911 -0.00000 0.00000 -0.00000 -0.00000 2.11911 A80 2.08132 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08307 -0.00000 0.00000 -0.00000 -0.00000 2.08307 A82 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 A83 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14198 -0.00000 0.00000 -0.00000 -0.00000 3.14198 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11675 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11245 0.00000 0.00000 -0.00000 -0.00000 -3.11245 D5 1.28153 0.00000 0.00000 -0.00000 -0.00000 1.28153 D6 -0.82131 -0.00000 0.00000 -0.00000 -0.00000 -0.82131 D7 -2.92051 0.00000 0.00000 -0.00000 -0.00000 -2.92051 D8 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11642 0.00000 0.00000 -0.00000 -0.00000 3.11641 D10 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D11 -3.13235 -0.00000 0.00000 -0.00000 -0.00000 -3.13235 D12 -3.11433 -0.00000 0.00000 0.00000 0.00000 -3.11433 D13 0.03879 0.00000 0.00000 0.00000 0.00000 0.03879 D14 -1.55500 -0.00000 0.00000 -0.00001 -0.00001 -1.55501 D15 2.58201 -0.00000 0.00000 -0.00001 -0.00001 2.58199 D16 0.54352 -0.00000 0.00000 -0.00001 -0.00001 0.54350 D17 1.55412 -0.00000 0.00000 -0.00002 -0.00002 1.55411 D18 -0.59206 -0.00000 0.00000 -0.00002 -0.00002 -0.59207 D19 -2.63055 -0.00000 0.00000 -0.00002 -0.00002 -2.63057 D20 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D25 3.13150 0.00000 0.00000 -0.00000 -0.00000 3.13150 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12395 D28 0.01391 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14158 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13969 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11695 -0.00000 0.00000 -0.00000 -0.00000 -3.11695 D88 0.01525 -0.00000 0.00000 -0.00000 -0.00000 0.01525 D89 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D91 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D92 -3.13162 -0.00000 0.00000 -0.00000 -0.00000 -3.13162 D93 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D94 0.00358 -0.00000 0.00000 -0.00000 -0.00000 0.00358 D95 -0.00368 -0.00000 0.00000 0.00000 0.00000 -0.00368 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13291 -0.00000 0.00000 0.00000 0.00000 -3.13291 D99 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D100 0.00489 -0.00000 0.00000 0.00000 0.00000 0.00489 D101 -3.12897 -0.00000 0.00000 0.00000 0.00000 -3.12897 D102 0.01324 -0.00000 0.00000 0.00000 0.00000 0.01324 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-9.973322D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979384 6.699118 2 9 0 -1.993587 10.817065 2.790059 3 9 0 2.391067 9.345634 -0.041707 4 8 0 1.083792 8.428312 4.480284 5 7 0 1.110963 11.214343 5.090829 6 7 0 2.125213 10.941047 5.939626 7 7 0 2.681809 12.650496 4.565853 8 7 0 -0.489285 7.380117 6.492280 9 7 0 3.766243 4.199944 11.972471 10 6 0 3.039723 11.827053 5.584923 11 6 0 1.460342 12.231161 4.281553 12 6 0 -0.109730 10.439021 5.114063 13 6 0 -0.053230 9.196322 4.182438 14 6 0 -1.352503 8.344425 4.379587 15 6 0 -1.369617 7.119282 3.455855 16 6 0 -1.475251 7.895617 5.810160 17 6 0 -2.183640 7.277648 8.054227 18 6 0 -0.864004 7.030442 7.772139 19 6 0 2.981169 4.681998 11.262306 20 6 0 0.123672 6.433773 8.681940 21 6 0 -0.110559 6.363017 10.063669 22 6 0 0.820040 5.787192 10.912886 23 6 0 2.016357 5.273852 10.390000 24 6 0 2.265958 5.345840 9.012369 25 6 0 1.325545 5.921070 8.171993 26 6 0 0.071669 9.646019 2.730610 27 6 0 1.188201 9.284992 1.974451 28 6 0 1.302790 9.709719 0.659447 29 6 0 0.338846 10.493378 0.044090 30 6 0 -0.779694 10.860659 0.785679 31 6 0 -0.892157 10.436136 2.099932 32 1 0 3.997093 11.883990 6.085720 33 1 0 0.802756 12.631556 3.522643 34 1 0 0.898805 7.980888 5.329980 35 1 0 -2.210903 8.979290 4.143890 36 1 0 -2.733837 7.069988 8.960794 37 1 0 -1.020662 6.776416 10.485646 38 1 0 0.630859 5.739929 11.979855 39 1 0 3.190943 4.948845 8.607964 40 1 0 1.514068 5.969944 7.105437 41 1 0 1.960913 8.672301 2.421525 42 1 0 0.461924 10.806423 -0.986575 43 1 0 -1.566287 11.471871 0.357105 44 1 0 -0.941645 11.087927 4.835970 45 1 0 -0.251924 10.115144 6.146427 46 1 0 -0.489834 6.497036 3.635493 47 1 0 -2.264923 6.519248 3.637497 48 1 0 -1.371375 7.427255 2.407453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927245 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639108 4.246559 4.795711 0.000000 5 N 5.446917 3.884534 5.610139 2.852275 0.000000 6 N 5.938298 5.186487 6.196157 3.086758 1.350499 7 N 7.632951 5.326748 5.677698 4.515287 2.192189 8 N 2.556056 5.270862 7.406259 2.760691 4.384764 9 N 9.349248 12.699552 13.141906 9.011521 10.178865 10 C 7.218615 5.845131 6.183620 4.073983 2.083184 11 C 6.596218 4.019185 5.280444 3.826610 1.345701 12 C 4.088704 3.015432 5.833647 2.422627 1.446290 13 C 4.036805 2.886263 4.882651 1.404054 2.500585 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715548 3.808704 5.597529 2.963483 5.059243 16 C 1.737249 4.233738 7.162074 2.932752 4.268475 17 C 1.714648 6.346263 9.526209 4.977270 5.927370 18 C 2.543235 6.358898 8.775636 4.072378 5.347424 19 C 8.188896 11.583014 12.242484 7.976887 9.179125 20 C 3.982879 7.642663 9.472171 4.749098 6.060088 21 C 4.699297 8.734400 10.829255 6.071747 7.053838 22 C 6.073851 9.959740 11.624703 6.958696 7.964606 23 C 6.764700 10.225750 11.204477 6.763508 8.011890 24 C 6.297188 9.316393 9.899004 5.607045 7.152050 25 C 4.981853 7.997037 8.962579 4.469163 6.128487 26 C 5.267920 2.374904 3.627062 2.359780 3.018345 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595379 4.078214 1.344813 4.035933 4.683785 29 C 7.843985 3.617370 2.352932 4.949672 5.156115 30 C 6.931678 2.343710 3.610208 4.799896 4.715294 31 C 5.611309 1.354449 4.068829 3.688062 3.682874 32 H 8.006220 6.920112 6.824070 4.796505 3.125377 33 H 6.777335 3.413003 5.101432 4.320106 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249221 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257170 10.606046 6.041051 6.850897 37 H 4.423485 8.746170 11.360719 6.574334 7.303634 38 H 6.770152 10.822078 12.673492 7.979732 8.812400 39 H 7.122454 9.755172 9.735931 5.795215 7.480175 40 H 4.926384 7.377040 7.952740 3.622174 5.632483 41 H 6.561040 4.513746 2.589579 2.251080 3.782800 42 H 8.877449 4.504732 2.597744 5.994053 6.125560 43 H 7.374031 2.555509 4.510054 5.769469 5.444459 44 H 4.150934 2.316398 6.159081 3.361913 2.072229 45 H 3.497185 3.845945 6.772780 2.721318 2.044502 46 H 4.208558 4.651740 5.471371 2.630551 5.189754 47 H 3.463567 4.388964 6.572917 3.945720 5.962608 48 H 4.611333 3.467615 4.882062 3.365500 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452106 6.445453 0.000000 9 N 9.194057 11.289190 7.632529 0.000000 10 C 1.321798 1.358184 5.749125 9.975038 0.000000 11 C 2.203554 1.322366 5.676354 11.356401 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298088 4.422529 2.970542 10.011832 4.295819 14 C 4.612014 5.903611 2.477602 10.051377 5.733514 15 C 5.743591 6.945537 3.172207 10.364957 6.792519 16 C 4.717493 6.437260 1.305051 8.894117 5.990986 17 C 6.038067 8.044181 2.306733 7.760541 7.353780 18 C 5.252272 7.378216 1.378668 6.862485 6.559762 19 C 8.260707 10.412927 6.486681 1.163207 9.126221 20 C 5.642869 7.882505 2.462903 5.393135 6.868940 21 C 6.554752 8.806572 3.732659 4.832391 7.735576 22 C 7.280042 9.531839 4.877857 3.510297 8.354286 23 C 7.206579 9.422229 5.089873 2.592218 8.190268 24 C 6.384975 8.561684 4.252116 3.510859 7.372396 25 C 5.551856 7.754281 2.871211 4.833520 6.671729 26 C 4.023918 4.382674 4.427092 11.345554 4.659759 27 C 4.398081 4.502538 5.182016 11.509318 4.788081 28 C 5.483871 5.080342 6.531502 12.822275 5.635633 29 C 6.176475 5.530730 7.208145 13.915482 6.306683 30 C 5.916765 5.429110 6.690577 13.790395 6.209236 31 C 4.909450 4.874156 5.366030 12.572104 5.435025 32 H 2.101052 2.151162 6.370067 9.682546 1.081941 33 H 3.232416 2.149299 6.169743 12.299347 3.147101 34 H 3.261639 5.056504 1.907528 8.163359 4.409253 35 H 5.086753 6.131430 3.322087 10.947835 6.144542 36 H 6.908178 8.932346 3.350784 7.717408 8.207324 37 H 6.921487 9.124531 4.073547 5.635895 8.124823 38 H 8.109815 10.340685 5.835959 3.493171 9.151550 39 H 6.645472 8.712824 4.891960 3.494529 7.514744 40 H 5.142420 7.241746 2.525465 5.647407 6.240618 41 H 4.189419 4.576448 4.923846 10.699614 4.596018 42 H 7.124388 6.257631 8.281162 14.916466 7.132413 43 H 6.713679 6.095002 7.452702 14.704881 6.976502 44 H 3.262705 3.955250 4.086056 10.978987 4.118073 45 H 2.525007 4.187244 2.767008 9.223776 3.752447 46 H 5.647719 6.984982 2.990162 9.638258 6.683348 47 H 6.642695 7.932478 3.470414 10.546370 7.752711 48 H 6.086798 6.954800 4.179249 11.326969 6.993735 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392782 1.554162 0.000000 14 C 4.798794 2.543870 1.566112 0.000000 15 C 5.900996 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214497 4.789567 4.817750 3.915583 4.672552 18 C 6.680887 4.387791 4.270169 3.670776 4.346705 19 C 10.393925 8.972060 8.928114 8.919973 9.263388 20 C 7.399986 5.369007 5.282848 4.933551 5.478302 21 C 8.386639 6.411896 6.528383 6.146316 6.769075 22 C 9.268726 7.492018 7.594978 7.344616 7.885199 23 C 9.275043 7.683406 7.629075 7.543388 7.934280 24 C 8.392692 6.839677 6.597960 6.599049 6.872943 25 C 7.414239 5.641173 5.342737 5.237073 5.562514 26 C 3.319156 2.518453 1.525002 2.538018 2.997947 27 C 3.751892 3.587976 2.534604 3.622778 3.664326 28 C 4.416124 4.729767 3.809702 4.770120 4.655322 29 C 4.715266 5.090069 4.354538 5.125933 5.093477 30 C 4.372319 4.400175 3.851719 4.424445 4.634194 31 C 3.676389 3.114030 2.564716 3.127938 3.614971 32 H 3.132196 4.460722 5.220264 6.637589 7.643311 33 H 1.081055 2.858751 3.601232 4.874319 5.925271 34 H 4.413541 2.665743 1.923669 2.470586 3.066015 35 H 4.906287 2.736234 2.168904 1.093369 2.154248 36 H 8.131675 5.747492 5.877043 4.951740 5.671673 37 H 8.625566 6.564936 6.820726 6.312902 7.046793 38 H 10.103860 8.352787 8.556538 8.275337 8.863583 39 H 8.645515 7.296836 6.939092 7.074747 7.214827 40 H 6.868773 5.155089 4.627080 4.613638 4.791249 41 H 4.046698 3.828658 2.726203 3.862672 3.817609 42 H 5.547962 6.138367 5.438428 6.176509 6.056793 43 H 5.013811 5.081042 4.701132 5.099704 5.346584 44 H 2.717334 1.091099 2.189647 2.811386 4.223509 45 H 3.299566 1.091280 2.177376 2.732846 4.178949 46 H 6.091040 4.227281 2.788534 2.170420 1.092464 47 H 6.849697 4.710597 3.515007 2.171285 1.092981 48 H 5.882890 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699282 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028543 2.502848 3.717706 1.403228 22 C 5.979266 4.406300 3.774383 2.452352 2.424895 23 C 6.327709 5.206823 4.270279 1.429011 2.800918 24 C 5.545462 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764113 2.486908 3.718390 1.402643 26 C 3.865294 6.247920 5.756191 10.290604 6.763102 27 C 4.872063 7.236188 6.550398 10.519816 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992561 8.553450 12.907454 9.546682 30 C 5.875431 8.224405 7.967954 12.731051 9.097490 31 C 4.534316 6.862769 6.616152 11.491816 7.770047 32 H 6.777138 7.955808 7.073274 8.927364 7.172769 33 H 5.731594 7.623527 7.225565 11.306783 8.092714 34 H 2.423631 4.173433 3.158320 7.100099 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607628 2.940729 37 H 4.829020 2.741450 2.729871 4.583060 2.163392 38 H 6.866427 5.069175 4.648109 2.675454 3.408065 39 H 6.187450 5.883545 4.634032 2.675957 3.408612 40 H 3.784440 4.035262 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269364 9.753094 6.897771 42 H 7.643366 10.059193 9.629703 13.924448 10.616716 43 H 6.521786 8.787396 8.671921 13.627367 9.876298 44 H 3.380033 5.139841 5.009022 9.885453 6.130868 45 H 2.556542 3.927164 3.540193 8.132907 4.485799 46 H 2.766994 4.796202 4.187644 8.573826 5.083996 47 H 2.690435 4.482107 4.395356 9.435819 5.582033 48 H 3.436360 5.706857 5.403216 10.241557 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036483 9.077458 9.031274 7.922559 6.712383 27 C 8.698285 9.605507 9.359302 8.137000 7.052968 28 C 10.081536 10.988734 10.717731 9.473249 8.413841 29 C 10.846834 11.853710 11.708772 10.518600 9.377759 30 C 10.332359 11.439385 11.457456 10.361837 9.131769 31 C 8.978992 10.110017 10.189889 9.146944 7.885045 32 H 7.948461 8.400365 8.132900 7.369498 6.859017 33 H 9.105699 10.072800 10.137516 9.239032 8.180488 34 H 5.103346 5.998945 5.846432 4.729966 3.535816 35 H 6.804419 8.074367 8.403207 7.546279 6.171287 36 H 2.932188 4.252795 5.275706 5.288979 4.291945 37 H 1.085012 2.132904 3.389739 3.875431 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247797 9.040390 8.663089 7.389020 6.406312 42 H 11.923904 12.919678 12.745668 11.534790 10.415943 43 H 11.065122 12.224346 12.325168 11.275104 10.012320 44 H 7.095373 8.254104 8.567409 7.791187 6.554816 45 H 5.426162 6.526822 6.825769 6.107341 4.917477 46 H 6.440750 7.428330 7.307567 6.150645 4.920078 47 H 6.779482 7.936258 8.091765 7.127063 5.814716 48 H 7.831980 8.935015 8.935039 7.822238 6.540022 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627986 5.616690 6.436705 7.198462 7.208005 33 H 3.174151 3.707419 4.121293 4.109422 3.623699 34 H 3.195863 3.611649 4.996593 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302191 8.312497 9.600776 10.033374 9.220649 37 H 8.340767 9.143985 10.514603 11.166475 10.527510 38 H 10.055783 10.629497 12.015089 12.850799 12.390364 39 H 8.144728 8.174144 9.455684 10.593216 10.578452 40 H 5.893484 6.117414 7.455290 8.467894 8.313831 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996887 4.937640 4.995524 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438010 46 H 3.324184 3.653431 4.731985 5.436510 5.219834 47 H 4.007344 4.726428 5.637061 5.957004 5.402464 48 H 2.666407 3.192195 3.926363 4.232193 3.842981 31 32 33 34 35 31 C 0.000000 32 H 6.472059 0.000000 33 H 3.117163 4.163172 0.000000 34 H 4.434974 5.040311 4.990432 0.000000 35 H 2.835358 7.123707 4.775682 3.474752 0.000000 36 H 7.860926 8.760484 8.544707 5.216190 5.207826 37 H 9.150424 8.403840 9.278520 5.631696 6.818152 38 H 11.044764 9.155427 10.910936 7.022431 8.942674 39 H 9.441215 7.423464 9.517771 5.019199 8.084082 40 H 7.126842 6.494704 7.597332 2.752216 5.630483 41 H 3.369651 5.280843 4.269601 3.172575 4.523807 42 H 3.390748 7.979719 4.876507 6.933496 6.066637 43 H 2.136503 7.996129 4.120421 6.556915 4.579108 44 H 2.813038 5.156231 2.674052 3.644859 2.556627 45 H 4.109387 4.602895 3.785356 2.558479 3.022899 46 H 4.246919 7.426668 6.270237 2.646020 3.063027 47 H 4.426127 8.601575 6.839894 3.874282 2.512202 48 H 3.062284 7.887496 5.749370 3.741843 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312213 0.000000 38 H 4.712214 2.456519 0.000000 39 H 6.302916 4.960174 4.306913 0.000000 40 H 4.764152 4.301287 4.959124 2.472274 0.000000 41 H 8.207930 8.804216 10.086105 7.324555 5.425996 42 H 11.096124 12.249525 13.922148 11.567797 9.485737 43 H 9.734640 11.177314 13.144236 11.543733 9.235788 44 H 6.030751 7.107335 9.061399 8.306296 6.113490 45 H 4.832549 5.528733 7.345114 6.678558 4.606638 46 H 5.807121 6.876368 8.453256 6.377341 4.041530 47 H 5.372214 6.965018 8.864978 7.545739 5.158403 48 H 6.703001 8.111954 9.924056 8.087249 5.702683 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995938 4.538483 0.000000 45 H 4.566546 7.201886 6.089706 1.771813 0.000000 46 H 3.494518 6.390632 6.054384 4.766714 4.410454 47 H 4.896112 6.870051 5.981432 4.905123 4.824662 48 H 3.557314 5.128274 4.538814 4.413942 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1694931655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000018 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1123. 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 3.77D-15 for 1123. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2820 2699. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000021 0.000000710 0.000000304 2 9 0.000000279 0.000001110 0.000000670 3 9 -0.000000458 0.000000358 -0.000000105 4 8 -0.000000153 -0.000000025 -0.000000186 5 7 0.000000649 -0.000000173 0.000000235 6 7 0.000000829 -0.000000598 0.000000304 7 7 0.000000952 -0.000000568 0.000000406 8 7 -0.000000233 0.000000079 -0.000000149 9 7 -0.000000432 -0.000002043 -0.000001155 10 6 0.000000938 -0.000000762 0.000000167 11 6 0.000000992 0.000000031 0.000000554 12 6 0.000000458 0.000000105 0.000000366 13 6 0.000000059 0.000000349 0.000000162 14 6 -0.000000198 0.000000653 0.000000197 15 6 -0.000000605 0.000000799 -0.000000014 16 6 -0.000000058 0.000000425 0.000000076 17 6 -0.000000065 0.000000281 0.000000097 18 6 -0.000000168 -0.000000052 -0.000000071 19 6 -0.000000421 -0.000001681 -0.000001024 20 6 -0.000000178 -0.000000490 -0.000000268 21 6 -0.000000027 -0.000000644 -0.000000314 22 6 0.000000021 -0.000001095 -0.000000562 23 6 -0.000000349 -0.000001278 -0.000000728 24 6 -0.000000479 -0.000001149 -0.000000693 25 6 -0.000000358 -0.000000773 -0.000000540 26 6 -0.000000010 0.000000527 0.000000263 27 6 -0.000000202 0.000000350 0.000000008 28 6 -0.000000240 0.000000521 0.000000099 29 6 -0.000000115 0.000000920 0.000000336 30 6 0.000000104 0.000001093 0.000000490 31 6 0.000000139 0.000000907 0.000000476 32 1 0.000000996 -0.000001133 0.000000106 33 1 0.000000899 0.000000179 0.000000646 34 1 -0.000000168 -0.000000159 -0.000000134 35 1 -0.000000045 0.000000928 0.000000384 36 1 0.000000048 0.000000262 0.000000139 37 1 0.000000118 -0.000000434 -0.000000131 38 1 0.000000026 -0.000001163 -0.000000515 39 1 -0.000000634 -0.000001336 -0.000000941 40 1 -0.000000532 -0.000000608 -0.000000599 41 1 -0.000000315 0.000000051 -0.000000171 42 1 -0.000000145 0.000001041 0.000000376 43 1 0.000000199 0.000001383 0.000000734 44 1 0.000000638 0.000000472 0.000000559 45 1 0.000000529 0.000000062 0.000000375 46 1 -0.000000795 0.000000538 -0.000000245 47 1 -0.000000789 0.000001031 -0.000000016 48 1 -0.000000677 0.000001001 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000033 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= -6.09D-11 DEPred=-9.97D-12 R= 6.11D+00 Trust test= 6.11D+00 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-2.18025219D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85603 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.579377D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965472 7.979387 6.699118 2 9 0 -1.993586 10.817060 2.790059 3 9 0 2.391078 9.345643 -0.041700 4 8 0 1.083795 8.428311 4.480285 5 7 0 1.110956 11.214348 5.090828 6 7 0 2.125217 10.941050 5.939610 7 7 0 2.681782 12.650523 4.565854 8 7 0 -0.489284 7.380110 6.492278 9 7 0 3.766234 4.199929 11.972470 10 6 0 3.039716 11.827069 5.584909 11 6 0 1.460316 12.231181 4.281563 12 6 0 -0.109731 10.439017 5.114066 13 6 0 -0.053227 9.196319 4.182439 14 6 0 -1.352499 8.344420 4.379584 15 6 0 -1.369607 7.119276 3.455853 16 6 0 -1.475248 7.895612 5.810158 17 6 0 -2.183637 7.277653 8.054228 18 6 0 -0.864003 7.030442 7.772138 19 6 0 2.981163 4.681986 11.262305 20 6 0 0.123672 6.433771 8.681940 21 6 0 -0.110544 6.363049 10.063673 22 6 0 0.820054 5.787221 10.912890 23 6 0 2.016353 5.273843 10.389999 24 6 0 2.265939 5.345798 9.012364 25 6 0 1.325527 5.921032 8.171988 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188208 9.284995 1.974455 28 6 0 1.302798 9.709724 0.659451 29 6 0 0.338853 10.493382 0.044094 30 6 0 -0.779689 10.860659 0.785681 31 6 0 -0.892153 10.436134 2.099933 32 1 0 3.997091 11.884008 6.085695 33 1 0 0.802717 12.631581 3.522666 34 1 0 0.898809 7.980883 5.329979 35 1 0 -2.210900 8.979282 4.143886 36 1 0 -2.733832 7.069996 8.960796 37 1 0 -1.020631 6.776479 10.485653 38 1 0 0.630885 5.739984 11.979863 39 1 0 3.190910 4.948775 8.607955 40 1 0 1.514038 5.969881 7.105429 41 1 0 1.960921 8.672306 2.421530 42 1 0 0.461933 10.806428 -0.986570 43 1 0 -1.566283 11.471869 0.357106 44 1 0 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6.346259 9.526209 4.977268 5.927365 18 C 2.543235 6.358896 8.775636 4.072377 5.347425 19 C 8.188895 11.583014 12.242485 7.976889 9.179137 20 C 3.982879 7.642661 9.472171 4.749098 6.060093 21 C 4.699298 8.734388 10.829245 6.071736 7.053818 22 C 6.073852 9.959731 11.624695 6.958687 7.964593 23 C 6.764699 10.225750 11.204478 6.763509 8.011901 24 C 6.297186 9.316402 9.899015 5.607057 7.152084 25 C 4.981852 7.997047 8.962591 4.469178 6.128522 26 C 5.267917 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595378 4.078214 1.344813 4.035932 4.683780 29 C 7.843984 3.617370 2.352932 4.949671 5.156109 30 C 6.931674 2.343710 3.610207 4.799895 4.715287 31 C 5.611306 1.354449 4.068829 3.688062 3.682868 32 H 8.006224 6.920101 6.824042 4.796507 3.125377 33 H 6.777315 3.412991 5.101469 4.320130 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249230 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257166 10.606046 6.041050 6.850891 37 H 4.423487 8.746148 11.360701 6.574314 7.303594 38 H 6.770154 10.822063 12.673478 7.979718 8.812373 39 H 7.122451 9.755188 9.735950 5.795237 7.480228 40 H 4.926380 7.377059 7.952762 3.622205 5.632542 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994052 6.125553 43 H 7.374027 2.555508 4.510054 5.769469 5.444452 44 H 4.150917 2.316399 6.159085 3.361913 2.072228 45 H 3.497178 3.845949 6.772778 2.721317 2.044502 46 H 4.208563 4.651743 5.471375 2.630549 5.189756 47 H 3.463576 4.388965 6.572918 3.945718 5.962609 48 H 4.611339 3.467617 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452118 6.445465 0.000000 9 N 9.194077 11.289222 7.632528 0.000000 10 C 1.321798 1.358184 5.749139 9.975071 0.000000 11 C 2.203554 1.322365 5.676362 11.356422 2.087228 12 C 2.434862 3.603310 3.376454 10.049231 3.473816 13 C 3.298083 4.422534 2.970542 10.011832 4.295819 14 C 4.612015 5.903614 2.477602 10.051376 5.733516 15 C 5.743588 6.945542 3.172204 10.364951 6.792520 16 C 4.717500 6.437264 1.305051 8.894117 5.990992 17 C 6.038072 8.044178 2.306734 7.760540 7.353784 18 C 5.252281 7.378222 1.378668 6.862484 6.559773 19 C 8.260727 10.412957 6.486681 1.163207 9.126252 20 C 5.642882 7.882518 2.462903 5.393134 6.868957 21 C 6.554741 8.806556 3.732656 4.832391 7.735566 22 C 7.280036 9.531831 4.877855 3.510297 8.354283 23 C 7.206598 9.422254 5.089872 2.592218 8.190295 24 C 6.385019 8.561739 4.252118 3.510859 7.372452 25 C 5.551900 7.754333 2.871214 4.833520 6.671783 26 C 4.023905 4.382673 4.427092 11.345555 4.659749 27 C 4.398063 4.502543 5.182016 11.509319 4.788068 28 C 5.483850 5.080343 6.531503 12.822276 5.635616 29 C 6.176456 5.530723 7.208145 13.915482 6.306664 30 C 5.916750 5.429099 6.690576 13.790395 6.209218 31 C 4.909438 4.874147 5.366030 12.572104 5.435011 32 H 2.101052 2.151162 6.370083 9.682587 1.081941 33 H 3.232416 2.149299 6.169749 12.299365 3.147101 34 H 3.261643 5.056522 1.907529 8.163359 4.409265 35 H 5.086754 6.131428 3.322087 10.947835 6.144542 36 H 6.908183 8.932339 3.350784 7.717405 8.207327 37 H 6.921454 9.124488 4.073542 5.635896 8.124787 38 H 8.109795 10.340660 5.835956 3.493170 9.151530 39 H 6.645535 8.712906 4.891964 3.494528 7.514826 40 H 5.142490 7.241826 2.525470 5.647407 6.240699 41 H 4.189401 4.576460 4.923847 10.699615 4.596009 42 H 7.124367 6.257623 8.281162 14.916466 7.132392 43 H 6.713665 6.094986 7.452701 14.704882 6.976483 44 H 3.262708 3.955246 4.086051 10.978986 4.118073 45 H 2.525012 4.187244 2.767007 9.223774 3.752450 46 H 5.647716 6.984992 2.990158 9.638251 6.683350 47 H 6.642694 7.932482 3.470412 10.546364 7.752713 48 H 6.086791 6.954803 4.179246 11.326963 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901003 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969527 2.522589 1.504339 2.481252 17 C 7.214488 4.789558 4.817747 3.915583 4.672556 18 C 6.680888 4.387785 4.270167 3.670775 4.346705 19 C 10.393944 8.972061 8.928114 8.919971 9.263383 20 C 7.399993 5.369003 5.282847 4.933551 5.478301 21 C 8.386619 6.411874 6.528371 6.146312 6.769077 22 C 9.268714 7.492000 7.594968 7.344613 7.885200 23 C 9.275059 7.683406 7.629075 7.543387 7.934275 24 C 8.392735 6.839694 6.597971 6.599051 6.872935 25 C 7.414280 5.641191 5.342749 5.237075 5.562505 26 C 3.319162 2.518453 1.525002 2.538019 2.997949 27 C 3.751907 3.587975 2.534604 3.622778 3.664328 28 C 4.416136 4.729767 3.809702 4.770120 4.655323 29 C 4.715270 5.090069 4.354538 5.125933 5.093479 30 C 4.372316 4.400176 3.851719 4.424445 4.634196 31 C 3.676386 3.114031 2.564716 3.127938 3.614973 32 H 3.132195 4.460723 5.220261 6.637591 7.643310 33 H 1.081055 2.858750 3.601244 4.874322 5.925282 34 H 4.413558 2.665744 1.923670 2.470586 3.066012 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131662 5.747481 5.877040 4.951741 5.671678 37 H 8.625520 6.564897 6.820704 6.312895 7.046799 38 H 10.103831 8.352759 8.556523 8.275333 8.863586 39 H 8.645581 7.296866 6.939111 7.074751 7.214815 40 H 6.868842 5.155127 4.627105 4.613643 4.791234 41 H 4.046718 3.828658 2.726203 3.862673 3.817610 42 H 5.547966 6.138368 5.438428 6.176509 6.056795 43 H 5.013804 5.081043 4.701132 5.099703 5.346586 44 H 2.717328 1.091099 2.189647 2.811382 4.223506 45 H 3.299564 1.091280 2.177377 2.732849 4.178950 46 H 6.091053 4.227280 2.788534 2.170420 1.092464 47 H 6.849702 4.710597 3.515007 2.171285 1.092981 48 H 5.882896 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229928 0.000000 21 C 4.722665 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327709 5.206822 4.270279 1.429011 2.800917 24 C 5.545463 4.944574 3.764667 2.452433 2.425319 25 C 4.161917 3.764110 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756190 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519817 7.365668 28 C 6.126853 8.529533 7.903410 11.853926 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546681 30 C 5.875430 8.224402 7.967952 12.731051 9.097489 31 C 4.534315 6.862766 6.616150 11.491817 7.770046 32 H 6.777147 7.955817 7.073290 8.927403 7.172792 33 H 5.731592 7.623510 7.225561 11.306798 8.092716 34 H 2.423632 4.173433 3.158320 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607625 2.940727 37 H 4.829015 2.741456 2.729870 4.583061 2.163391 38 H 6.866425 5.069179 4.648109 2.675454 3.408064 39 H 6.187452 5.883541 4.634031 2.675956 3.408612 40 H 3.784443 4.035257 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753094 6.897771 42 H 7.643366 10.059192 9.629702 13.924448 10.616715 43 H 6.521785 8.787392 8.671919 13.627368 9.876297 44 H 3.380025 5.139824 5.009011 9.885451 6.130859 45 H 2.556542 3.927155 3.540187 8.132905 4.485793 46 H 2.766994 4.796206 4.187644 8.573820 5.083994 47 H 2.690436 4.482115 4.395358 9.435814 5.582033 48 H 3.436360 5.706861 5.403216 10.241552 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036472 9.077448 9.031274 7.922569 6.712395 27 C 8.698275 9.605497 9.359303 8.137011 7.052979 28 C 10.081526 10.988725 10.717731 9.473259 8.413852 29 C 10.846824 11.853701 11.708772 10.518610 9.377770 30 C 10.332347 11.439376 11.457456 10.361846 9.131779 31 C 8.978980 10.110007 10.189889 9.146954 7.885055 32 H 7.948457 8.400368 8.132935 7.369564 6.859078 33 H 9.105675 10.072784 10.137528 9.239071 8.180525 34 H 5.103336 5.998937 5.846432 4.729976 3.535829 35 H 6.804415 8.074364 8.403206 7.546282 6.171290 36 H 2.932193 4.252798 5.275703 5.288973 4.291939 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247787 9.040381 8.663090 7.389031 6.406325 42 H 11.923894 12.919669 12.745668 11.534800 10.415953 43 H 11.065111 12.224337 12.325167 11.275113 10.012329 44 H 7.095347 8.254082 8.567405 7.791200 6.554829 45 H 5.426136 6.526801 6.825765 6.107355 4.917494 46 H 6.440753 7.428331 7.307561 6.150634 4.920066 47 H 6.779491 7.936264 8.091761 7.127049 5.814702 48 H 7.831981 8.935015 8.935035 7.822230 6.540015 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627973 5.616671 6.436680 7.198437 7.207983 33 H 3.174170 3.707451 4.121326 4.109444 3.623709 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059845 4.106761 36 H 7.302188 8.312496 9.600775 10.033372 9.220646 37 H 8.340746 9.143966 10.514584 11.166455 10.527490 38 H 10.055768 10.629483 12.015075 12.850784 12.390349 39 H 8.144747 8.174164 9.455703 10.593235 10.578470 40 H 5.893507 6.117438 7.455312 8.467914 8.313851 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995528 4.059898 45 H 3.463033 4.490934 5.717381 6.142524 5.438013 46 H 3.324186 3.653434 4.731989 5.436513 5.219838 47 H 4.007345 4.726429 5.637062 5.957005 5.402465 48 H 2.666408 3.192195 3.926364 4.232194 3.842984 31 32 33 34 35 31 C 0.000000 32 H 6.472043 0.000000 33 H 3.117169 4.163172 0.000000 34 H 4.434974 5.040321 4.990451 0.000000 35 H 2.835357 7.123707 4.775677 3.474753 0.000000 36 H 7.860923 8.760493 8.544686 5.216189 5.207827 37 H 9.150403 8.403810 9.278470 5.631679 6.818144 38 H 11.044749 9.155413 10.910903 7.022419 8.942669 39 H 9.441233 7.423556 9.517833 5.019217 8.084087 40 H 7.126862 6.494791 7.597395 2.752247 5.630488 41 H 3.369651 5.280826 4.269637 3.172574 4.523807 42 H 3.390748 7.979691 4.876529 6.933496 6.066636 43 H 2.136503 7.996107 4.120421 6.556915 4.579107 44 H 2.813041 5.156232 2.674042 3.644859 2.556624 45 H 4.109389 4.602899 3.785351 2.558478 3.022905 46 H 4.246922 7.426669 6.270254 2.646015 3.063027 47 H 4.426128 8.601576 6.839901 3.874280 2.512201 48 H 3.062286 7.887489 5.749383 3.741839 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312228 0.000000 38 H 4.712220 2.456521 0.000000 39 H 6.302908 4.960175 4.306913 0.000000 40 H 4.764142 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804197 10.086091 7.324576 5.426022 42 H 11.096123 12.249506 13.922133 11.567815 9.485756 43 H 9.734636 11.177293 13.144221 11.543750 9.235806 44 H 6.030734 7.107291 9.061368 8.306321 6.113520 45 H 4.832539 5.528690 7.345083 6.678585 4.606674 46 H 5.807126 6.876374 8.453260 6.377325 4.041510 47 H 5.372223 6.965035 8.864989 7.545719 5.158377 48 H 6.703006 8.111958 9.924058 8.087239 5.702671 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995943 4.538487 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494521 6.390635 6.054387 4.766712 4.410453 47 H 4.896113 6.870052 5.981433 4.905119 4.824664 48 H 3.557314 5.128276 4.538817 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693228738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 1904. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3257 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1904. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2213 1157. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000021 0.000000727 0.000000307 2 9 0.000000360 0.000001084 0.000000660 3 9 -0.000000410 0.000000339 -0.000000129 4 8 -0.000000154 -0.000000062 -0.000000019 5 7 0.000000851 -0.000000170 0.000000548 6 7 0.000000538 -0.000000498 -0.000000048 7 7 0.000001231 -0.000000354 0.000000375 8 7 -0.000000204 0.000000054 -0.000000042 9 7 -0.000000361 -0.000002081 -0.000001097 10 6 0.000000930 -0.000000877 0.000000368 11 6 0.000000649 -0.000000371 0.000000450 12 6 0.000000576 0.000000313 0.000000397 13 6 0.000000004 0.000000318 0.000000146 14 6 -0.000000173 0.000000659 0.000000149 15 6 -0.000000662 0.000000821 -0.000000046 16 6 -0.000000120 0.000000432 0.000000191 17 6 -0.000000012 0.000000248 0.000000118 18 6 -0.000000073 -0.000000037 -0.000000220 19 6 -0.000000528 -0.000001613 -0.000001103 20 6 -0.000000200 -0.000000481 -0.000000372 21 6 -0.000000051 -0.000000665 -0.000000266 22 6 -0.000000088 -0.000001071 -0.000000511 23 6 -0.000000197 -0.000001356 -0.000000711 24 6 -0.000000445 -0.000001133 -0.000000699 25 6 -0.000000397 -0.000000708 -0.000000571 26 6 -0.000000028 0.000000535 0.000000163 27 6 -0.000000252 0.000000353 0.000000065 28 6 -0.000000256 0.000000538 0.000000082 29 6 -0.000000107 0.000000905 0.000000309 30 6 0.000000049 0.000001102 0.000000577 31 6 0.000000137 0.000000880 0.000000490 32 1 0.000001053 -0.000001107 0.000000132 33 1 0.000000922 0.000000228 0.000000597 34 1 -0.000000162 -0.000000111 -0.000000193 35 1 -0.000000022 0.000000930 0.000000387 36 1 -0.000000015 0.000000273 0.000000131 37 1 0.000000114 -0.000000493 -0.000000127 38 1 -0.000000007 -0.000001186 -0.000000517 39 1 -0.000000620 -0.000001297 -0.000000958 40 1 -0.000000499 -0.000000596 -0.000000549 41 1 -0.000000340 0.000000064 -0.000000181 42 1 -0.000000146 0.000001054 0.000000353 43 1 0.000000205 0.000001393 0.000000715 44 1 0.000000645 0.000000439 0.000000614 45 1 0.000000525 0.000000039 0.000000278 46 1 -0.000000783 0.000000536 -0.000000237 47 1 -0.000000775 0.000001029 -0.000000025 48 1 -0.000000678 0.000000975 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002081 RMS 0.000000607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000043 Search for a local minimum. Step number 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= 1.91D-11 DEPred=-9.58D-12 R=-1.99D+00 Trust test=-1.99D+00 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 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 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-3.26989399D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235425D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000161 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.352242D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979382 6.699118 2 9 0 -1.993587 10.817066 2.790060 3 9 0 2.391065 9.345632 -0.041708 4 8 0 1.083791 8.428312 4.480283 5 7 0 1.110965 11.214342 5.090830 6 7 0 2.125212 10.941045 5.939628 7 7 0 2.681815 12.650490 4.565854 8 7 0 -0.489285 7.380118 6.492281 9 7 0 3.766244 4.199949 11.972471 10 6 0 3.039725 11.827048 5.584926 11 6 0 1.460347 12.231157 4.281553 12 6 0 -0.109729 10.439022 5.114063 13 6 0 -0.053230 9.196323 4.182438 14 6 0 -1.352504 8.344426 4.379587 15 6 0 -1.369619 7.119283 3.455855 16 6 0 -1.475251 7.895618 5.810160 17 6 0 -2.183641 7.277646 8.054227 18 6 0 -0.864005 7.030442 7.772139 19 6 0 2.981170 4.682002 11.262306 20 6 0 0.123672 6.433774 8.681940 21 6 0 -0.110562 6.363011 10.063668 22 6 0 0.820038 5.787188 10.912885 23 6 0 2.016358 5.273854 10.390000 24 6 0 2.265962 5.345849 9.012370 25 6 0 1.325548 5.921078 8.171994 26 6 0 0.071668 9.646019 2.730610 27 6 0 1.188199 9.284991 1.974450 28 6 0 1.302788 9.709718 0.659446 29 6 0 0.338845 10.493378 0.044090 30 6 0 -0.779695 10.860660 0.785679 31 6 0 -0.892158 10.436136 2.099932 32 1 0 3.997094 11.883984 6.085725 33 1 0 0.802764 12.631552 3.522640 34 1 0 0.898805 7.980888 5.329979 35 1 0 -2.210904 8.979292 4.143891 36 1 0 -2.733838 7.069985 8.960793 37 1 0 -1.020668 6.776405 10.485645 38 1 0 0.630854 5.739919 11.979854 39 1 0 3.190950 4.948860 8.607966 40 1 0 1.514074 5.969956 7.105439 41 1 0 1.960912 8.672300 2.421524 42 1 0 0.461923 10.806422 -0.986575 43 1 0 -1.566288 11.471871 0.357104 44 1 0 -0.941643 11.087929 4.835969 45 1 0 -0.251925 10.115145 6.146427 46 1 0 -0.489836 6.497036 3.635492 47 1 0 -2.264925 6.519250 3.637497 48 1 0 -1.371378 7.427256 2.407453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927247 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639109 4.246558 4.795711 0.000000 5 N 5.446919 3.884535 5.610140 2.852274 0.000000 6 N 5.938298 5.186489 6.196160 3.086758 1.350499 7 N 7.632953 5.326751 5.677698 4.515284 2.192189 8 N 2.556056 5.270861 7.406259 2.760690 4.384762 9 N 9.349248 12.699551 13.141905 9.011520 10.178861 10 C 7.218615 5.845133 6.183623 4.073981 2.083184 11 C 6.596221 4.019188 5.280443 3.826607 1.345701 12 C 4.088706 3.015432 5.833647 2.422627 1.446290 13 C 4.036806 2.886263 4.882651 1.404054 2.500585 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715546 3.808703 5.597528 2.963483 5.059243 16 C 1.737249 4.233739 7.162074 2.932752 4.268475 17 C 1.714648 6.346264 9.526209 4.977270 5.927371 18 C 2.543235 6.358899 8.775635 4.072378 5.347424 19 C 8.188895 11.583013 12.242483 7.976887 9.179120 20 C 3.982879 7.642663 9.472170 4.749098 6.060087 21 C 4.699296 8.734402 10.829256 6.071749 7.053840 22 C 6.073851 9.959742 11.624705 6.958697 7.964607 23 C 6.764700 10.225750 11.204477 6.763508 8.011887 24 C 6.297189 9.316391 9.899002 5.607042 7.152042 25 C 4.981854 7.997036 8.962577 4.469161 6.128479 26 C 5.267920 2.374904 3.627062 2.359780 3.018345 27 C 6.424961 3.624395 2.348501 2.650283 3.666085 28 C 7.595379 4.078214 1.344813 4.035933 4.683786 29 C 7.843986 3.617370 2.352932 4.949672 5.156117 30 C 6.931678 2.343710 3.610208 4.799896 4.715295 31 C 5.611310 1.354449 4.068829 3.688062 3.682876 32 H 8.006220 6.920115 6.824075 4.796504 3.125377 33 H 6.777340 3.413007 5.101426 4.320102 2.136046 34 H 4.099660 4.781321 5.739720 0.977953 3.249219 35 H 2.845766 2.292924 6.231497 3.357343 4.114238 36 H 2.448639 7.257172 10.606046 6.041052 6.850899 37 H 4.423485 8.746174 11.360722 6.574337 7.303641 38 H 6.770152 10.822081 12.673494 7.979735 8.812404 39 H 7.122454 9.755168 9.735927 5.795211 7.480164 40 H 4.926384 7.377037 7.952736 3.622168 5.632471 41 H 6.561040 4.513746 2.589579 2.251080 3.782800 42 H 8.877449 4.504732 2.597744 5.994053 6.125562 43 H 7.374032 2.555509 4.510054 5.769469 5.444461 44 H 4.150939 2.316398 6.159081 3.361913 2.072229 45 H 3.497187 3.845944 6.772781 2.721319 2.044501 46 H 4.208556 4.651740 5.471370 2.630551 5.189753 47 H 3.463565 4.388964 6.572916 3.945720 5.962608 48 H 4.611332 3.467614 4.882062 3.365500 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452103 6.445449 0.000000 9 N 9.194050 11.289181 7.632529 0.000000 10 C 1.321798 1.358184 5.749121 9.975029 0.000000 11 C 2.203554 1.322366 5.676351 11.356395 2.087228 12 C 2.434861 3.603310 3.376454 10.049228 3.473815 13 C 3.298088 4.422528 2.970542 10.011831 4.295819 14 C 4.612013 5.903610 2.477602 10.051377 5.733513 15 C 5.743591 6.945536 3.172208 10.364958 6.792519 16 C 4.717491 6.437260 1.305051 8.894117 5.990984 17 C 6.038065 8.044182 2.306733 7.760541 7.353779 18 C 5.252269 7.378214 1.378668 6.862484 6.559759 19 C 8.260701 10.412919 6.486681 1.163207 9.126212 20 C 5.642865 7.882501 2.462903 5.393135 6.868935 21 C 6.554753 8.806573 3.732660 4.832390 7.735576 22 C 7.280042 9.531838 4.877858 3.510297 8.354285 23 C 7.206574 9.422222 5.089873 2.592217 8.190260 24 C 6.384965 8.561672 4.252116 3.510859 7.372383 25 C 5.551845 7.754269 2.871211 4.833520 6.671717 26 C 4.023920 4.382674 4.427092 11.345553 4.659761 27 C 4.398084 4.502538 5.182015 11.509318 4.788083 28 C 5.483874 5.080343 6.531502 12.822274 5.635636 29 C 6.176479 5.530733 7.208145 13.915481 6.306687 30 C 5.916768 5.429114 6.690576 13.790394 6.209240 31 C 4.909452 4.874158 5.366030 12.572103 5.435028 32 H 2.101052 2.151162 6.370062 9.682535 1.081941 33 H 3.232416 2.149299 6.169742 12.299341 3.147101 34 H 3.261637 5.056501 1.907528 8.163358 4.409250 35 H 5.086752 6.131431 3.322087 10.947835 6.144542 36 H 6.908177 8.932347 3.350784 7.717408 8.207323 37 H 6.921492 9.124537 4.073548 5.635895 8.124828 38 H 8.109817 10.340688 5.835959 3.493170 9.151552 39 H 6.645458 8.712807 4.891960 3.494529 7.514726 40 H 5.142405 7.241730 2.525464 5.647406 6.240600 41 H 4.189422 4.576446 4.923845 10.699614 4.596019 42 H 7.124391 6.257634 8.281162 14.916465 7.132417 43 H 6.713682 6.095006 7.452702 14.704880 6.976506 44 H 3.262705 3.955251 4.086057 10.978987 4.118073 45 H 2.525006 4.187244 2.767007 9.223775 3.752446 46 H 5.647719 6.984980 2.990163 9.638260 6.683347 47 H 6.642694 7.932477 3.470415 10.546371 7.752710 48 H 6.086799 6.954800 4.179250 11.326970 6.993736 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392781 1.554162 0.000000 14 C 4.798794 2.543870 1.566112 0.000000 15 C 5.900995 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969530 2.522590 1.504339 2.481251 17 C 7.214499 4.789569 4.817751 3.915583 4.672551 18 C 6.680886 4.387792 4.270169 3.670776 4.346705 19 C 10.393920 8.972059 8.928114 8.919973 9.263389 20 C 7.399984 5.369007 5.282849 4.933551 5.478303 21 C 8.386642 6.411900 6.528385 6.146317 6.769074 22 C 9.268727 7.492021 7.594980 7.344617 7.885199 23 C 9.275039 7.683406 7.629075 7.543388 7.934281 24 C 8.392683 6.839673 6.597958 6.599049 6.872946 25 C 7.414230 5.641169 5.342735 5.237073 5.562516 26 C 3.319155 2.518453 1.525002 2.538018 2.997947 27 C 3.751891 3.587976 2.534604 3.622777 3.664326 28 C 4.416123 4.729767 3.809702 4.770120 4.655321 29 C 4.715267 5.090069 4.354538 5.125933 5.093477 30 C 4.372321 4.400175 3.851719 4.424445 4.634194 31 C 3.676391 3.114030 2.564716 3.127938 3.614970 32 H 3.132196 4.460722 5.220264 6.637588 7.643311 33 H 1.081055 2.858751 3.601231 4.874319 5.925270 34 H 4.413538 2.665742 1.923669 2.470586 3.066016 35 H 4.906288 2.736234 2.168904 1.093369 2.154248 36 H 8.131677 5.747494 5.877044 4.951740 5.671672 37 H 8.625574 6.564943 6.820730 6.312904 7.046792 38 H 10.103864 8.352791 8.556541 8.275338 8.863582 39 H 8.645501 7.296830 6.939088 7.074747 7.214830 40 H 6.868760 5.155082 4.627075 4.613638 4.791253 41 H 4.046695 3.828658 2.726203 3.862672 3.817609 42 H 5.547963 6.138367 5.438428 6.176509 6.056792 43 H 5.013814 5.081042 4.701132 5.099704 5.346584 44 H 2.717334 1.091099 2.189648 2.811387 4.223509 45 H 3.299566 1.091280 2.177376 2.732845 4.178948 46 H 6.091039 4.227281 2.788534 2.170420 1.092464 47 H 6.849697 4.710597 3.515007 2.171285 1.092981 48 H 5.882889 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699282 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722668 3.028542 2.502848 3.717706 1.403228 22 C 5.979266 4.406300 3.774383 2.452351 2.424895 23 C 6.327710 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944578 3.764668 2.452433 2.425319 25 C 4.161916 3.764114 2.486908 3.718390 1.402643 26 C 3.865294 6.247920 5.756192 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126852 8.529534 7.903411 11.853925 8.745429 29 C 6.579276 8.992561 8.553450 12.907453 9.546682 30 C 5.875431 8.224405 7.967954 12.731050 9.097490 31 C 4.534317 6.862770 6.616152 11.491816 7.770048 32 H 6.777136 7.955805 7.073270 8.927353 7.172763 33 H 5.731595 7.623530 7.225565 11.306778 8.092713 34 H 2.423631 4.173433 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216019 6.607628 2.940729 37 H 4.829020 2.741449 2.729871 4.583060 2.163392 38 H 6.866428 5.069175 4.648109 2.675454 3.408065 39 H 6.187450 5.883545 4.634032 2.675956 3.408612 40 H 3.784440 4.035263 2.687820 4.592465 2.152603 41 H 4.888078 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616716 43 H 6.521786 8.787397 8.671922 13.627367 9.876299 44 H 3.380035 5.139844 5.009024 9.885453 6.130869 45 H 2.556542 3.927166 3.540194 8.132907 4.485800 46 H 2.766994 4.796201 4.187644 8.573828 5.083997 47 H 2.690435 4.482105 4.395356 9.435820 5.582034 48 H 3.436360 5.706856 5.403216 10.241558 6.526206 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036485 9.077459 9.031273 7.922557 6.712381 27 C 8.698287 9.605508 9.359302 8.136998 7.052965 28 C 10.081538 10.988735 10.717730 9.473247 8.413839 29 C 10.846836 11.853712 11.708772 10.518598 9.377757 30 C 10.332360 11.439387 11.457456 10.361835 9.131767 31 C 8.978994 10.110019 10.189889 9.146942 7.885043 32 H 7.948460 8.400363 8.132891 7.369483 6.859003 33 H 9.105703 10.072802 10.137513 9.239024 8.180480 34 H 5.103348 5.998947 5.846432 4.729964 3.535813 35 H 6.804419 8.074367 8.403207 7.546279 6.171286 36 H 2.932187 4.252795 5.275706 5.288980 4.291946 37 H 1.085012 2.132904 3.389739 3.875431 3.404305 38 H 2.147023 1.084641 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394876 2.142716 1.084191 41 H 8.247799 9.040391 8.663089 7.389018 6.406310 42 H 11.923906 12.919680 12.745668 11.534788 10.415941 43 H 11.065124 12.224348 12.325168 11.275102 10.012318 44 H 7.095378 8.254108 8.567409 7.791184 6.554813 45 H 5.426166 6.526825 6.825769 6.107338 4.917473 46 H 6.440750 7.428331 7.307568 6.150648 4.920081 47 H 6.779481 7.936257 8.091766 7.127066 5.814720 48 H 7.831980 8.935015 8.935041 7.822240 6.540024 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627988 5.616693 6.436709 7.198468 7.208010 33 H 3.174149 3.707415 4.121289 4.109419 3.623700 34 H 3.195863 3.611649 4.996593 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302191 8.312497 9.600776 10.033374 9.220650 37 H 8.340771 9.143989 10.514607 11.166478 10.527514 38 H 10.055785 10.629500 12.015092 12.850802 12.390367 39 H 8.144725 8.174140 9.455680 10.593213 10.578449 40 H 5.893480 6.117409 7.455286 8.467890 8.313828 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745622 3.996887 4.937639 4.995523 4.059893 45 H 3.463033 4.490935 5.717383 6.142523 5.438010 46 H 3.324183 3.653430 4.731984 5.436509 5.219834 47 H 4.007343 4.726427 5.637061 5.957003 5.402464 48 H 2.666406 3.192194 3.926363 4.232192 3.842981 31 32 33 34 35 31 C 0.000000 32 H 6.472063 0.000000 33 H 3.117164 4.163173 0.000000 34 H 4.434974 5.040308 4.990428 0.000000 35 H 2.835358 7.123706 4.775684 3.474752 0.000000 36 H 7.860927 8.760482 8.544711 5.216190 5.207826 37 H 9.150428 8.403844 9.278528 5.631700 6.818153 38 H 11.044767 9.155428 10.910940 7.022433 8.942675 39 H 9.441211 7.423444 9.517759 5.019195 8.084081 40 H 7.126838 6.494685 7.597320 2.752210 5.630482 41 H 3.369651 5.280845 4.269596 3.172575 4.523807 42 H 3.390748 7.979725 4.876505 6.933497 6.066638 43 H 2.136503 7.996134 4.120423 6.556915 4.579108 44 H 2.813038 5.156231 2.674053 3.644859 2.556628 45 H 4.109386 4.602894 3.785357 2.558480 3.022898 46 H 4.246918 7.426667 6.270234 2.646021 3.063027 47 H 4.426126 8.601574 6.839894 3.874283 2.512202 48 H 3.062283 7.887497 5.749368 3.741844 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312210 0.000000 38 H 4.712213 2.456519 0.000000 39 H 6.302918 4.960174 4.306913 0.000000 40 H 4.764153 4.301287 4.959124 2.472274 0.000000 41 H 8.207930 8.804219 10.086108 7.324551 5.425991 42 H 11.096125 12.249529 13.922151 11.567794 9.485733 43 H 9.734640 11.177318 13.144238 11.543730 9.235785 44 H 6.030755 7.107343 9.061404 8.306291 6.113485 45 H 4.832551 5.528740 7.345119 6.678553 4.606631 46 H 5.807120 6.876367 8.453256 6.377345 4.041535 47 H 5.372212 6.965015 8.864976 7.545744 5.158409 48 H 6.703000 8.111954 9.924056 8.087252 5.702686 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482146 5.995937 4.538482 0.000000 45 H 4.566547 7.201886 6.089705 1.771813 0.000000 46 H 3.494517 6.390631 6.054383 4.766715 4.410454 47 H 4.896112 6.870051 5.981432 4.905124 4.824662 48 H 3.557314 5.128273 4.538814 4.413943 4.738971 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695737463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000020 -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 3.66D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 3.99D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 3330 1969. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000004 0.000000704 0.000000302 2 9 0.000000265 0.000001114 0.000000676 3 9 -0.000000469 0.000000363 -0.000000098 4 8 -0.000000148 -0.000000026 -0.000000203 5 7 0.000000625 -0.000000155 0.000000183 6 7 0.000000880 -0.000000633 0.000000382 7 7 0.000000880 -0.000000614 0.000000408 8 7 -0.000000234 0.000000077 -0.000000155 9 7 -0.000000449 -0.000002033 -0.000001171 10 6 0.000000942 -0.000000724 0.000000124 11 6 0.000001076 0.000000111 0.000000552 12 6 0.000000419 0.000000059 0.000000362 13 6 0.000000063 0.000000336 0.000000162 14 6 -0.000000196 0.000000652 0.000000204 15 6 -0.000000598 0.000000800 -0.000000009 16 6 -0.000000068 0.000000442 0.000000040 17 6 -0.000000066 0.000000282 0.000000097 18 6 -0.000000188 -0.000000062 -0.000000017 19 6 -0.000000313 -0.000001747 -0.000000928 20 6 -0.000000188 -0.000000487 -0.000000264 21 6 -0.000000041 -0.000000633 -0.000000315 22 6 -0.000000039 -0.000001064 -0.000000558 23 6 -0.000000369 -0.000001269 -0.000000734 24 6 -0.000000481 -0.000001140 -0.000000767 25 6 -0.000000358 -0.000000775 -0.000000554 26 6 -0.000000009 0.000000526 0.000000285 27 6 -0.000000178 0.000000346 -0.000000014 28 6 -0.000000245 0.000000524 0.000000096 29 6 -0.000000113 0.000000918 0.000000344 30 6 0.000000118 0.000001092 0.000000472 31 6 0.000000126 0.000000923 0.000000463 32 1 0.000000979 -0.000001137 0.000000099 33 1 0.000000908 0.000000164 0.000000665 34 1 -0.000000171 -0.000000162 -0.000000124 35 1 -0.000000049 0.000000931 0.000000383 36 1 0.000000061 0.000000260 0.000000132 37 1 0.000000125 -0.000000431 -0.000000136 38 1 0.000000028 -0.000001161 -0.000000504 39 1 -0.000000624 -0.000001345 -0.000000945 40 1 -0.000000536 -0.000000608 -0.000000605 41 1 -0.000000311 0.000000049 -0.000000170 42 1 -0.000000146 0.000001038 0.000000384 43 1 0.000000200 0.000001381 0.000000737 44 1 0.000000632 0.000000481 0.000000548 45 1 0.000000526 0.000000059 0.000000401 46 1 -0.000000796 0.000000538 -0.000000245 47 1 -0.000000791 0.000001033 -0.000000015 48 1 -0.000000676 0.000001004 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002033 RMS 0.000000607 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 0.000000040 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= -4.41D-11 DEPred=-1.35D-11 R= 3.26D+00 Trust test= 3.26D+00 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 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 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-3.30164023D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235417D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 -0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85603 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 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-0.00000 2.09545 A59 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A60 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A66 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 A73 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A74 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A75 2.06190 0.00000 0.00000 -0.00000 -0.00000 2.06190 A76 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A77 2.11967 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-3.13235 0.00000 0.00000 0.00000 0.00000 -3.13235 D12 -3.11433 0.00000 0.00000 -0.00000 -0.00000 -3.11433 D13 0.03879 -0.00000 0.00000 -0.00000 -0.00000 0.03879 D14 -1.55501 0.00000 0.00000 0.00001 0.00001 -1.55500 D15 2.58199 0.00000 0.00000 0.00002 0.00002 2.58201 D16 0.54350 0.00000 0.00000 0.00002 0.00002 0.54352 D17 1.55411 0.00000 0.00000 0.00002 0.00002 1.55412 D18 -0.59208 0.00000 0.00000 0.00002 0.00002 -0.59205 D19 -2.63057 0.00000 0.00000 0.00002 0.00002 -2.63055 D20 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00194 -0.00000 0.00000 -0.00000 -0.00000 0.00194 D25 3.13150 0.00000 0.00000 0.00000 0.00000 3.13150 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12395 -0.00000 0.00000 -0.00001 -0.00001 -3.12396 D28 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D30 0.92915 0.00000 0.00000 0.00001 0.00001 0.92916 D31 3.04369 0.00000 0.00000 0.00001 0.00001 3.04370 D32 -1.12535 0.00000 0.00000 0.00001 0.00001 -1.12534 D33 3.05757 0.00000 0.00000 0.00001 0.00001 3.05758 D34 -1.11107 0.00000 0.00000 0.00001 0.00001 -1.11106 D35 1.00308 0.00000 0.00000 0.00001 0.00001 1.00308 D36 -1.13879 -0.00000 0.00000 0.00001 0.00001 -1.13878 D37 0.97575 0.00000 0.00000 0.00001 0.00001 0.97576 D38 3.08990 0.00000 0.00000 0.00001 0.00001 3.08991 D39 -1.05793 0.00000 0.00000 0.00000 0.00000 -1.05793 D40 1.07178 0.00000 0.00000 0.00000 0.00000 1.07178 D41 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D42 3.11586 0.00000 0.00000 0.00000 0.00000 3.11586 D43 -1.03762 0.00000 0.00000 0.00000 0.00000 -1.03762 D44 1.02644 -0.00000 0.00000 0.00000 0.00000 1.02645 D45 1.00840 0.00000 0.00000 0.00000 0.00000 1.00841 D46 3.13811 0.00000 0.00000 0.00000 0.00000 3.13812 D47 -1.08101 -0.00000 0.00000 0.00000 0.00000 -1.08101 D48 -0.01089 -0.00000 0.00000 -0.00000 -0.00000 -0.01089 D49 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D50 2.07147 0.00000 0.00000 -0.00000 -0.00000 2.07147 D51 -1.05710 0.00000 0.00000 -0.00000 -0.00000 -1.05710 D52 -2.10969 -0.00000 0.00000 -0.00000 -0.00000 -2.10969 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00833 -0.00000 0.00000 0.00000 0.00000 1.00833 D55 3.10322 -0.00000 0.00000 0.00000 0.00000 3.10322 D56 -1.09004 -0.00000 0.00000 0.00000 0.00000 -1.09004 D57 -1.13137 0.00000 0.00000 0.00000 0.00000 -1.13136 D58 0.96352 0.00000 0.00000 0.00000 0.00000 0.96352 D59 3.05346 0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08729 -0.00000 0.00000 0.00000 0.00000 3.08729 D61 -1.10101 0.00000 0.00000 0.00000 0.00000 -1.10100 D62 0.98893 -0.00000 0.00000 0.00000 0.00000 0.98893 D63 2.36269 -0.00000 0.00000 -0.00001 -0.00001 2.36268 D64 -0.80738 -0.00000 0.00000 -0.00001 -0.00001 -0.80739 D65 -1.76930 -0.00000 0.00000 -0.00001 -0.00001 -1.76931 D66 1.34382 -0.00000 0.00000 -0.00001 -0.00001 1.34381 D67 0.30238 -0.00000 0.00000 -0.00001 -0.00001 0.30237 D68 -2.86769 0.00000 0.00000 -0.00001 -0.00001 -2.86770 D69 -0.01286 0.00000 0.00000 -0.00000 -0.00000 -0.01286 D70 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D71 3.10388 -0.00000 0.00000 -0.00000 -0.00000 3.10387 D72 -0.02273 -0.00000 0.00000 -0.00000 -0.00000 -0.02273 D73 2.86931 -0.00000 0.00000 -0.00003 -0.00003 2.86928 D74 -0.27338 -0.00000 0.00000 -0.00003 -0.00003 -0.27342 D75 -0.28804 -0.00000 0.00000 -0.00003 -0.00003 -0.28808 D76 2.85245 -0.00000 0.00000 -0.00003 -0.00003 2.85242 D77 3.13054 0.00000 0.00000 -0.00000 -0.00000 3.13054 D78 -0.02964 -0.00000 0.00000 -0.00000 -0.00000 -0.02964 D79 -0.00997 0.00000 0.00000 -0.00000 -0.00000 -0.00997 D80 3.11304 -0.00000 0.00000 -0.00000 -0.00000 3.11304 D81 -3.13368 0.00000 0.00000 0.00000 0.00000 -3.13368 D82 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D83 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D84 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11695 0.00000 0.00000 0.00000 0.00000 -3.11695 D88 0.01525 0.00000 0.00000 0.00000 0.00000 0.01525 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D94 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D95 -0.00368 0.00000 0.00000 -0.00000 -0.00000 -0.00368 D96 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13291 0.00000 0.00000 -0.00000 -0.00000 -3.13291 D99 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D100 0.00489 0.00000 0.00000 -0.00000 -0.00000 0.00489 D101 -3.12897 0.00000 0.00000 -0.00000 -0.00000 -3.12897 D102 0.01324 0.00000 0.00000 -0.00000 -0.00000 0.01324 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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=-1.440719D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965472 7.979387 6.699118 2 9 0 -1.993586 10.817060 2.790059 3 9 0 2.391078 9.345643 -0.041700 4 8 0 1.083795 8.428310 4.480285 5 7 0 1.110956 11.214348 5.090828 6 7 0 2.125218 10.941050 5.939609 7 7 0 2.681781 12.650525 4.565854 8 7 0 -0.489284 7.380110 6.492278 9 7 0 3.766234 4.199928 11.972470 10 6 0 3.039716 11.827070 5.584908 11 6 0 1.460314 12.231182 4.281564 12 6 0 -0.109731 10.439017 5.114066 13 6 0 -0.053227 9.196319 4.182439 14 6 0 -1.352499 8.344420 4.379584 15 6 0 -1.369607 7.119276 3.455853 16 6 0 -1.475248 7.895612 5.810158 17 6 0 -2.183637 7.277653 8.054228 18 6 0 -0.864003 7.030442 7.772138 19 6 0 2.981162 4.681986 11.262305 20 6 0 0.123672 6.433771 8.681940 21 6 0 -0.110543 6.363050 10.063674 22 6 0 0.820054 5.787222 10.912890 23 6 0 2.016352 5.273843 10.389999 24 6 0 2.265938 5.345797 9.012364 25 6 0 1.325527 5.921031 8.171988 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188208 9.284995 1.974455 28 6 0 1.302798 9.709724 0.659452 29 6 0 0.338854 10.493382 0.044094 30 6 0 -0.779689 10.860659 0.785681 31 6 0 -0.892153 10.436134 2.099933 32 1 0 3.997091 11.884009 6.085694 33 1 0 0.802715 12.631582 3.522667 34 1 0 0.898809 7.980883 5.329979 35 1 0 -2.210900 8.979282 4.143886 36 1 0 -2.733832 7.069996 8.960796 37 1 0 -1.020630 6.776481 10.485653 38 1 0 0.630886 5.739986 11.979863 39 1 0 3.190909 4.948772 8.607955 40 1 0 1.514037 5.969878 7.105429 41 1 0 1.960921 8.672306 2.421530 42 1 0 0.461933 10.806428 -0.986570 43 1 0 -1.566283 11.471868 0.357106 44 1 0 -0.941651 11.087917 4.835976 45 1 0 -0.251920 10.115138 6.146431 46 1 0 -0.489823 6.497031 3.635494 47 1 0 -2.264913 6.519241 3.637492 48 1 0 -1.371363 7.427249 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927240 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795710 0.000000 5 N 5.446910 3.884527 5.610135 2.852281 0.000000 6 N 5.938301 5.186481 6.196133 3.086754 1.350499 7 N 7.632942 5.326734 5.677703 4.515304 2.192189 8 N 2.556056 5.270861 7.406259 2.760692 4.384770 9 N 9.349247 12.699552 13.141907 9.011522 10.178879 10 C 7.218615 5.845119 6.183601 4.073988 2.083184 11 C 6.596204 4.019173 5.280461 3.826629 1.345701 12 C 4.088694 3.015433 5.833647 2.422628 1.446290 13 C 4.036802 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715554 3.808706 5.597530 2.963480 5.059244 16 C 1.737249 4.233737 7.162075 2.932752 4.268477 17 C 1.714649 6.346259 9.526209 4.977268 5.927365 18 C 2.543235 6.358896 8.775636 4.072377 5.347426 19 C 8.188894 11.583014 12.242485 7.976888 9.179137 20 C 3.982879 7.642661 9.472171 4.749098 6.060093 21 C 4.699298 8.734388 10.829245 6.071736 7.053818 22 C 6.073852 9.959730 11.624695 6.958687 7.964592 23 C 6.764699 10.225750 11.204478 6.763509 8.011901 24 C 6.297186 9.316402 9.899016 5.607058 7.152085 25 C 4.981851 7.997047 8.962591 4.469178 6.128523 26 C 5.267917 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595378 4.078214 1.344813 4.035932 4.683780 29 C 7.843984 3.617370 2.352932 4.949671 5.156109 30 C 6.931674 2.343710 3.610207 4.799895 4.715286 31 C 5.611305 1.354449 4.068829 3.688062 3.682868 32 H 8.006225 6.920101 6.824041 4.796507 3.125377 33 H 6.777314 3.412991 5.101471 4.320131 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249230 35 H 2.845765 2.292924 6.231497 3.357343 4.114237 36 H 2.448640 7.257166 10.606046 6.041050 6.850891 37 H 4.423487 8.746147 11.360700 6.574313 7.303592 38 H 6.770154 10.822062 12.673477 7.979717 8.812372 39 H 7.122451 9.755189 9.735951 5.795238 7.480230 40 H 4.926379 7.377059 7.952763 3.622206 5.632544 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994052 6.125553 43 H 7.374027 2.555508 4.510054 5.769469 5.444452 44 H 4.150916 2.316399 6.159085 3.361913 2.072228 45 H 3.497178 3.845949 6.772778 2.721317 2.044502 46 H 4.208563 4.651743 5.471375 2.630549 5.189756 47 H 3.463577 4.388965 6.572919 3.945718 5.962609 48 H 4.611339 3.467618 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452118 6.445466 0.000000 9 N 9.194078 11.289224 7.632528 0.000000 10 C 1.321798 1.358184 5.749139 9.975072 0.000000 11 C 2.203554 1.322365 5.676362 11.356423 2.087228 12 C 2.434862 3.603310 3.376454 10.049230 3.473816 13 C 3.298083 4.422534 2.970542 10.011832 4.295818 14 C 4.612015 5.903614 2.477602 10.051375 5.733516 15 C 5.743588 6.945543 3.172204 10.364951 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038073 8.044178 2.306734 7.760540 7.353785 18 C 5.252282 7.378223 1.378668 6.862484 6.559774 19 C 8.260728 10.412958 6.486681 1.163207 9.126253 20 C 5.642883 7.882519 2.462903 5.393134 6.868958 21 C 6.554740 8.806556 3.732656 4.832391 7.735566 22 C 7.280036 9.531831 4.877855 3.510297 8.354283 23 C 7.206599 9.422255 5.089872 2.592218 8.190296 24 C 6.385021 8.561742 4.252118 3.510859 7.372455 25 C 5.551902 7.754335 2.871214 4.833520 6.671785 26 C 4.023904 4.382673 4.427092 11.345555 4.659748 27 C 4.398062 4.502544 5.182016 11.509319 4.788068 28 C 5.483849 5.080343 6.531503 12.822276 5.635615 29 C 6.176455 5.530723 7.208145 13.915482 6.306663 30 C 5.916749 5.429098 6.690576 13.790395 6.209217 31 C 4.909437 4.874146 5.366030 12.572104 5.435011 32 H 2.101052 2.151162 6.370084 9.682589 1.081941 33 H 3.232416 2.149299 6.169749 12.299365 3.147101 34 H 3.261643 5.056523 1.907529 8.163359 4.409265 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908184 8.932339 3.350784 7.717404 8.207328 37 H 6.921453 9.124486 4.073541 5.635896 8.124786 38 H 8.109794 10.340659 5.835955 3.493170 9.151530 39 H 6.645538 8.712909 4.891964 3.494528 7.514829 40 H 5.142492 7.241830 2.525470 5.647407 6.240702 41 H 4.189400 4.576460 4.923847 10.699615 4.596008 42 H 7.124366 6.257622 8.281162 14.916466 7.132391 43 H 6.713664 6.094986 7.452701 14.704882 6.976482 44 H 3.262708 3.955246 4.086051 10.978986 4.118073 45 H 2.525013 4.187244 2.767007 9.223773 3.752450 46 H 5.647716 6.984993 2.990158 9.638251 6.683350 47 H 6.642694 7.932483 3.470412 10.546364 7.752713 48 H 6.086790 6.954804 4.179246 11.326963 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901003 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969526 2.522589 1.504339 2.481252 17 C 7.214488 4.789557 4.817747 3.915583 4.672556 18 C 6.680888 4.387785 4.270167 3.670775 4.346705 19 C 10.393945 8.972060 8.928114 8.919971 9.263383 20 C 7.399993 5.369003 5.282847 4.933551 5.478301 21 C 8.386618 6.411873 6.528370 6.146312 6.769077 22 C 9.268713 7.491999 7.594968 7.344613 7.885200 23 C 9.275060 7.683406 7.629075 7.543387 7.934275 24 C 8.392737 6.839694 6.597971 6.599051 6.872935 25 C 7.414282 5.641192 5.342750 5.237075 5.562505 26 C 3.319163 2.518453 1.525002 2.538019 2.997949 27 C 3.751907 3.587975 2.534604 3.622778 3.664328 28 C 4.416136 4.729767 3.809702 4.770120 4.655323 29 C 4.715271 5.090069 4.354538 5.125933 5.093479 30 C 4.372316 4.400176 3.851719 4.424445 4.634196 31 C 3.676386 3.114031 2.564716 3.127938 3.614973 32 H 3.132195 4.460723 5.220261 6.637591 7.643310 33 H 1.081055 2.858750 3.601245 4.874322 5.925282 34 H 4.413559 2.665744 1.923670 2.470586 3.066012 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131662 5.747481 5.877040 4.951741 5.671679 37 H 8.625518 6.564895 6.820703 6.312895 7.046799 38 H 10.103830 8.352758 8.556522 8.275333 8.863586 39 H 8.645584 7.296867 6.939111 7.074751 7.214815 40 H 6.868844 5.155128 4.627105 4.613643 4.791234 41 H 4.046719 3.828658 2.726203 3.862673 3.817610 42 H 5.547966 6.138368 5.438428 6.176509 6.056795 43 H 5.013803 5.081043 4.701132 5.099703 5.346586 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178950 46 H 6.091053 4.227280 2.788534 2.170420 1.092464 47 H 6.849702 4.710597 3.515007 2.171285 1.092981 48 H 5.882897 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722665 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327709 5.206822 4.270279 1.429010 2.800917 24 C 5.545463 4.944574 3.764667 2.452433 2.425319 25 C 4.161917 3.764110 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756190 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519817 7.365668 28 C 6.126852 8.529533 7.903410 11.853926 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546681 30 C 5.875430 8.224402 7.967952 12.731051 9.097489 31 C 4.534315 6.862766 6.616150 11.491816 7.770046 32 H 6.777147 7.955818 7.073291 8.927405 7.172793 33 H 5.731592 7.623510 7.225561 11.306799 8.092716 34 H 2.423632 4.173433 3.158320 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829015 2.741457 2.729870 4.583061 2.163391 38 H 6.866425 5.069179 4.648109 2.675454 3.408064 39 H 6.187452 5.883540 4.634031 2.675956 3.408612 40 H 3.784443 4.035256 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753094 6.897772 42 H 7.643366 10.059192 9.629702 13.924448 10.616715 43 H 6.521785 8.787392 8.671919 13.627367 9.876297 44 H 3.380025 5.139824 5.009011 9.885451 6.130859 45 H 2.556542 3.927154 3.540187 8.132904 4.485793 46 H 2.766994 4.796206 4.187644 8.573819 5.083994 47 H 2.690436 4.482115 4.395358 9.435814 5.582033 48 H 3.436360 5.706861 5.403216 10.241552 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036472 9.077448 9.031274 7.922570 6.712395 27 C 8.698274 9.605497 9.359303 8.137011 7.052980 28 C 10.081525 10.988725 10.717731 9.473260 8.413852 29 C 10.846823 11.853701 11.708772 10.518610 9.377770 30 C 10.332347 11.439376 11.457456 10.361847 9.131779 31 C 8.978980 10.110007 10.189889 9.146954 7.885056 32 H 7.948457 8.400369 8.132937 7.369566 6.859080 33 H 9.105674 10.072783 10.137529 9.239072 8.180526 34 H 5.103336 5.998937 5.846432 4.729977 3.535830 35 H 6.804415 8.074364 8.403206 7.546282 6.171290 36 H 2.932193 4.252798 5.275703 5.288972 4.291938 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247787 9.040381 8.663090 7.389032 6.406325 42 H 11.923893 12.919669 12.745668 11.534800 10.415953 43 H 11.065110 12.224336 12.325167 11.275113 10.012330 44 H 7.095346 8.254082 8.567405 7.791200 6.554829 45 H 5.426135 6.526800 6.825765 6.107356 4.917494 46 H 6.440753 7.428331 7.307561 6.150634 4.920066 47 H 6.779492 7.936264 8.091761 7.127049 5.814702 48 H 7.831981 8.935015 8.935035 7.822230 6.540014 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627972 5.616670 6.436679 7.198435 7.207982 33 H 3.174171 3.707453 4.121328 4.109445 3.623709 34 H 3.195862 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059845 4.106761 36 H 7.302188 8.312496 9.600775 10.033372 9.220646 37 H 8.340745 9.143965 10.514584 11.166454 10.527489 38 H 10.055767 10.629482 12.015074 12.850784 12.390348 39 H 8.144748 8.174165 9.455704 10.593236 10.578470 40 H 5.893508 6.117439 7.455313 8.467915 8.313852 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995528 4.059898 45 H 3.463033 4.490934 5.717381 6.142524 5.438013 46 H 3.324186 3.653434 4.731989 5.436514 5.219838 47 H 4.007345 4.726429 5.637062 5.957005 5.402465 48 H 2.666408 3.192195 3.926364 4.232194 3.842984 31 32 33 34 35 31 C 0.000000 32 H 6.472043 0.000000 33 H 3.117170 4.163172 0.000000 34 H 4.434974 5.040322 4.990452 0.000000 35 H 2.835357 7.123707 4.775676 3.474753 0.000000 36 H 7.860923 8.760494 8.544686 5.216189 5.207827 37 H 9.150402 8.403809 9.278468 5.631678 6.818144 38 H 11.044748 9.155412 10.910902 7.022418 8.942669 39 H 9.441233 7.423560 9.517835 5.019218 8.084087 40 H 7.126863 6.494794 7.597398 2.752248 5.630489 41 H 3.369651 5.280826 4.269638 3.172574 4.523808 42 H 3.390748 7.979689 4.876530 6.933496 6.066636 43 H 2.136503 7.996106 4.120421 6.556915 4.579107 44 H 2.813041 5.156232 2.674041 3.644858 2.556624 45 H 4.109389 4.602900 3.785351 2.558478 3.022905 46 H 4.246922 7.426669 6.270255 2.646015 3.063027 47 H 4.426128 8.601576 6.839901 3.874280 2.512201 48 H 3.062286 7.887488 5.749383 3.741839 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312228 0.000000 38 H 4.712221 2.456521 0.000000 39 H 6.302908 4.960175 4.306913 0.000000 40 H 4.764141 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804197 10.086091 7.324577 5.426023 42 H 11.096123 12.249505 13.922133 11.567816 9.485757 43 H 9.734636 11.177293 13.144220 11.543751 9.235807 44 H 6.030734 7.107290 9.061367 8.306322 6.113521 45 H 4.832539 5.528688 7.345082 6.678586 4.606675 46 H 5.807126 6.876375 8.453260 6.377325 4.041509 47 H 5.372223 6.965035 8.864990 7.545718 5.158376 48 H 6.703006 8.111958 9.924058 8.087238 5.702671 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995943 4.538487 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494521 6.390636 6.054387 4.766712 4.410453 47 H 4.896113 6.870052 5.981433 4.905119 4.824664 48 H 3.557314 5.128276 4.538817 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693165667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 4.00D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 3335 1992. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2613 448. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000042 0.000000709 0.000000335 2 9 0.000000358 0.000001083 0.000000667 3 9 -0.000000417 0.000000340 -0.000000118 4 8 -0.000000116 -0.000000072 -0.000000019 5 7 0.000000672 -0.000000215 0.000000523 6 7 0.000000662 -0.000000566 0.000000066 7 7 0.000001214 -0.000000512 0.000000542 8 7 -0.000000110 0.000000041 -0.000000085 9 7 -0.000000389 -0.000002062 -0.000001123 10 6 0.000000952 -0.000000674 0.000000182 11 6 0.000000823 -0.000000234 0.000000386 12 6 0.000000519 0.000000280 0.000000381 13 6 -0.000000013 0.000000285 0.000000167 14 6 -0.000000165 0.000000655 0.000000161 15 6 -0.000000677 0.000000826 -0.000000044 16 6 -0.000000234 0.000000467 0.000000163 17 6 -0.000000042 0.000000265 0.000000086 18 6 -0.000000137 -0.000000050 -0.000000125 19 6 -0.000000404 -0.000001690 -0.000000990 20 6 -0.000000184 -0.000000482 -0.000000372 21 6 -0.000000067 -0.000000656 -0.000000280 22 6 -0.000000164 -0.000001035 -0.000000489 23 6 -0.000000234 -0.000001334 -0.000000754 24 6 -0.000000427 -0.000001135 -0.000000764 25 6 -0.000000417 -0.000000694 -0.000000586 26 6 -0.000000036 0.000000546 0.000000162 27 6 -0.000000213 0.000000341 0.000000034 28 6 -0.000000270 0.000000557 0.000000059 29 6 -0.000000105 0.000000894 0.000000332 30 6 0.000000071 0.000001093 0.000000567 31 6 0.000000104 0.000000909 0.000000460 32 1 0.000001005 -0.000001137 0.000000129 33 1 0.000000882 0.000000225 0.000000590 34 1 -0.000000171 -0.000000111 -0.000000187 35 1 -0.000000015 0.000000934 0.000000387 36 1 -0.000000004 0.000000280 0.000000113 37 1 0.000000133 -0.000000491 -0.000000126 38 1 0.000000004 -0.000001182 -0.000000496 39 1 -0.000000608 -0.000001317 -0.000000959 40 1 -0.000000497 -0.000000609 -0.000000549 41 1 -0.000000342 0.000000061 -0.000000171 42 1 -0.000000148 0.000001054 0.000000358 43 1 0.000000206 0.000001391 0.000000719 44 1 0.000000645 0.000000448 0.000000616 45 1 0.000000532 0.000000032 0.000000299 46 1 -0.000000774 0.000000532 -0.000000234 47 1 -0.000000768 0.000001034 -0.000000027 48 1 -0.000000677 0.000000976 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000605 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 0.000000029 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= 3.91D-11 DEPred=-1.44D-11 R=-2.71D+00 Trust test=-2.71D+00 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 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 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.47895357D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235425D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85603 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 -0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14387 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15706 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 -0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11911 -0.00000 0.00000 -0.00000 -0.00000 2.11911 A80 2.08132 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08307 -0.00000 0.00000 -0.00000 -0.00000 2.08307 A82 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 A83 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14198 -0.00000 0.00000 -0.00000 -0.00000 3.14198 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11675 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11245 0.00000 0.00000 -0.00000 -0.00000 -3.11245 D5 1.28153 0.00000 0.00000 -0.00000 -0.00000 1.28153 D6 -0.82131 -0.00000 0.00000 -0.00000 -0.00000 -0.82131 D7 -2.92051 0.00000 0.00000 -0.00000 -0.00000 -2.92051 D8 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11642 0.00000 0.00000 -0.00000 -0.00000 3.11642 D10 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D11 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D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000018 0.000004 NO Predicted change in Energy=-6.216255D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979384 6.699118 2 9 0 -1.993587 10.817064 2.790059 3 9 0 2.391070 9.345637 -0.041705 4 8 0 1.083792 8.428312 4.480284 5 7 0 1.110961 11.214343 5.090830 6 7 0 2.125213 10.941046 5.939624 7 7 0 2.681805 12.650500 4.565856 8 7 0 -0.489285 7.380115 6.492279 9 7 0 3.766242 4.199944 11.972471 10 6 0 3.039721 11.827054 5.584923 11 6 0 1.460338 12.231164 4.281557 12 6 0 -0.109731 10.439020 5.114063 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352503 8.344424 4.379586 15 6 0 -1.369615 7.119280 3.455854 16 6 0 -1.475251 7.895616 5.810159 17 6 0 -2.183640 7.277648 8.054227 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981169 4.681998 11.262305 20 6 0 0.123672 6.433773 8.681939 21 6 0 -0.110555 6.363026 10.063670 22 6 0 0.820044 5.787201 10.912887 23 6 0 2.016357 5.273851 10.389999 24 6 0 2.265954 5.345830 9.012368 25 6 0 1.325540 5.921061 8.171991 26 6 0 0.071670 9.646019 2.730610 27 6 0 1.188202 9.284993 1.974452 28 6 0 1.302791 9.709721 0.659448 29 6 0 0.338847 10.493380 0.044091 30 6 0 -0.779694 10.860660 0.785679 31 6 0 -0.892157 10.436135 2.099932 32 1 0 3.997092 11.883991 6.085719 33 1 0 0.802750 12.631561 3.522649 34 1 0 0.898806 7.980887 5.329979 35 1 0 -2.210903 8.979288 4.143889 36 1 0 -2.733836 7.069989 8.960794 37 1 0 -1.020654 6.776434 10.485648 38 1 0 0.630867 5.739946 11.979857 39 1 0 3.190935 4.948828 8.607961 40 1 0 1.514061 5.969928 7.105435 41 1 0 1.960915 8.672302 2.421526 42 1 0 0.461926 10.806426 -0.986574 43 1 0 -1.566287 11.471870 0.357105 44 1 0 -0.941646 11.087925 4.835970 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489832 6.497034 3.635492 47 1 0 -2.264921 6.519246 3.637495 48 1 0 -1.371373 7.427253 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927244 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639108 4.246559 4.795711 0.000000 5 N 5.446915 3.884533 5.610139 2.852276 0.000000 6 N 5.938297 5.186487 6.196153 3.086756 1.350499 7 N 7.632948 5.326747 5.677700 4.515290 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384764 9 N 9.349247 12.699551 13.141906 9.011520 10.178865 10 C 7.218613 5.845130 6.183618 4.073983 2.083184 11 C 6.596215 4.019184 5.280448 3.826613 1.345701 12 C 4.088702 3.015432 5.833647 2.422627 1.446290 13 C 4.036804 2.886263 4.882651 1.404054 2.500585 14 C 2.848712 3.008576 5.879164 2.439818 3.848501 15 C 3.715549 3.808704 5.597529 2.963482 5.059244 16 C 1.737249 4.233738 7.162075 2.932752 4.268475 17 C 1.714648 6.346262 9.526209 4.977269 5.927367 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242484 7.976887 9.179124 20 C 3.982879 7.642662 9.472171 4.749097 6.060087 21 C 4.699297 8.734396 10.829252 6.071744 7.053830 22 C 6.073851 9.959737 11.624701 6.958693 7.964599 23 C 6.764699 10.225749 11.204477 6.763508 8.011890 24 C 6.297188 9.316395 9.899007 5.607048 7.152056 25 C 4.981853 7.997040 8.962582 4.469167 6.128494 26 C 5.267919 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595379 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156115 30 C 6.931677 2.343710 3.610208 4.799896 4.715293 31 C 5.611308 1.354449 4.068829 3.688062 3.682874 32 H 8.006219 6.920111 6.824066 4.796504 3.125377 33 H 6.777332 3.413003 5.101439 4.320110 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249222 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257169 10.606046 6.041051 6.850895 37 H 4.423486 8.746164 11.360714 6.574328 7.303621 38 H 6.770152 10.822073 12.673488 7.979728 8.812390 39 H 7.122453 9.755176 9.735936 5.795221 7.480186 40 H 4.926383 7.377045 7.952746 3.622182 5.632496 41 H 6.561040 4.513746 2.589579 2.251080 3.782800 42 H 8.877449 4.504732 2.597744 5.994053 6.125559 43 H 7.374030 2.555508 4.510054 5.769469 5.444459 44 H 4.150931 2.316398 6.159081 3.361913 2.072229 45 H 3.497183 3.845945 6.772780 2.721318 2.044502 46 H 4.208559 4.651741 5.471372 2.630551 5.189754 47 H 3.463569 4.388964 6.572918 3.945719 5.962608 48 H 4.611334 3.467615 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452107 6.445454 0.000000 9 N 9.194057 11.289191 7.632529 0.000000 10 C 1.321798 1.358184 5.749126 9.975039 0.000000 11 C 2.203554 1.322366 5.676354 11.356401 2.087228 12 C 2.434862 3.603310 3.376454 10.049228 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295819 14 C 4.612014 5.903611 2.477602 10.051376 5.733514 15 C 5.743590 6.945538 3.172207 10.364956 6.792519 16 C 4.717493 6.437261 1.305051 8.894117 5.990986 17 C 6.038066 8.044179 2.306733 7.760541 7.353778 18 C 5.252271 7.378215 1.378668 6.862484 6.559762 19 C 8.260707 10.412928 6.486681 1.163207 9.126222 20 C 5.642869 7.882505 2.462903 5.393135 6.868940 21 C 6.554745 8.806563 3.732658 4.832391 7.735568 22 C 7.280036 9.531832 4.877857 3.510297 8.354279 23 C 7.206579 9.422230 5.089873 2.592217 8.190269 24 C 6.384982 8.561693 4.252117 3.510859 7.372405 25 C 5.551863 7.754290 2.871212 4.833520 6.671738 26 C 4.023916 4.382675 4.427092 11.345553 4.659758 27 C 4.398078 4.502540 5.182016 11.509318 4.788079 28 C 5.483867 5.080344 6.531502 12.822274 5.635631 29 C 6.176473 5.530731 7.208145 13.915481 6.306681 30 C 5.916763 5.429110 6.690576 13.790394 6.209234 31 C 4.909448 4.874156 5.366030 12.572103 5.435023 32 H 2.101052 2.151162 6.370068 9.682547 1.081941 33 H 3.232416 2.149299 6.169744 12.299347 3.147101 34 H 3.261638 5.056507 1.907528 8.163358 4.409254 35 H 5.086753 6.131431 3.322087 10.947835 6.144542 36 H 6.908176 8.932343 3.350784 7.717407 8.207322 37 H 6.921474 9.124516 4.073546 5.635895 8.124809 38 H 8.109805 10.340673 5.835958 3.493170 9.151538 39 H 6.645484 8.712840 4.891961 3.494528 7.514760 40 H 5.142435 7.241763 2.525466 5.647407 6.240635 41 H 4.189416 4.576450 4.923846 10.699614 4.596016 42 H 7.124385 6.257631 8.281162 14.916465 7.132410 43 H 6.713677 6.095001 7.452702 14.704880 6.976500 44 H 3.262705 3.955250 4.086055 10.978986 4.118073 45 H 2.525008 4.187244 2.767007 9.223775 3.752447 46 H 5.647718 6.984984 2.990161 9.638257 6.683348 47 H 6.642694 7.932479 3.470414 10.546370 7.752711 48 H 6.086796 6.954802 4.179249 11.326968 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214494 4.789565 4.817749 3.915583 4.672553 18 C 6.680886 4.387789 4.270168 3.670776 4.346705 19 C 10.393925 8.972059 8.928114 8.919972 9.263388 20 C 7.399985 5.369006 5.282848 4.933551 5.478302 21 C 8.386631 6.411890 6.528380 6.146315 6.769076 22 C 9.268720 7.492012 7.594975 7.344615 7.885200 23 C 9.275043 7.683405 7.629074 7.543388 7.934279 24 C 8.392700 6.839681 6.597963 6.599050 6.872942 25 C 7.414246 5.641177 5.342740 5.237074 5.562512 26 C 3.319158 2.518453 1.525002 2.538018 2.997948 27 C 3.751895 3.587976 2.534604 3.622778 3.664327 28 C 4.416127 4.729767 3.809702 4.770120 4.655322 29 C 4.715268 5.090069 4.354538 5.125933 5.093478 30 C 4.372320 4.400175 3.851719 4.424445 4.634195 31 C 3.676390 3.114030 2.564716 3.127938 3.614971 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601235 4.874321 5.925274 34 H 4.413544 2.665743 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131671 5.747489 5.877042 4.951741 5.671675 37 H 8.625552 6.564925 6.820720 6.312900 7.046795 38 H 10.103849 8.352778 8.556534 8.275336 8.863584 39 H 8.645528 7.296844 6.939097 7.074748 7.214825 40 H 6.868789 5.155099 4.627086 4.613640 4.791246 41 H 4.046702 3.828658 2.726203 3.862672 3.817609 42 H 5.547964 6.138367 5.438428 6.176509 6.056793 43 H 5.013812 5.081042 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732846 4.178948 46 H 6.091043 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028544 2.502848 3.717706 1.403228 22 C 5.979266 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764113 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992561 8.553450 12.907454 9.546682 30 C 5.875431 8.224404 7.967954 12.731050 9.097490 31 C 4.534316 6.862769 6.616151 11.491816 7.770047 32 H 6.777138 7.955806 7.073274 8.927365 7.172769 33 H 5.731594 7.623523 7.225563 11.306783 8.092713 34 H 2.423631 4.173433 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741452 2.729871 4.583060 2.163391 38 H 6.866427 5.069176 4.648109 2.675454 3.408065 39 H 6.187451 5.883544 4.634032 2.675956 3.408612 40 H 3.784441 4.035261 2.687820 4.592466 2.152603 41 H 4.888078 7.130899 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616716 43 H 6.521786 8.787395 8.671921 13.627367 9.876298 44 H 3.380032 5.139838 5.009020 9.885452 6.130866 45 H 2.556541 3.927161 3.540191 8.132906 4.485797 46 H 2.766994 4.796203 4.187645 8.573825 5.083996 47 H 2.690435 4.482109 4.395357 9.435819 5.582034 48 H 3.436360 5.706858 5.403216 10.241556 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036480 9.077455 9.031273 7.922561 6.712386 27 C 8.698282 9.605504 9.359302 8.137003 7.052971 28 C 10.081533 10.988731 10.717731 9.473251 8.413844 29 C 10.846831 11.853708 11.708772 10.518602 9.377762 30 C 10.332355 11.439382 11.457456 10.361839 9.131771 31 C 8.978989 10.110014 10.189889 9.146946 7.885048 32 H 7.948453 8.400358 8.132902 7.369508 6.859027 33 H 9.105691 10.072794 10.137516 9.239039 8.180495 34 H 5.103343 5.998943 5.846432 4.729968 3.535819 35 H 6.804417 8.074366 8.403206 7.546280 6.171288 36 H 2.932190 4.252796 5.275705 5.288977 4.291944 37 H 1.085012 2.132905 3.389740 3.875431 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247794 9.040387 8.663089 7.389023 6.406316 42 H 11.923901 12.919675 12.745668 11.534793 10.415946 43 H 11.065119 12.224343 12.325167 11.275106 10.012322 44 H 7.095367 8.254098 8.567408 7.791190 6.554819 45 H 5.426154 6.526816 6.825767 6.107345 4.917481 46 H 6.440751 7.428331 7.307566 6.150643 4.920076 47 H 6.779486 7.936260 8.091765 7.127060 5.814714 48 H 7.831981 8.935016 8.935039 7.822236 6.540021 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627984 5.616687 6.436701 7.198459 7.208003 33 H 3.174156 3.707426 4.121300 4.109427 3.623703 34 H 3.195863 3.611649 4.996593 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302190 8.312497 9.600776 10.033373 9.220648 37 H 8.340761 9.143980 10.514598 11.166469 10.527505 38 H 10.055778 10.629493 12.015085 12.850795 12.390360 39 H 8.144733 8.174149 9.455689 10.593221 10.578457 40 H 5.893490 6.117420 7.455296 8.467900 8.313837 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996887 4.937640 4.995524 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324184 3.653432 4.731986 5.436511 5.219835 47 H 4.007344 4.726428 5.637062 5.957004 5.402465 48 H 2.666407 3.192195 3.926363 4.232193 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472058 0.000000 33 H 3.117166 4.163172 0.000000 34 H 4.434974 5.040312 4.990435 0.000000 35 H 2.835358 7.123706 4.775682 3.474752 0.000000 36 H 7.860925 8.760483 8.544703 5.216190 5.207826 37 H 9.150418 8.403826 9.278506 5.631691 6.818150 38 H 11.044759 9.155415 10.910925 7.022427 8.942672 39 H 9.441219 7.423481 9.517784 5.019203 8.084083 40 H 7.126847 6.494722 7.597347 2.752224 5.630485 41 H 3.369651 5.280840 4.269607 3.172575 4.523808 42 H 3.390748 7.979716 4.876512 6.933497 6.066637 43 H 2.136503 7.996127 4.120423 6.556915 4.579108 44 H 2.813038 5.156231 2.674050 3.644859 2.556627 45 H 4.109387 4.602896 3.785355 2.558479 3.022900 46 H 4.246919 7.426668 6.270241 2.646019 3.063027 47 H 4.426127 8.601575 6.839897 3.874282 2.512202 48 H 3.062285 7.887494 5.749373 3.741843 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312217 0.000000 38 H 4.712216 2.456520 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764149 4.301287 4.959124 2.472274 0.000000 41 H 8.207930 8.804211 10.086101 7.324561 5.426003 42 H 11.096124 12.249520 13.922144 11.567802 9.485742 43 H 9.734639 11.177308 13.144231 11.543738 9.235793 44 H 6.030748 7.107324 9.061391 8.306302 6.113499 45 H 4.832546 5.528721 7.345105 6.678565 4.606648 46 H 5.807122 6.876370 8.453258 6.377338 4.041525 47 H 5.372217 6.965023 8.864982 7.545735 5.158397 48 H 6.703002 8.111955 9.924057 8.087247 5.702681 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995938 4.538483 0.000000 45 H 4.566546 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390633 6.054385 4.766714 4.410454 47 H 4.896113 6.870052 5.981432 4.905123 4.824662 48 H 3.557315 5.128274 4.538815 4.413942 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695190899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000013 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2760. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2865 2405. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 940. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2976 2767. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000015 0.000000714 0.000000307 2 9 0.000000287 0.000001106 0.000000662 3 9 -0.000000452 0.000000355 -0.000000107 4 8 -0.000000152 -0.000000024 -0.000000179 5 7 0.000000694 -0.000000149 0.000000268 6 7 0.000000784 -0.000000627 0.000000287 7 7 0.000000964 -0.000000565 0.000000418 8 7 -0.000000215 0.000000055 -0.000000094 9 7 -0.000000470 -0.000002021 -0.000001191 10 6 0.000000945 -0.000000735 0.000000149 11 6 0.000000944 0.000000006 0.000000520 12 6 0.000000472 0.000000132 0.000000363 13 6 0.000000049 0.000000335 0.000000161 14 6 -0.000000195 0.000000637 0.000000182 15 6 -0.000000616 0.000000809 -0.000000016 16 6 -0.000000108 0.000000445 0.000000077 17 6 -0.000000017 0.000000279 0.000000087 18 6 -0.000000146 -0.000000067 -0.000000054 19 6 -0.000000124 -0.000001860 -0.000000753 20 6 -0.000000187 -0.000000484 -0.000000291 21 6 -0.000000045 -0.000000619 -0.000000387 22 6 -0.000000204 -0.000000989 -0.000000489 23 6 -0.000000420 -0.000001238 -0.000000809 24 6 -0.000000457 -0.000001128 -0.000000930 25 6 -0.000000444 -0.000000731 -0.000000551 26 6 0.000000003 0.000000523 0.000000256 27 6 -0.000000203 0.000000347 0.000000017 28 6 -0.000000249 0.000000530 0.000000092 29 6 -0.000000108 0.000000913 0.000000336 30 6 0.000000096 0.000001094 0.000000505 31 6 0.000000125 0.000000917 0.000000470 32 1 0.000001007 -0.000001138 0.000000116 33 1 0.000000914 0.000000180 0.000000663 34 1 -0.000000167 -0.000000156 -0.000000139 35 1 -0.000000043 0.000000929 0.000000388 36 1 0.000000040 0.000000264 0.000000130 37 1 0.000000141 -0.000000446 -0.000000126 38 1 0.000000043 -0.000001171 -0.000000475 39 1 -0.000000598 -0.000001363 -0.000000936 40 1 -0.000000521 -0.000000622 -0.000000574 41 1 -0.000000319 0.000000050 -0.000000168 42 1 -0.000000146 0.000001042 0.000000375 43 1 0.000000200 0.000001384 0.000000730 44 1 0.000000641 0.000000463 0.000000572 45 1 0.000000526 0.000000058 0.000000372 46 1 -0.000000791 0.000000537 -0.000000243 47 1 -0.000000786 0.000001031 -0.000000018 48 1 -0.000000676 0.000000997 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002021 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000040 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= -7.73D-12 DEPred=-6.22D-12 R= 1.24D+00 Trust test= 1.24D+00 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 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 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-3.15996724D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85603 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 0.000161 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.357287D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979388 6.699117 2 9 0 -1.993586 10.817058 2.790058 3 9 0 2.391082 9.345649 -0.041698 4 8 0 1.083796 8.428310 4.480285 5 7 0 1.110952 11.214349 5.090829 6 7 0 2.125217 10.941049 5.939607 7 7 0 2.681773 12.650531 4.565859 8 7 0 -0.489283 7.380107 6.492276 9 7 0 3.766233 4.199926 11.972470 10 6 0 3.039712 11.827073 5.584908 11 6 0 1.460307 12.231187 4.281569 12 6 0 -0.109733 10.439015 5.114067 13 6 0 -0.053226 9.196318 4.182439 14 6 0 -1.352498 8.344417 4.379583 15 6 0 -1.369604 7.119273 3.455851 16 6 0 -1.475248 7.895610 5.810156 17 6 0 -2.183636 7.277655 8.054228 18 6 0 -0.864002 7.030441 7.772137 19 6 0 2.981162 4.681983 11.262305 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110536 6.363065 10.063675 22 6 0 0.820061 5.787237 10.912892 23 6 0 2.016352 5.273841 10.389999 24 6 0 2.265931 5.345780 9.012361 25 6 0 1.325520 5.921015 8.171985 26 6 0 0.071675 9.646019 2.730613 27 6 0 1.188210 9.284997 1.974456 28 6 0 1.302801 9.709728 0.659453 29 6 0 0.338856 10.493384 0.044095 30 6 0 -0.779688 10.860660 0.785681 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997088 11.884012 6.085692 33 1 0 0.802705 12.631589 3.522676 34 1 0 0.898810 7.980882 5.329979 35 1 0 -2.210899 8.979278 4.143883 36 1 0 -2.733830 7.069999 8.960797 37 1 0 -1.020617 6.776509 10.485655 38 1 0 0.630899 5.740013 11.979866 39 1 0 3.190895 4.948743 8.607951 40 1 0 1.514025 5.969851 7.105424 41 1 0 1.960924 8.672309 2.421531 42 1 0 0.461936 10.806432 -0.986569 43 1 0 -1.566283 11.471868 0.357106 44 1 0 -0.941654 11.087914 4.835977 45 1 0 -0.251921 10.115135 6.146431 46 1 0 -0.489820 6.497029 3.635493 47 1 0 -2.264909 6.519237 3.637489 48 1 0 -1.371358 7.427246 2.407449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927237 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795710 0.000000 5 N 5.446906 3.884527 5.610135 2.852282 0.000000 6 N 5.938299 5.186479 6.196128 3.086752 1.350499 7 N 7.632937 5.326733 5.677705 4.515308 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384771 9 N 9.349247 12.699552 13.141908 9.011522 10.178881 10 C 7.218612 5.845118 6.183598 4.073989 2.083184 11 C 6.596199 4.019172 5.280465 3.826633 1.345701 12 C 4.088690 3.015433 5.833647 2.422628 1.446290 13 C 4.036800 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715557 3.808707 5.597531 2.963480 5.059245 16 C 1.737249 4.233736 7.162075 2.932752 4.268476 17 C 1.714649 6.346257 9.526209 4.977268 5.927361 18 C 2.543235 6.358894 8.775636 4.072376 5.347424 19 C 8.188894 11.583014 12.242485 7.976889 9.179139 20 C 3.982879 7.642660 9.472171 4.749097 6.060092 21 C 4.699298 8.734382 10.829241 6.071730 7.053806 22 C 6.073852 9.959725 11.624691 6.958682 7.964582 23 C 6.764698 10.225749 11.204478 6.763509 8.011902 24 C 6.297186 9.316406 9.899020 5.607063 7.152097 25 C 4.981851 7.997051 8.962596 4.469184 6.128535 26 C 5.267916 2.374904 3.627062 2.359779 3.018340 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035932 4.683779 29 C 7.843983 3.617370 2.352932 4.949671 5.156108 30 C 6.931673 2.343710 3.610207 4.799895 4.715285 31 C 5.611304 1.354449 4.068829 3.688062 3.682867 32 H 8.006222 6.920099 6.824035 4.796507 3.125377 33 H 6.777308 3.412990 5.101481 4.320137 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249232 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448641 7.257163 10.606046 6.041049 6.850886 37 H 4.423488 8.746137 11.360692 6.574304 7.303571 38 H 6.770154 10.822055 12.673471 7.979711 8.812357 39 H 7.122450 9.755196 9.735960 5.795247 7.480249 40 H 4.926378 7.377068 7.952773 3.622220 5.632567 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994052 6.125552 43 H 7.374025 2.555508 4.510054 5.769469 5.444450 44 H 4.150910 2.316400 6.159086 3.361913 2.072228 45 H 3.497174 3.845950 6.772778 2.721316 2.044503 46 H 4.208566 4.651744 5.471377 2.630548 5.189757 47 H 3.463581 4.388965 6.572920 3.945718 5.962609 48 H 4.611341 3.467619 4.882064 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452119 6.445468 0.000000 9 N 9.194081 11.289228 7.632528 0.000000 10 C 1.321798 1.358184 5.749142 9.975077 0.000000 11 C 2.203554 1.322366 5.676364 11.356426 2.087228 12 C 2.434862 3.603310 3.376453 10.049230 3.473816 13 C 3.298081 4.422536 2.970542 10.011832 4.295818 14 C 4.612015 5.903615 2.477601 10.051375 5.733516 15 C 5.743587 6.945545 3.172203 10.364950 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038071 8.044174 2.306734 7.760540 7.353782 18 C 5.252281 7.378222 1.378668 6.862484 6.559774 19 C 8.260730 10.412962 6.486681 1.163207 9.126257 20 C 5.642883 7.882519 2.462903 5.393134 6.868959 21 C 6.554729 8.806543 3.732654 4.832391 7.735554 22 C 7.280026 9.531821 4.877854 3.510297 8.354273 23 C 7.206600 9.422258 5.089872 2.592218 8.190299 24 C 6.385034 8.561758 4.252119 3.510859 7.372471 25 C 5.551916 7.754351 2.871216 4.833520 6.671802 26 C 4.023901 4.382675 4.427092 11.345555 4.659747 27 C 4.398058 4.502546 5.182016 11.509320 4.788065 28 C 5.483844 5.080344 6.531503 12.822276 5.635611 29 C 6.176451 5.530723 7.208145 13.915483 6.306659 30 C 5.916746 5.429097 6.690576 13.790396 6.209214 31 C 4.909435 4.874146 5.366030 12.572104 5.435008 32 H 2.101052 2.151162 6.370086 9.682594 1.081941 33 H 3.232416 2.149299 6.169751 12.299368 3.147101 34 H 3.261643 5.056527 1.907529 8.163359 4.409267 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908181 8.932334 3.350784 7.717404 8.207324 37 H 6.921432 9.124462 4.073539 5.635896 8.124764 38 H 8.109778 10.340641 5.835954 3.493171 9.151512 39 H 6.645560 8.712936 4.891965 3.494528 7.514857 40 H 5.142519 7.241859 2.525473 5.647407 6.240732 41 H 4.189395 4.576464 4.923847 10.699616 4.596006 42 H 7.124362 6.257622 8.281162 14.916467 7.132387 43 H 6.713662 6.094984 7.452701 14.704882 6.976479 44 H 3.262708 3.955245 4.086050 10.978985 4.118073 45 H 2.525014 4.187243 2.767007 9.223773 3.752451 46 H 5.647714 6.984996 2.990156 9.638249 6.683350 47 H 6.642693 7.932484 3.470411 10.546363 7.752713 48 H 6.086788 6.954805 4.179245 11.326961 6.993730 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392792 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901006 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969525 2.522588 1.504339 2.481252 17 C 7.214483 4.789553 4.817745 3.915583 4.672558 18 C 6.680886 4.387782 4.270166 3.670775 4.346705 19 C 10.393948 8.972060 8.928114 8.919971 9.263382 20 C 7.399993 5.369001 5.282846 4.933550 5.478301 21 C 8.386606 6.411863 6.528365 6.146310 6.769079 22 C 9.268703 7.491991 7.594963 7.344611 7.885201 23 C 9.275061 7.683405 7.629074 7.543387 7.934274 24 C 8.392750 6.839701 6.597976 6.599052 6.872931 25 C 7.414295 5.641200 5.342755 5.237076 5.562502 26 C 3.319165 2.518453 1.525002 2.538019 2.997949 27 C 3.751912 3.587975 2.534604 3.622778 3.664329 28 C 4.416140 4.729767 3.809702 4.770121 4.655325 29 C 4.715273 5.090069 4.354538 5.125933 5.093481 30 C 4.372317 4.400176 3.851719 4.424445 4.634197 31 C 3.676387 3.114031 2.564716 3.127938 3.614973 32 H 3.132195 4.460723 5.220260 6.637591 7.643309 33 H 1.081055 2.858750 3.601249 4.874324 5.925286 34 H 4.413563 2.665744 1.923670 2.470586 3.066010 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131656 5.747477 5.877038 4.951741 5.671681 37 H 8.625496 6.564877 6.820693 6.312892 7.046802 38 H 10.103813 8.352745 8.556515 8.275330 8.863588 39 H 8.645607 7.296880 6.939120 7.074753 7.214810 40 H 6.868870 5.155145 4.627117 4.613646 4.791228 41 H 4.046724 3.828657 2.726203 3.862673 3.817611 42 H 5.547968 6.138368 5.438428 6.176510 6.056796 43 H 5.013803 5.081043 4.701132 5.099703 5.346587 44 H 2.717326 1.091099 2.189646 2.811381 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178950 46 H 6.091057 4.227280 2.788534 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882899 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597312 2.535712 1.469441 4.229928 0.000000 21 C 4.722664 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452352 2.424894 23 C 6.327708 5.206822 4.270279 1.429011 2.800917 24 C 5.545463 4.944573 3.764667 2.452433 2.425319 25 C 4.161917 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853927 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546681 30 C 5.875430 8.224401 7.967951 12.731051 9.097488 31 C 4.534315 6.862764 6.616149 11.491817 7.770045 32 H 6.777148 7.955816 7.073291 8.927410 7.172794 33 H 5.731591 7.623504 7.225558 11.306801 8.092715 34 H 2.423632 4.173432 3.158319 7.100100 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829013 2.741459 2.729870 4.583061 2.163391 38 H 6.866424 5.069180 4.648109 2.675454 3.408064 39 H 6.187453 5.883539 4.634031 2.675956 3.408612 40 H 3.784444 4.035254 2.687819 4.592467 2.152602 41 H 4.888079 7.130898 6.269364 9.753095 6.897772 42 H 7.643366 10.059191 9.629702 13.924449 10.616715 43 H 6.521784 8.787391 8.671918 13.627367 9.876296 44 H 3.380023 5.139818 5.009007 9.885450 6.130856 45 H 2.556541 3.927149 3.540183 8.132903 4.485790 46 H 2.766994 4.796208 4.187644 8.573818 5.083993 47 H 2.690436 4.482118 4.395359 9.435813 5.582033 48 H 3.436360 5.706863 5.403216 10.241551 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036466 9.077443 9.031273 7.922574 6.712400 27 C 8.698269 9.605493 9.359303 8.137016 7.052985 28 C 10.081521 10.988721 10.717731 9.473264 8.413857 29 C 10.846818 11.853697 11.708772 10.518614 9.377775 30 C 10.332342 11.439371 11.457456 10.361851 9.131783 31 C 8.978974 10.110002 10.189889 9.146958 7.885060 32 H 7.948445 8.400359 8.132941 7.369585 6.859098 33 H 9.105662 10.072773 10.137530 9.239085 8.180539 34 H 5.103331 5.998933 5.846432 4.729981 3.535835 35 H 6.804413 8.074362 8.403206 7.546283 6.171291 36 H 2.932196 4.252799 5.275702 5.288970 4.291936 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875421 3.411257 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247782 9.040377 8.663090 7.389037 6.406331 42 H 11.923888 12.919665 12.745668 11.534805 10.415958 43 H 11.065105 12.224332 12.325167 11.275117 10.012334 44 H 7.095335 8.254072 8.567403 7.791206 6.554836 45 H 5.426123 6.526790 6.825763 6.107362 4.917502 46 H 6.440754 7.428332 7.307559 6.150629 4.920061 47 H 6.779496 7.936268 8.091760 7.127044 5.814697 48 H 7.831982 8.935015 8.935033 7.822227 6.540012 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627969 5.616666 6.436673 7.198430 7.207978 33 H 3.174177 3.707462 4.121336 4.109452 3.623713 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600774 10.033371 9.220645 37 H 8.340736 9.143956 10.514575 11.166445 10.527479 38 H 10.055760 10.629475 12.015067 12.850777 12.390341 39 H 8.144756 8.174173 9.455713 10.593244 10.578478 40 H 5.893519 6.117449 7.455323 8.467925 8.313861 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995529 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324187 3.653436 4.731991 5.436515 5.219839 47 H 4.007345 4.726430 5.637063 5.957006 5.402466 48 H 2.666408 3.192195 3.926365 4.232196 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472040 0.000000 33 H 3.117173 4.163172 0.000000 34 H 4.434974 5.040323 4.990457 0.000000 35 H 2.835357 7.123707 4.775676 3.474753 0.000000 36 H 7.860921 8.760492 8.544678 5.216188 5.207827 37 H 9.150392 8.403786 9.278445 5.631670 6.818140 38 H 11.044741 9.155394 10.910885 7.022412 8.942667 39 H 9.441241 7.423591 9.517857 5.019226 8.084090 40 H 7.126872 6.494825 7.597422 2.752261 5.630492 41 H 3.369651 5.280822 4.269648 3.172574 4.523808 42 H 3.390748 7.979684 4.876536 6.933496 6.066636 43 H 2.136503 7.996102 4.120423 6.556915 4.579106 44 H 2.813042 5.156232 2.674039 3.644859 2.556623 45 H 4.109389 4.602901 3.785350 2.558478 3.022907 46 H 4.246923 7.426668 6.270261 2.646014 3.063027 47 H 4.426128 8.601576 6.839904 3.874279 2.512201 48 H 3.062287 7.887487 5.749388 3.741838 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312235 0.000000 38 H 4.712223 2.456521 0.000000 39 H 6.302904 4.960175 4.306913 0.000000 40 H 4.764137 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804189 10.086084 7.324586 5.426035 42 H 11.096122 12.249496 13.922126 11.567824 9.485766 43 H 9.734635 11.177283 13.144213 11.543758 9.235815 44 H 6.030727 7.107271 9.061353 8.306334 6.113536 45 H 4.832533 5.528669 7.345068 6.678598 4.606691 46 H 5.807128 6.876378 8.453262 6.377319 4.041501 47 H 5.372227 6.965043 8.864996 7.545710 5.158366 48 H 6.703008 8.111959 9.924059 8.087234 5.702666 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538487 0.000000 45 H 4.566542 7.201887 6.089709 1.771813 0.000000 46 H 3.494523 6.390637 6.054388 4.766711 4.410452 47 H 4.896114 6.870053 5.981434 4.905118 4.824665 48 H 3.557314 5.128277 4.538818 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693124706 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000021 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 25. 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 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2441 612. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000041 0.000000715 0.000000316 2 9 0.000000357 0.000001085 0.000000665 3 9 -0.000000419 0.000000339 -0.000000117 4 8 -0.000000140 -0.000000066 -0.000000014 5 7 0.000000777 -0.000000088 0.000000468 6 7 0.000000646 -0.000000587 0.000000086 7 7 0.000001095 -0.000000439 0.000000389 8 7 -0.000000121 0.000000027 -0.000000033 9 7 -0.000000358 -0.000002083 -0.000001095 10 6 0.000000944 -0.000000796 0.000000303 11 6 0.000000785 -0.000000271 0.000000388 12 6 0.000000523 0.000000265 0.000000381 13 6 0.000000007 0.000000284 0.000000163 14 6 -0.000000163 0.000000646 0.000000148 15 6 -0.000000674 0.000000829 -0.000000045 16 6 -0.000000266 0.000000489 0.000000140 17 6 -0.000000007 0.000000261 0.000000094 18 6 -0.000000109 -0.000000055 -0.000000137 19 6 -0.000000543 -0.000001602 -0.000001117 20 6 -0.000000200 -0.000000471 -0.000000405 21 6 -0.000000024 -0.000000679 -0.000000257 22 6 -0.000000075 -0.000001075 -0.000000509 23 6 -0.000000226 -0.000001337 -0.000000750 24 6 -0.000000436 -0.000001144 -0.000000663 25 6 -0.000000400 -0.000000709 -0.000000544 26 6 -0.000000022 0.000000536 0.000000171 27 6 -0.000000224 0.000000343 0.000000044 28 6 -0.000000268 0.000000557 0.000000052 29 6 -0.000000098 0.000000891 0.000000327 30 6 0.000000059 0.000001098 0.000000574 31 6 0.000000107 0.000000907 0.000000459 32 1 0.000001040 -0.000001124 0.000000139 33 1 0.000000936 0.000000205 0.000000635 34 1 -0.000000164 -0.000000105 -0.000000197 35 1 -0.000000017 0.000000933 0.000000392 36 1 -0.000000021 0.000000276 0.000000123 37 1 0.000000113 -0.000000491 -0.000000120 38 1 0.000000001 -0.000001184 -0.000000524 39 1 -0.000000626 -0.000001301 -0.000000954 40 1 -0.000000490 -0.000000604 -0.000000560 41 1 -0.000000344 0.000000062 -0.000000172 42 1 -0.000000149 0.000001054 0.000000358 43 1 0.000000207 0.000001391 0.000000716 44 1 0.000000644 0.000000447 0.000000623 45 1 0.000000526 0.000000034 0.000000300 46 1 -0.000000776 0.000000533 -0.000000234 47 1 -0.000000769 0.000001033 -0.000000026 48 1 -0.000000677 0.000000974 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002083 RMS 0.000000605 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 0.000000035 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= -5.91D-12 DEPred=-1.36D-11 R= 4.36D-01 Trust test= 4.36D-01 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 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 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-2.44892598D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 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0.01324 -0.00000 0.00000 0.00000 0.00000 0.01324 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-1.062283D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979386 6.699118 2 9 0 -1.993587 10.817063 2.790059 3 9 0 2.391071 9.345639 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110960 11.214344 5.090830 6 7 0 2.125212 10.941048 5.939622 7 7 0 2.681801 12.650504 4.565856 8 7 0 -0.489284 7.380114 6.492279 9 7 0 3.766241 4.199940 11.972470 10 6 0 3.039720 11.827057 5.584922 11 6 0 1.460334 12.231167 4.281558 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277650 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981167 4.681995 11.262305 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110552 6.363031 10.063671 22 6 0 0.820046 5.787205 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265951 5.345823 9.012367 25 6 0 1.325538 5.921055 8.171990 26 6 0 0.071671 9.646019 2.730610 27 6 0 1.188203 9.284993 1.974452 28 6 0 1.302793 9.709722 0.659448 29 6 0 0.338848 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883995 6.085716 33 1 0 0.802745 12.631563 3.522651 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979287 4.143888 36 1 0 -2.733835 7.069992 8.960795 37 1 0 -1.020649 6.776443 10.485649 38 1 0 0.630871 5.739954 11.979858 39 1 0 3.190930 4.948816 8.607960 40 1 0 1.514056 5.969917 7.105433 41 1 0 1.960916 8.672303 2.421527 42 1 0 0.461927 10.806426 -0.986573 43 1 0 -1.566287 11.471870 0.357105 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251924 10.115142 6.146428 46 1 0 -0.489830 6.497034 3.635493 47 1 0 -2.264919 6.519245 3.637495 48 1 0 -1.371370 7.427252 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927242 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639108 4.246559 4.795711 0.000000 5 N 5.446913 3.884533 5.610138 2.852276 0.000000 6 N 5.938296 5.186486 6.196150 3.086756 1.350499 7 N 7.632946 5.326746 5.677700 4.515292 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349247 12.699552 13.141906 9.011521 10.178868 10 C 7.218612 5.845128 6.183616 4.073984 2.083184 11 C 6.596212 4.019183 5.280449 3.826615 1.345701 12 C 4.088699 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008576 5.879165 2.439818 3.848501 15 C 3.715551 3.808704 5.597530 2.963482 5.059244 16 C 1.737249 4.233738 7.162075 2.932752 4.268475 17 C 1.714649 6.346261 9.526209 4.977269 5.927366 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242484 7.976887 9.179127 20 C 3.982879 7.642662 9.472171 4.749097 6.060089 21 C 4.699297 8.734395 10.829251 6.071742 7.053828 22 C 6.073851 9.959736 11.624700 6.958692 7.964598 23 C 6.764699 10.225749 11.204478 6.763508 8.011892 24 C 6.297188 9.316396 9.899009 5.607050 7.152062 25 C 4.981853 7.997041 8.962584 4.469169 6.128500 26 C 5.267919 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611307 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920110 6.824063 4.796505 3.125377 33 H 6.777328 3.413002 5.101442 4.320113 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850893 37 H 4.423486 8.746160 11.360711 6.574325 7.303615 38 H 6.770153 10.822071 12.673486 7.979726 8.812386 39 H 7.122453 9.755178 9.735939 5.795224 7.480195 40 H 4.926382 7.377048 7.952750 3.622187 5.632506 41 H 6.561040 4.513746 2.589579 2.251080 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150928 2.316398 6.159082 3.361913 2.072229 45 H 3.497180 3.845946 6.772779 2.721318 2.044502 46 H 4.208560 4.651741 5.471373 2.630550 5.189754 47 H 3.463571 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452109 6.445456 0.000000 9 N 9.194061 11.289197 7.632529 0.000000 10 C 1.321798 1.358184 5.749128 9.975045 0.000000 11 C 2.203554 1.322366 5.676356 11.356405 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298086 4.422531 2.970542 10.011832 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733514 15 C 5.743590 6.945539 3.172206 10.364955 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038065 8.044178 2.306733 7.760541 7.353778 18 C 5.252272 7.378216 1.378668 6.862484 6.559763 19 C 8.260711 10.412934 6.486681 1.163207 9.126228 20 C 5.642871 7.882507 2.462903 5.393135 6.868943 21 C 6.554743 8.806561 3.732658 4.832391 7.735567 22 C 7.280035 9.531831 4.877856 3.510297 8.354279 23 C 7.206583 9.422234 5.089873 2.592218 8.190273 24 C 6.384990 8.561702 4.252117 3.510859 7.372414 25 C 5.551871 7.754298 2.871213 4.833520 6.671747 26 C 4.023915 4.382675 4.427092 11.345554 4.659757 27 C 4.398076 4.502540 5.182016 11.509318 4.788078 28 C 5.483865 5.080343 6.531503 12.822275 5.635629 29 C 6.176471 5.530729 7.208145 13.915482 6.306679 30 C 5.916761 5.429109 6.690577 13.790395 6.209232 31 C 4.909447 4.874155 5.366030 12.572104 5.435022 32 H 2.101052 2.151162 6.370070 9.682554 1.081941 33 H 3.232416 2.149299 6.169745 12.299351 3.147101 34 H 3.261639 5.056509 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144542 36 H 6.908176 8.932341 3.350784 7.717407 8.207321 37 H 6.921469 9.124509 4.073545 5.635895 8.124803 38 H 8.109802 10.340670 5.835957 3.493170 9.151535 39 H 6.645496 8.712853 4.891962 3.494528 7.514774 40 H 5.142447 7.241776 2.525467 5.647407 6.240648 41 H 4.189414 4.576451 4.923846 10.699615 4.596015 42 H 7.124382 6.257630 8.281162 14.916466 7.132408 43 H 6.713676 6.094999 7.452702 14.704881 6.976498 44 H 3.262706 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767007 9.223775 3.752448 46 H 5.647718 6.984985 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470413 10.546368 7.752711 48 H 6.086796 6.954802 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789563 4.817748 3.915583 4.672554 18 C 6.680886 4.387789 4.270168 3.670775 4.346705 19 C 10.393929 8.972060 8.928114 8.919972 9.263386 20 C 7.399987 5.369006 5.282848 4.933551 5.478302 21 C 8.386628 6.411887 6.528378 6.146314 6.769076 22 C 9.268718 7.492010 7.594974 7.344615 7.885200 23 C 9.275046 7.683406 7.629075 7.543388 7.934278 24 C 8.392707 6.839684 6.597965 6.599050 6.872940 25 C 7.414253 5.641181 5.342742 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751897 3.587976 2.534604 3.622778 3.664327 28 C 4.416127 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874321 5.925275 34 H 4.413546 2.665743 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131669 5.747487 5.877042 4.951741 5.671676 37 H 8.625546 6.564919 6.820717 6.312899 7.046796 38 H 10.103845 8.352775 8.556532 8.275336 8.863584 39 H 8.645539 7.296849 6.939100 7.074749 7.214822 40 H 6.868799 5.155106 4.627090 4.613641 4.791243 41 H 4.046703 3.828658 2.726203 3.862672 3.817610 42 H 5.547964 6.138367 5.438428 6.176509 6.056794 43 H 5.013810 5.081042 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732846 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403227 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764667 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290604 6.763102 27 C 4.872063 7.236188 6.550398 10.519816 7.365668 28 C 6.126853 8.529533 7.903411 11.853926 8.745429 29 C 6.579276 8.992560 8.553450 12.907454 9.546682 30 C 5.875430 8.224403 7.967953 12.731051 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955807 7.073276 8.927372 7.172773 33 H 5.731593 7.623520 7.225563 11.306786 8.092714 34 H 2.423631 4.173432 3.158320 7.100099 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940728 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888079 7.130898 6.269364 9.753094 6.897771 42 H 7.643366 10.059193 9.629703 13.924448 10.616716 43 H 6.521785 8.787394 8.671920 13.627367 9.876298 44 H 3.380031 5.139835 5.009019 9.885453 6.130865 45 H 2.556541 3.927159 3.540190 8.132906 4.485797 46 H 2.766994 4.796203 4.187644 8.573824 5.083995 47 H 2.690435 4.482110 4.395357 9.435817 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036479 9.077454 9.031274 7.922563 6.712388 27 C 8.698281 9.605503 9.359303 8.137004 7.052973 28 C 10.081532 10.988730 10.717731 9.473253 8.413846 29 C 10.846830 11.853707 11.708772 10.518604 9.377764 30 C 10.332354 11.439381 11.457456 10.361841 9.131773 31 C 8.978987 10.110013 10.189889 9.146948 7.885049 32 H 7.948452 8.400359 8.132908 7.369519 6.859037 33 H 9.105688 10.072792 10.137519 9.239046 8.180501 34 H 5.103342 5.998942 5.846432 4.729970 3.535821 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932190 4.252797 5.275705 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247793 9.040386 8.663089 7.389025 6.406318 42 H 11.923900 12.919674 12.745668 11.534794 10.415947 43 H 11.065117 12.224342 12.325168 11.275107 10.012324 44 H 7.095363 8.254096 8.567408 7.791193 6.554822 45 H 5.426151 6.526813 6.825768 6.107348 4.917485 46 H 6.440751 7.428331 7.307564 6.150641 4.920073 47 H 6.779486 7.936260 8.091764 7.127057 5.814711 48 H 7.831980 8.935015 8.935037 7.822234 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627983 5.616685 6.436699 7.198457 7.208000 33 H 3.174157 3.707429 4.121303 4.109428 3.623703 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302190 8.312496 9.600775 10.033373 9.220648 37 H 8.340758 9.143977 10.514596 11.166467 10.527502 38 H 10.055776 10.629491 12.015083 12.850793 12.390358 39 H 8.144736 8.174153 9.455692 10.593224 10.578460 40 H 5.893494 6.117424 7.455300 8.467903 8.313840 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995525 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653433 4.731987 5.436512 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163173 0.000000 34 H 4.434974 5.040313 4.990437 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760482 8.544699 5.216189 5.207826 37 H 9.150415 8.403820 9.278499 5.631689 6.818149 38 H 11.044757 9.155413 10.910921 7.022425 8.942672 39 H 9.441222 7.423497 9.517794 5.019207 8.084084 40 H 7.126850 6.494736 7.597356 2.752229 5.630486 41 H 3.369651 5.280839 4.269611 3.172575 4.523807 42 H 3.390748 7.979713 4.876513 6.933496 6.066637 43 H 2.136503 7.996124 4.120423 6.556915 4.579108 44 H 2.813039 5.156231 2.674049 3.644859 2.556626 45 H 4.109387 4.602896 3.785355 2.558479 3.022900 46 H 4.246920 7.426668 6.270242 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749374 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312219 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302913 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804208 10.086099 7.324564 5.426007 42 H 11.096124 12.249517 13.922142 11.567805 9.485745 43 H 9.734638 11.177306 13.144229 11.543741 9.235796 44 H 6.030745 7.107318 9.061387 8.306307 6.113504 45 H 4.832544 5.528715 7.345101 6.678570 4.606654 46 H 5.807123 6.876370 8.453258 6.377334 4.041522 47 H 5.372218 6.965025 8.864983 7.545731 5.158392 48 H 6.703003 8.111956 9.924057 8.087245 5.702679 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494520 6.390634 6.054385 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824662 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1694916980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 2423. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2423. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3298 3015. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000043 0.000000693 0.000000316 2 9 0.000000271 0.000001111 0.000000674 3 9 -0.000000470 0.000000361 -0.000000095 4 8 -0.000000135 -0.000000026 -0.000000202 5 7 0.000000524 -0.000000153 0.000000162 6 7 0.000000945 -0.000000663 0.000000440 7 7 0.000000857 -0.000000667 0.000000449 8 7 -0.000000164 0.000000061 -0.000000165 9 7 -0.000000409 -0.000002059 -0.000001135 10 6 0.000000940 -0.000000656 0.000000057 11 6 0.000001172 0.000000152 0.000000532 12 6 0.000000410 0.000000037 0.000000349 13 6 0.000000060 0.000000334 0.000000178 14 6 -0.000000188 0.000000637 0.000000209 15 6 -0.000000610 0.000000806 -0.000000008 16 6 -0.000000182 0.000000470 0.000000031 17 6 -0.000000064 0.000000292 0.000000069 18 6 -0.000000219 -0.000000073 0.000000038 19 6 -0.000000439 -0.000001667 -0.000001042 20 6 -0.000000177 -0.000000481 -0.000000283 21 6 -0.000000035 -0.000000637 -0.000000305 22 6 -0.000000007 -0.000001075 -0.000000562 23 6 -0.000000313 -0.000001303 -0.000000693 24 6 -0.000000478 -0.000001151 -0.000000717 25 6 -0.000000356 -0.000000774 -0.000000551 26 6 -0.000000005 0.000000525 0.000000278 27 6 -0.000000166 0.000000339 -0.000000020 28 6 -0.000000253 0.000000536 0.000000078 29 6 -0.000000107 0.000000908 0.000000352 30 6 0.000000120 0.000001089 0.000000479 31 6 0.000000105 0.000000943 0.000000446 32 1 0.000000968 -0.000001150 0.000000103 33 1 0.000000894 0.000000164 0.000000665 34 1 -0.000000173 -0.000000164 -0.000000119 35 1 -0.000000041 0.000000933 0.000000386 36 1 0.000000057 0.000000265 0.000000127 37 1 0.000000125 -0.000000431 -0.000000137 38 1 0.000000023 -0.000001155 -0.000000515 39 1 -0.000000637 -0.000001341 -0.000000950 40 1 -0.000000534 -0.000000612 -0.000000605 41 1 -0.000000316 0.000000048 -0.000000162 42 1 -0.000000147 0.000001039 0.000000384 43 1 0.000000200 0.000001381 0.000000737 44 1 0.000000634 0.000000486 0.000000557 45 1 0.000000530 0.000000059 0.000000402 46 1 -0.000000791 0.000000537 -0.000000244 47 1 -0.000000787 0.000001033 -0.000000017 48 1 -0.000000677 0.000001002 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000046 Search for a local minimum. Step number 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= 2.41D-11 DEPred=-1.06D-11 R=-2.27D+00 Trust test=-2.27D+00 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 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 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-3.71763949D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 -0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11215 A5 2.25732 0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 0.00000 0.00000 0.00000 0.00000 2.14388 A41 2.15705 0.00000 0.00000 -0.00000 -0.00000 2.15705 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 0.00000 -0.00000 -0.00000 2.24930 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11524 -0.00000 0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07542 0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09904 -0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 -0.00000 0.00000 -0.00000 -0.00000 2.09545 A59 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A60 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A66 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10125 0.00000 0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 -0.00000 0.00000 0.00000 0.00000 2.06962 A73 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A74 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A75 2.06190 0.00000 0.00000 -0.00000 -0.00000 2.06190 A76 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A77 2.11967 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-3.13235 0.00000 0.00000 0.00000 0.00000 -3.13235 D12 -3.11433 0.00000 0.00000 -0.00000 -0.00000 -3.11433 D13 0.03879 -0.00000 0.00000 -0.00000 -0.00000 0.03879 D14 -1.55501 0.00000 0.00000 0.00001 0.00001 -1.55499 D15 2.58200 0.00000 0.00000 0.00002 0.00002 2.58201 D16 0.54350 0.00000 0.00000 0.00002 0.00002 0.54352 D17 1.55411 0.00000 0.00000 0.00002 0.00002 1.55413 D18 -0.59207 0.00000 0.00000 0.00002 0.00002 -0.59205 D19 -2.63056 0.00000 0.00000 0.00002 0.00002 -2.63054 D20 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00194 -0.00000 0.00000 -0.00000 -0.00000 0.00194 D25 3.13150 -0.00000 0.00000 0.00000 0.00000 3.13150 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12396 -0.00000 0.00000 -0.00001 -0.00001 -3.12396 D28 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14158 0.00000 0.00000 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3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000170 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.522804D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965469 7.979391 6.699118 2 9 0 -1.993586 10.817056 2.790058 3 9 0 2.391085 9.345651 -0.041697 4 8 0 1.083797 8.428310 4.480285 5 7 0 1.110950 11.214351 5.090829 6 7 0 2.125217 10.941052 5.939604 7 7 0 2.681767 12.650538 4.565857 8 7 0 -0.489283 7.380105 6.492276 9 7 0 3.766230 4.199921 11.972469 10 6 0 3.039709 11.827078 5.584904 11 6 0 1.460301 12.231191 4.281569 12 6 0 -0.109733 10.439014 5.114067 13 6 0 -0.053225 9.196318 4.182439 14 6 0 -1.352497 8.344416 4.379582 15 6 0 -1.369601 7.119272 3.455852 16 6 0 -1.475247 7.895609 5.810156 17 6 0 -2.183635 7.277657 8.054229 18 6 0 -0.864002 7.030441 7.772138 19 6 0 2.981160 4.681979 11.262304 20 6 0 0.123673 6.433769 8.681939 21 6 0 -0.110532 6.363071 10.063676 22 6 0 0.820064 5.787242 10.912892 23 6 0 2.016351 5.273838 10.389998 24 6 0 2.265926 5.345770 9.012360 25 6 0 1.325516 5.921006 8.171984 26 6 0 0.071676 9.646019 2.730613 27 6 0 1.188212 9.284998 1.974457 28 6 0 1.302803 9.709729 0.659454 29 6 0 0.338858 10.493385 0.044096 30 6 0 -0.779687 10.860659 0.785682 31 6 0 -0.892152 10.436132 2.099934 32 1 0 3.997086 11.884019 6.085686 33 1 0 0.802697 12.631593 3.522678 34 1 0 0.898810 7.980881 5.329979 35 1 0 -2.210898 8.979276 4.143882 36 1 0 -2.733829 7.070003 8.960798 37 1 0 -1.020610 6.776522 10.485657 38 1 0 0.630905 5.740024 11.979868 39 1 0 3.190888 4.948726 8.607949 40 1 0 1.514018 5.969837 7.105422 41 1 0 1.960926 8.672310 2.421532 42 1 0 0.461938 10.806433 -0.986568 43 1 0 -1.566281 11.471868 0.357106 44 1 0 -0.941656 11.087912 4.835979 45 1 0 -0.251920 10.115133 6.146432 46 1 0 -0.489817 6.497028 3.635494 47 1 0 -2.264906 6.519235 3.637489 48 1 0 -1.371355 7.427244 2.407449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927236 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795710 0.000000 5 N 5.446903 3.884525 5.610133 2.852284 0.000000 6 N 5.938299 5.186478 6.196123 3.086752 1.350499 7 N 7.632935 5.326729 5.677705 4.515311 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384774 9 N 9.349246 12.699552 13.141907 9.011522 10.178886 10 C 7.218611 5.845115 6.183594 4.073991 2.083184 11 C 6.596195 4.019169 5.280467 3.826637 1.345701 12 C 4.088687 3.015433 5.833647 2.422628 1.446290 13 C 4.036799 2.886264 4.882650 1.404054 2.500587 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715558 3.808707 5.597532 2.963479 5.059245 16 C 1.737249 4.233736 7.162075 2.932752 4.268477 17 C 1.714649 6.346255 9.526209 4.977267 5.927359 18 C 2.543234 6.358894 8.775636 4.072376 5.347425 19 C 8.188894 11.583014 12.242485 7.976889 9.179143 20 C 3.982879 7.642660 9.472171 4.749097 6.060095 21 C 4.699298 8.734380 10.829239 6.071728 7.053803 22 C 6.073852 9.959724 11.624689 6.958680 7.964581 23 C 6.764698 10.225749 11.204478 6.763509 8.011906 24 C 6.297185 9.316408 9.899023 5.607065 7.152106 25 C 4.981850 7.997054 8.962598 4.469187 6.128544 26 C 5.267915 2.374904 3.627062 2.359779 3.018339 27 C 6.424959 3.624395 2.348501 2.650282 3.666080 28 C 7.595377 4.078214 1.344813 4.035932 4.683778 29 C 7.843982 3.617370 2.352932 4.949671 5.156106 30 C 6.931672 2.343710 3.610207 4.799895 4.715283 31 C 5.611303 1.354449 4.068829 3.688062 3.682865 32 H 8.006223 6.920096 6.824030 4.796508 3.125377 33 H 6.777303 3.412986 5.101486 4.320141 2.136046 34 H 4.099658 4.781322 5.739719 0.977953 3.249234 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448641 7.257162 10.606047 6.041048 6.850884 37 H 4.423488 8.746133 11.360689 6.574300 7.303564 38 H 6.770155 10.822052 12.673468 7.979707 8.812353 39 H 7.122450 9.755199 9.735964 5.795251 7.480262 40 H 4.926377 7.377072 7.952778 3.622226 5.632581 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994052 6.125550 43 H 7.374024 2.555508 4.510054 5.769469 5.444448 44 H 4.150905 2.316400 6.159087 3.361913 2.072228 45 H 3.497172 3.845951 6.772777 2.721315 2.044503 46 H 4.208567 4.651744 5.471378 2.630548 5.189757 47 H 3.463584 4.388966 6.572920 3.945718 5.962609 48 H 4.611343 3.467620 4.882064 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452124 6.445472 0.000000 9 N 9.194087 11.289237 7.632528 0.000000 10 C 1.321798 1.358184 5.749146 9.975087 0.000000 11 C 2.203554 1.322365 5.676367 11.356432 2.087228 12 C 2.434863 3.603310 3.376454 10.049231 3.473816 13 C 3.298081 4.422537 2.970542 10.011832 4.295818 14 C 4.612015 5.903615 2.477601 10.051375 5.733517 15 C 5.743587 6.945546 3.172202 10.364948 6.792520 16 C 4.717502 6.437266 1.305051 8.894116 5.990995 17 C 6.038072 8.044173 2.306734 7.760539 7.353783 18 C 5.252284 7.378224 1.378668 6.862483 6.559777 19 C 8.260737 10.412971 6.486680 1.163207 9.126266 20 C 5.642888 7.882524 2.462903 5.393134 6.868965 21 C 6.554728 8.806542 3.732654 4.832391 7.735554 22 C 7.280027 9.531822 4.877853 3.510297 8.354275 23 C 7.206607 9.422266 5.089872 2.592218 8.190308 24 C 6.385046 8.561772 4.252119 3.510859 7.372486 25 C 5.551928 7.754364 2.871216 4.833519 6.671816 26 C 4.023899 4.382674 4.427093 11.345555 4.659745 27 C 4.398054 4.502546 5.182017 11.509319 4.788063 28 C 5.483840 5.080343 6.531503 12.822276 5.635608 29 C 6.176447 5.530720 7.208145 13.915483 6.306655 30 C 5.916743 5.429094 6.690576 13.790396 6.209210 31 C 4.909432 4.874143 5.366030 12.572104 5.435005 32 H 2.101052 2.151162 6.370092 9.682607 1.081941 33 H 3.232417 2.149299 6.169753 12.299374 3.147101 34 H 3.261645 5.056531 1.907530 8.163359 4.409271 35 H 5.086755 6.131427 3.322087 10.947834 6.144542 36 H 6.908182 8.932332 3.350784 7.717403 8.207325 37 H 6.921426 9.124455 4.073538 5.635896 8.124758 38 H 8.109775 10.340638 5.835953 3.493170 9.151510 39 H 6.645577 8.712956 4.891966 3.494528 7.514877 40 H 5.142536 7.241878 2.525474 5.647407 6.240752 41 H 4.189393 4.576466 4.923847 10.699616 4.596005 42 H 7.124358 6.257619 8.281162 14.916467 7.132382 43 H 6.713658 6.094979 7.452701 14.704882 6.976475 44 H 3.262709 3.955244 4.086049 10.978985 4.118073 45 H 2.525015 4.187244 2.767007 9.223773 3.752451 46 H 5.647714 6.984998 2.990155 9.638246 6.683352 47 H 6.642694 7.932485 3.470410 10.546360 7.752714 48 H 6.086787 6.954805 4.179244 11.326959 6.993729 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392794 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901007 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969525 2.522588 1.504339 2.481252 17 C 7.214481 4.789551 4.817744 3.915583 4.672559 18 C 6.680887 4.387781 4.270166 3.670775 4.346705 19 C 10.393953 8.972061 8.928114 8.919970 9.263380 20 C 7.399995 5.369001 5.282846 4.933550 5.478300 21 C 8.386603 6.411859 6.528362 6.146309 6.769079 22 C 9.268702 7.491988 7.594961 7.344610 7.885201 23 C 9.275066 7.683405 7.629074 7.543386 7.934273 24 C 8.392761 6.839706 6.597978 6.599052 6.872929 25 C 7.414306 5.641204 5.342757 5.237077 5.562499 26 C 3.319166 2.518453 1.525002 2.538019 2.997950 27 C 3.751913 3.587975 2.534604 3.622779 3.664329 28 C 4.416141 4.729767 3.809702 4.770121 4.655325 29 C 4.715272 5.090069 4.354538 5.125934 5.093481 30 C 4.372315 4.400176 3.851719 4.424445 4.634198 31 C 3.676385 3.114031 2.564716 3.127938 3.614974 32 H 3.132195 4.460723 5.220260 6.637592 7.643310 33 H 1.081055 2.858750 3.601250 4.874324 5.925287 34 H 4.413567 2.665745 1.923670 2.470586 3.066010 35 H 4.906283 2.736236 2.168904 1.093369 2.154248 36 H 8.131653 5.747474 5.877037 4.951741 5.671682 37 H 8.625488 6.564870 6.820689 6.312890 7.046803 38 H 10.103809 8.352740 8.556512 8.275329 8.863588 39 H 8.645622 7.296887 6.939124 7.074753 7.214806 40 H 6.868886 5.155153 4.627122 4.613647 4.791224 41 H 4.046727 3.828657 2.726203 3.862673 3.817611 42 H 5.547967 6.138367 5.438428 6.176510 6.056797 43 H 5.013800 5.081043 4.701132 5.099703 5.346588 44 H 2.717325 1.091099 2.189646 2.811380 4.223505 45 H 3.299563 1.091280 2.177377 2.732850 4.178950 46 H 6.091059 4.227280 2.788534 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882900 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433011 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722663 3.028548 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452351 2.424894 23 C 6.327708 5.206821 4.270278 1.429010 2.800917 24 C 5.545464 4.944573 3.764667 2.452432 2.425318 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290604 6.763101 27 C 4.872064 7.236186 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745429 29 C 6.579276 8.992558 8.553448 12.907455 9.546681 30 C 5.875429 8.224400 7.967951 12.731051 9.097488 31 C 4.534315 6.862764 6.616149 11.491816 7.770045 32 H 6.777150 7.955818 7.073296 8.927421 7.172802 33 H 5.731590 7.623500 7.225558 11.306806 8.092717 34 H 2.423632 4.173432 3.158319 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607623 2.940727 37 H 4.829012 2.741461 2.729870 4.583061 2.163391 38 H 6.866423 5.069181 4.648109 2.675454 3.408064 39 H 6.187453 5.883538 4.634031 2.675956 3.408612 40 H 3.784444 4.035253 2.687818 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753095 6.897772 42 H 7.643366 10.059191 9.629701 13.924448 10.616715 43 H 6.521784 8.787390 8.671918 13.627367 9.876296 44 H 3.380020 5.139814 5.009005 9.885449 6.130855 45 H 2.556541 3.927147 3.540182 8.132903 4.485790 46 H 2.766994 4.796209 4.187644 8.573815 5.083992 47 H 2.690437 4.482120 4.395360 9.435810 5.582033 48 H 3.436360 5.706864 5.403216 10.241548 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036464 9.077441 9.031273 7.922576 6.712403 27 C 8.698267 9.605491 9.359303 8.137018 7.052987 28 C 10.081519 10.988719 10.717731 9.473266 8.413860 29 C 10.846816 11.853695 11.708772 10.518616 9.377777 30 C 10.332340 11.439369 11.457456 10.361853 9.131786 31 C 8.978972 10.110001 10.189889 9.146960 7.885062 32 H 7.948446 8.400362 8.132952 7.369602 6.859114 33 H 9.105658 10.072771 10.137534 9.239094 8.180547 34 H 5.103329 5.998931 5.846432 4.729984 3.535838 35 H 6.804412 8.074362 8.403206 7.546284 6.171292 36 H 2.932197 4.252800 5.275702 5.288969 4.291935 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247780 9.040375 8.663090 7.389039 6.406334 42 H 11.923886 12.919663 12.745668 11.534807 10.415960 43 H 11.065103 12.224330 12.325167 11.275119 10.012336 44 H 7.095330 8.254068 8.567403 7.791209 6.554839 45 H 5.426119 6.526787 6.825763 6.107366 4.917506 46 H 6.440754 7.428331 7.307557 6.150626 4.920058 47 H 6.779498 7.936268 8.091758 7.127040 5.814693 48 H 7.831982 8.935015 8.935032 7.822224 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627967 5.616662 6.436668 7.198425 7.207973 33 H 3.174179 3.707466 4.121341 4.109454 3.623713 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302186 8.312495 9.600774 10.033371 9.220644 37 H 8.340732 9.143953 10.514571 11.166442 10.527476 38 H 10.055757 10.629472 12.015064 12.850774 12.390338 39 H 8.144760 8.174178 9.455717 10.593247 10.578482 40 H 5.893523 6.117454 7.455328 8.467929 8.313865 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745626 3.996891 4.937645 4.995530 4.059899 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324188 3.653437 4.731992 5.436516 5.219840 47 H 4.007345 4.726430 5.637064 5.957006 5.402466 48 H 2.666408 3.192196 3.926365 4.232196 3.842986 31 32 33 34 35 31 C 0.000000 32 H 6.472036 0.000000 33 H 3.117172 4.163172 0.000000 34 H 4.434974 5.040327 4.990460 0.000000 35 H 2.835356 7.123707 4.775674 3.474753 0.000000 36 H 7.860920 8.760493 8.544674 5.216188 5.207827 37 H 9.150388 8.403781 9.278436 5.631667 6.818139 38 H 11.044738 9.155393 10.910880 7.022410 8.942666 39 H 9.441244 7.423614 9.517871 5.019230 8.084090 40 H 7.126876 6.494847 7.597435 2.752268 5.630493 41 H 3.369651 5.280819 4.269653 3.172574 4.523807 42 H 3.390748 7.979677 4.876538 6.933496 6.066636 43 H 2.136503 7.996097 4.120421 6.556915 4.579106 44 H 2.813043 5.156232 2.674037 3.644858 2.556622 45 H 4.109390 4.602901 3.785349 2.558478 3.022908 46 H 4.246924 7.426669 6.270263 2.646013 3.063027 47 H 4.426128 8.601577 6.839904 3.874278 2.512201 48 H 3.062288 7.887486 5.749389 3.741837 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312239 0.000000 38 H 4.712225 2.456521 0.000000 39 H 6.302903 4.960175 4.306913 0.000000 40 H 4.764136 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804185 10.086081 7.324591 5.426040 42 H 11.096122 12.249493 13.922123 11.567828 9.485770 43 H 9.734634 11.177279 13.144210 11.543762 9.235819 44 H 6.030723 7.107263 9.061347 8.306339 6.113542 45 H 4.832531 5.528660 7.345062 6.678604 4.606700 46 H 5.807129 6.876379 8.453262 6.377314 4.041495 47 H 5.372230 6.965047 8.864997 7.545704 5.158359 48 H 6.703010 8.111960 9.924059 8.087231 5.702663 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482150 5.995945 4.538488 0.000000 45 H 4.566542 7.201887 6.089710 1.771813 0.000000 46 H 3.494523 6.390639 6.054389 4.766711 4.410452 47 H 4.896114 6.870054 5.981434 4.905117 4.824665 48 H 3.557314 5.128278 4.538819 4.413942 4.738974 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692709089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000022 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 1483. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3612 3446. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2851 2423. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000013 0.000000722 0.000000318 2 9 0.000000370 0.000001081 0.000000658 3 9 -0.000000407 0.000000335 -0.000000127 4 8 -0.000000144 -0.000000063 -0.000000006 5 7 0.000000798 -0.000000136 0.000000528 6 7 0.000000586 -0.000000531 -0.000000005 7 7 0.000001199 -0.000000392 0.000000399 8 7 -0.000000137 0.000000038 -0.000000039 9 7 -0.000000379 -0.000002071 -0.000001114 10 6 0.000000934 -0.000000840 0.000000341 11 6 0.000000688 -0.000000355 0.000000408 12 6 0.000000571 0.000000310 0.000000388 13 6 0.000000005 0.000000309 0.000000160 14 6 -0.000000168 0.000000644 0.000000148 15 6 -0.000000677 0.000000827 -0.000000050 16 6 -0.000000222 0.000000458 0.000000199 17 6 -0.000000010 0.000000262 0.000000091 18 6 -0.000000088 -0.000000047 -0.000000193 19 6 -0.000000446 -0.000001661 -0.000001029 20 6 -0.000000202 -0.000000470 -0.000000408 21 6 -0.000000056 -0.000000666 -0.000000257 22 6 -0.000000137 -0.000001048 -0.000000491 23 6 -0.000000217 -0.000001343 -0.000000744 24 6 -0.000000438 -0.000001130 -0.000000737 25 6 -0.000000402 -0.000000700 -0.000000580 26 6 -0.000000025 0.000000535 0.000000148 27 6 -0.000000248 0.000000348 0.000000067 28 6 -0.000000264 0.000000549 0.000000066 29 6 -0.000000103 0.000000896 0.000000315 30 6 0.000000047 0.000001099 0.000000590 31 6 0.000000123 0.000000890 0.000000476 32 1 0.000001053 -0.000001117 0.000000141 33 1 0.000000919 0.000000226 0.000000604 34 1 -0.000000164 -0.000000107 -0.000000199 35 1 -0.000000014 0.000000931 0.000000390 36 1 -0.000000025 0.000000276 0.000000131 37 1 0.000000116 -0.000000498 -0.000000125 38 1 -0.000000006 -0.000001188 -0.000000507 39 1 -0.000000612 -0.000001301 -0.000000960 40 1 -0.000000493 -0.000000600 -0.000000542 41 1 -0.000000347 0.000000064 -0.000000175 42 1 -0.000000148 0.000001056 0.000000351 43 1 0.000000205 0.000001393 0.000000713 44 1 0.000000649 0.000000438 0.000000629 45 1 0.000000530 0.000000039 0.000000274 46 1 -0.000000778 0.000000534 -0.000000234 47 1 -0.000000770 0.000001030 -0.000000027 48 1 -0.000000678 0.000000971 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000606 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 0.000000042 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= -4.55D-13 DEPred=-1.52D-11 R= 2.99D-02 Trust test= 2.99D-02 RLast= 9.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 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 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-3.61196366D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 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D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-1.572528D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979387 6.699119 2 9 0 -1.993588 10.817063 2.790058 3 9 0 2.391071 9.345638 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110960 11.214344 5.090830 6 7 0 2.125212 10.941048 5.939623 7 7 0 2.681801 12.650503 4.565856 8 7 0 -0.489284 7.380114 6.492279 9 7 0 3.766241 4.199940 11.972470 10 6 0 3.039719 11.827057 5.584923 11 6 0 1.460335 12.231166 4.281557 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277651 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681995 11.262305 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110552 6.363030 10.063670 22 6 0 0.820047 5.787205 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265951 5.345824 9.012366 25 6 0 1.325538 5.921055 8.171990 26 6 0 0.071670 9.646019 2.730610 27 6 0 1.188203 9.284993 1.974452 28 6 0 1.302793 9.709721 0.659448 29 6 0 0.338848 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883995 6.085718 33 1 0 0.802747 12.631562 3.522649 34 1 0 0.898806 7.980887 5.329979 35 1 0 -2.210902 8.979287 4.143888 36 1 0 -2.733835 7.069993 8.960795 37 1 0 -1.020649 6.776442 10.485649 38 1 0 0.630871 5.739952 11.979858 39 1 0 3.190930 4.948817 8.607959 40 1 0 1.514056 5.969918 7.105433 41 1 0 1.960916 8.672303 2.421527 42 1 0 0.461927 10.806426 -0.986573 43 1 0 -1.566287 11.471869 0.357104 44 1 0 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6.346261 9.526209 4.977269 5.927365 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242483 7.976887 9.179127 20 C 3.982879 7.642662 9.472171 4.749097 6.060088 21 C 4.699297 8.734395 10.829251 6.071742 7.053828 22 C 6.073851 9.959736 11.624700 6.958692 7.964598 23 C 6.764699 10.225750 11.204477 6.763508 8.011892 24 C 6.297188 9.316396 9.899008 5.607049 7.152062 25 C 4.981853 7.997041 8.962584 4.469169 6.128499 26 C 5.267918 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611307 1.354449 4.068829 3.688062 3.682873 32 H 8.006217 6.920110 6.824064 4.796505 3.125377 33 H 6.777328 3.413002 5.101440 4.320111 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746161 11.360712 6.574325 7.303616 38 H 6.770152 10.822072 12.673486 7.979726 8.812387 39 H 7.122453 9.755178 9.735938 5.795224 7.480194 40 H 4.926382 7.377048 7.952749 3.622186 5.632505 41 H 6.561039 4.513746 2.589579 2.251080 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150927 2.316398 6.159082 3.361913 2.072229 45 H 3.497180 3.845945 6.772779 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463572 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452108 6.445455 0.000000 9 N 9.194060 11.289196 7.632528 0.000000 10 C 1.321798 1.358184 5.749128 9.975044 0.000000 11 C 2.203554 1.322366 5.676356 11.356405 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733514 15 C 5.743590 6.945539 3.172206 10.364954 6.792519 16 C 4.717493 6.437261 1.305051 8.894117 5.990986 17 C 6.038064 8.044177 2.306733 7.760541 7.353777 18 C 5.252271 7.378216 1.378668 6.862484 6.559762 19 C 8.260711 10.412933 6.486681 1.163207 9.126227 20 C 5.642870 7.882506 2.462903 5.393135 6.868942 21 C 6.554743 8.806561 3.732658 4.832390 7.735567 22 C 7.280035 9.531831 4.877856 3.510297 8.354279 23 C 7.206583 9.422233 5.089873 2.592217 8.190273 24 C 6.384989 8.561701 4.252117 3.510859 7.372413 25 C 5.551870 7.754297 2.871213 4.833520 6.671746 26 C 4.023915 4.382675 4.427092 11.345554 4.659757 27 C 4.398077 4.502540 5.182016 11.509318 4.788079 28 C 5.483866 5.080343 6.531503 12.822274 5.635630 29 C 6.176471 5.530730 7.208145 13.915481 6.306680 30 C 5.916762 5.429109 6.690577 13.790394 6.209233 31 C 4.909448 4.874155 5.366030 12.572103 5.435023 32 H 2.101052 2.151162 6.370070 9.682553 1.081941 33 H 3.232416 2.149299 6.169745 12.299350 3.147101 34 H 3.261639 5.056508 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908174 8.932340 3.350784 7.717407 8.207320 37 H 6.921469 9.124510 4.073545 5.635895 8.124803 38 H 8.109802 10.340670 5.835957 3.493170 9.151535 39 H 6.645495 8.712851 4.891962 3.494528 7.514772 40 H 5.142446 7.241774 2.525467 5.647407 6.240647 41 H 4.189415 4.576451 4.923846 10.699614 4.596016 42 H 7.124383 6.257630 8.281162 14.916465 7.132409 43 H 6.713676 6.095000 7.452702 14.704881 6.976499 44 H 3.262706 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752447 46 H 5.647718 6.984984 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470413 10.546367 7.752711 48 H 6.086796 6.954802 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789563 4.817748 3.915583 4.672554 18 C 6.680886 4.387789 4.270168 3.670775 4.346705 19 C 10.393929 8.972060 8.928114 8.919972 9.263386 20 C 7.399987 5.369006 5.282848 4.933551 5.478301 21 C 8.386629 6.411888 6.528378 6.146314 6.769076 22 C 9.268719 7.492011 7.594974 7.344615 7.885200 23 C 9.275046 7.683406 7.629075 7.543388 7.934278 24 C 8.392706 6.839684 6.597965 6.599050 6.872940 25 C 7.414252 5.641180 5.342742 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751896 3.587976 2.534604 3.622778 3.664327 28 C 4.416127 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676390 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601235 4.874320 5.925274 34 H 4.413545 2.665743 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747487 5.877041 4.951741 5.671676 37 H 8.625546 6.564920 6.820717 6.312900 7.046795 38 H 10.103846 8.352775 8.556532 8.275335 8.863584 39 H 8.645538 7.296849 6.939099 7.074748 7.214822 40 H 6.868798 5.155105 4.627090 4.613640 4.791243 41 H 4.046702 3.828658 2.726203 3.862672 3.817609 42 H 5.547964 6.138367 5.438428 6.176510 6.056794 43 H 5.013811 5.081042 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732846 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519816 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907454 9.546682 30 C 5.875430 8.224403 7.967953 12.731050 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955805 7.073275 8.927371 7.172771 33 H 5.731593 7.623521 7.225563 11.306786 8.092714 34 H 2.423631 4.173432 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616715 43 H 6.521786 8.787394 8.671921 13.627367 9.876298 44 H 3.380031 5.139835 5.009019 9.885453 6.130865 45 H 2.556541 3.927159 3.540190 8.132907 4.485797 46 H 2.766994 4.796203 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435816 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036479 9.077454 9.031273 7.922563 6.712388 27 C 8.698281 9.605503 9.359302 8.137004 7.052972 28 C 10.081532 10.988730 10.717731 9.473253 8.413845 29 C 10.846830 11.853707 11.708772 10.518603 9.377764 30 C 10.332354 11.439381 11.457456 10.361841 9.131773 31 C 8.978987 10.110013 10.189889 9.146948 7.885049 32 H 7.948452 8.400358 8.132906 7.369518 6.859036 33 H 9.105689 10.072792 10.137518 9.239045 8.180500 34 H 5.103342 5.998942 5.846432 4.729970 3.535821 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932190 4.252797 5.275706 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875431 3.404305 38 H 2.147023 1.084641 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247793 9.040386 8.663089 7.389024 6.406317 42 H 11.923900 12.919674 12.745668 11.534794 10.415947 43 H 11.065118 12.224342 12.325168 11.275107 10.012324 44 H 7.095364 8.254096 8.567408 7.791193 6.554822 45 H 5.426152 6.526814 6.825768 6.107348 4.917485 46 H 6.440751 7.428330 7.307564 6.150640 4.920073 47 H 6.779486 7.936260 8.091763 7.127057 5.814710 48 H 7.831980 8.935015 8.935037 7.822234 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627984 5.616686 6.436700 7.198458 7.208001 33 H 3.174156 3.707427 4.121301 4.109427 3.623702 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220647 37 H 8.340759 9.143978 10.514596 11.166467 10.527502 38 H 10.055776 10.629491 12.015083 12.850793 12.390358 39 H 8.144736 8.174152 9.455691 10.593224 10.578459 40 H 5.893494 6.117423 7.455299 8.467902 8.313839 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995525 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653433 4.731987 5.436512 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472057 0.000000 33 H 3.117166 4.163173 0.000000 34 H 4.434974 5.040313 4.990436 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760481 8.544699 5.216189 5.207826 37 H 9.150416 8.403820 9.278500 5.631689 6.818149 38 H 11.044758 9.155412 10.910921 7.022425 8.942672 39 H 9.441222 7.423495 9.517792 5.019206 8.084084 40 H 7.126850 6.494734 7.597355 2.752229 5.630485 41 H 3.369651 5.280839 4.269609 3.172575 4.523807 42 H 3.390748 7.979714 4.876512 6.933496 6.066637 43 H 2.136503 7.996125 4.120422 6.556915 4.579108 44 H 2.813039 5.156231 2.674050 3.644859 2.556627 45 H 4.109387 4.602896 3.785355 2.558479 3.022900 46 H 4.246920 7.426668 6.270241 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749374 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312219 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804208 10.086099 7.324564 5.426007 42 H 11.096124 12.249518 13.922142 11.567804 9.485745 43 H 9.734638 11.177306 13.144230 11.543740 9.235796 44 H 6.030745 7.107319 9.061387 8.306307 6.113504 45 H 4.832543 5.528716 7.345102 6.678570 4.606654 46 H 5.807123 6.876370 8.453257 6.377334 4.041521 47 H 5.372219 6.965025 8.864982 7.545731 5.158392 48 H 6.703003 8.111956 9.924057 8.087244 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390634 6.054385 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824662 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695199832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.00D-15 for 2787. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2787. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2613 448. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000042 0.000000717 0.000000284 2 9 0.000000273 0.000001113 0.000000668 3 9 -0.000000463 0.000000359 -0.000000106 4 8 -0.000000176 -0.000000017 -0.000000198 5 7 0.000000729 -0.000000098 0.000000188 6 7 0.000000806 -0.000000592 0.000000313 7 7 0.000000874 -0.000000496 0.000000269 8 7 -0.000000275 0.000000067 -0.000000089 9 7 -0.000000443 -0.000002039 -0.000001165 10 6 0.000000920 -0.000000877 0.000000264 11 6 0.000000971 0.000000002 0.000000594 12 6 0.000000469 0.000000078 0.000000368 13 6 0.000000080 0.000000366 0.000000153 14 6 -0.000000197 0.000000648 0.000000191 15 6 -0.000000595 0.000000800 -0.000000012 16 6 -0.000000044 0.000000429 0.000000059 17 6 -0.000000010 0.000000267 0.000000104 18 6 -0.000000132 -0.000000063 -0.000000066 19 6 -0.000000291 -0.000001759 -0.000000909 20 6 -0.000000201 -0.000000479 -0.000000276 21 6 -0.000000021 -0.000000637 -0.000000359 22 6 -0.000000067 -0.000001051 -0.000000546 23 6 -0.000000392 -0.000001253 -0.000000752 24 6 -0.000000488 -0.000001130 -0.000000807 25 6 -0.000000393 -0.000000763 -0.000000526 26 6 0.000000000 0.000000515 0.000000280 27 6 -0.000000209 0.000000351 0.000000012 28 6 -0.000000236 0.000000514 0.000000102 29 6 -0.000000111 0.000000921 0.000000328 30 6 0.000000097 0.000001098 0.000000488 31 6 0.000000143 0.000000907 0.000000479 32 1 0.000001022 -0.000001117 0.000000107 33 1 0.000000939 0.000000165 0.000000676 34 1 -0.000000163 -0.000000163 -0.000000130 35 1 -0.000000050 0.000000929 0.000000384 36 1 0.000000047 0.000000258 0.000000143 37 1 0.000000120 -0.000000441 -0.000000132 38 1 0.000000029 -0.000001174 -0.000000502 39 1 -0.000000615 -0.000001338 -0.000000937 40 1 -0.000000528 -0.000000603 -0.000000592 41 1 -0.000000314 0.000000051 -0.000000174 42 1 -0.000000146 0.000001039 0.000000378 43 1 0.000000199 0.000001383 0.000000733 44 1 0.000000634 0.000000474 0.000000556 45 1 0.000000522 0.000000065 0.000000380 46 1 -0.000000801 0.000000541 -0.000000245 47 1 -0.000000795 0.000001028 -0.000000014 48 1 -0.000000678 0.000001002 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000606 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 0.000000030 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= -3.59D-11 DEPred=-1.57D-11 R= 2.28D+00 Trust test= 2.28D+00 RLast= 9.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 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 -1 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.60533449D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 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-0.00000 -0.00000 0.01324 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000111 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.753280D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965471 7.979390 6.699118 2 9 0 -1.993586 10.817059 2.790058 3 9 0 2.391080 9.345645 -0.041699 4 8 0 1.083796 8.428311 4.480285 5 7 0 1.110954 11.214349 5.090828 6 7 0 2.125217 10.941052 5.939608 7 7 0 2.681777 12.650528 4.565855 8 7 0 -0.489283 7.380109 6.492278 9 7 0 3.766233 4.199925 11.972469 10 6 0 3.039713 11.827073 5.584907 11 6 0 1.460311 12.231184 4.281564 12 6 0 -0.109732 10.439016 5.114066 13 6 0 -0.053226 9.196319 4.182439 14 6 0 -1.352498 8.344418 4.379584 15 6 0 -1.369605 7.119274 3.455853 16 6 0 -1.475248 7.895612 5.810158 17 6 0 -2.183636 7.277656 8.054229 18 6 0 -0.864002 7.030442 7.772138 19 6 0 2.981161 4.681983 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110540 6.363055 10.063674 22 6 0 0.820057 5.787227 10.912891 23 6 0 2.016352 5.273841 10.389999 24 6 0 2.265935 5.345789 9.012363 25 6 0 1.325524 5.921024 8.171986 26 6 0 0.071675 9.646019 2.730613 27 6 0 1.188209 9.284996 1.974456 28 6 0 1.302800 9.709725 0.659452 29 6 0 0.338855 10.493383 0.044094 30 6 0 -0.779689 10.860659 0.785681 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997089 11.884013 6.085693 33 1 0 0.802711 12.631584 3.522669 34 1 0 0.898809 7.980883 5.329979 35 1 0 -2.210899 8.979280 4.143884 36 1 0 -2.733831 7.070000 8.960797 37 1 0 -1.020625 6.776492 10.485654 38 1 0 0.630891 5.739996 11.979864 39 1 0 3.190903 4.948759 8.607953 40 1 0 1.514032 5.969867 7.105427 41 1 0 1.960923 8.672307 2.421531 42 1 0 0.461935 10.806429 -0.986570 43 1 0 -1.566283 11.471868 0.357105 44 1 0 -0.941653 11.087916 4.835977 45 1 0 -0.251920 10.115137 6.146431 46 1 0 -0.489821 6.497030 3.635495 47 1 0 -2.264910 6.519239 3.637492 48 1 0 -1.371360 7.427247 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927238 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795710 0.000000 5 N 5.446907 3.884527 5.610135 2.852282 0.000000 6 N 5.938299 5.186480 6.196131 3.086754 1.350499 7 N 7.632939 5.326733 5.677703 4.515306 2.192189 8 N 2.556056 5.270861 7.406259 2.760692 4.384772 9 N 9.349247 12.699553 13.141907 9.011522 10.178882 10 C 7.218612 5.845118 6.183600 4.073989 2.083184 11 C 6.596201 4.019172 5.280462 3.826630 1.345701 12 C 4.088691 3.015433 5.833647 2.422627 1.446290 13 C 4.036800 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848502 15 C 3.715556 3.808706 5.597531 2.963480 5.059244 16 C 1.737249 4.233737 7.162075 2.932752 4.268477 17 C 1.714649 6.346258 9.526209 4.977268 5.927362 18 C 2.543235 6.358895 8.775636 4.072377 5.347425 19 C 8.188894 11.583014 12.242485 7.976889 9.179140 20 C 3.982879 7.642661 9.472171 4.749097 6.060094 21 C 4.699298 8.734386 10.829243 6.071734 7.053814 22 C 6.073852 9.959729 11.624693 6.958685 7.964590 23 C 6.764698 10.225750 11.204478 6.763509 8.011903 24 C 6.297186 9.316404 9.899017 5.607060 7.152092 25 C 4.981851 7.997049 8.962593 4.469181 6.128529 26 C 5.267916 2.374904 3.627062 2.359779 3.018340 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035932 4.683779 29 C 7.843983 3.617370 2.352932 4.949671 5.156108 30 C 6.931674 2.343710 3.610207 4.799895 4.715286 31 C 5.611304 1.354449 4.068829 3.688062 3.682867 32 H 8.006223 6.920100 6.824039 4.796508 3.125377 33 H 6.777310 3.412989 5.101473 4.320132 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249231 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257164 10.606046 6.041049 6.850888 37 H 4.423487 8.746144 11.360697 6.574310 7.303585 38 H 6.770154 10.822060 12.673474 7.979715 8.812368 39 H 7.122451 9.755192 9.735954 5.795241 7.480239 40 H 4.926379 7.377063 7.952767 3.622212 5.632555 41 H 6.561039 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994052 6.125552 43 H 7.374026 2.555508 4.510054 5.769469 5.444451 44 H 4.150912 2.316400 6.159086 3.361913 2.072228 45 H 3.497175 3.845950 6.772778 2.721316 2.044502 46 H 4.208565 4.651743 5.471375 2.630549 5.189757 47 H 3.463580 4.388965 6.572919 3.945718 5.962609 48 H 4.611340 3.467618 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452120 6.445468 0.000000 9 N 9.194082 11.289228 7.632528 0.000000 10 C 1.321798 1.358184 5.749142 9.975077 0.000000 11 C 2.203554 1.322365 5.676364 11.356426 2.087228 12 C 2.434862 3.603310 3.376454 10.049231 3.473816 13 C 3.298083 4.422535 2.970542 10.011832 4.295819 14 C 4.612015 5.903614 2.477601 10.051375 5.733516 15 C 5.743588 6.945543 3.172203 10.364950 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038072 8.044176 2.306734 7.760540 7.353783 18 C 5.252282 7.378223 1.378668 6.862484 6.559775 19 C 8.260731 10.412962 6.486680 1.163207 9.126257 20 C 5.642885 7.882520 2.462903 5.393134 6.868960 21 C 6.554737 8.806552 3.732655 4.832391 7.735563 22 C 7.280034 9.531829 4.877854 3.510297 8.354281 23 C 7.206602 9.422258 5.089872 2.592218 8.190300 24 C 6.385029 8.561751 4.252118 3.510859 7.372464 25 C 5.551910 7.754343 2.871215 4.833520 6.671794 26 C 4.023904 4.382673 4.427093 11.345555 4.659748 27 C 4.398061 4.502544 5.182016 11.509319 4.788067 28 C 5.483847 5.080343 6.531503 12.822276 5.635613 29 C 6.176454 5.530722 7.208145 13.915482 6.306661 30 C 5.916748 5.429097 6.690576 13.790396 6.209216 31 C 4.909436 4.874145 5.366030 12.572105 5.435010 32 H 2.101052 2.151162 6.370086 9.682594 1.081941 33 H 3.232416 2.149299 6.169750 12.299368 3.147101 34 H 3.261644 5.056525 1.907529 8.163359 4.409267 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908182 8.932336 3.350784 7.717404 8.207325 37 H 6.921446 9.124478 4.073540 5.635896 8.124779 38 H 8.109789 10.340654 5.835955 3.493170 9.151525 39 H 6.645549 8.712922 4.891964 3.494528 7.514843 40 H 5.142505 7.241843 2.525471 5.647407 6.240717 41 H 4.189399 4.576461 4.923847 10.699615 4.596008 42 H 7.124365 6.257621 8.281162 14.916467 7.132389 43 H 6.713663 6.094984 7.452701 14.704882 6.976481 44 H 3.262708 3.955246 4.086050 10.978986 4.118073 45 H 2.525013 4.187244 2.767008 9.223774 3.752450 46 H 5.647715 6.984994 2.990157 9.638248 6.683350 47 H 6.642694 7.932483 3.470411 10.546362 7.752713 48 H 6.086790 6.954804 4.179245 11.326961 6.993730 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901004 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969526 2.522589 1.504339 2.481252 17 C 7.214485 4.789555 4.817746 3.915583 4.672557 18 C 6.680888 4.387784 4.270167 3.670775 4.346705 19 C 10.393948 8.972061 8.928115 8.919971 9.263382 20 C 7.399994 5.369003 5.282847 4.933550 5.478300 21 C 8.386614 6.411870 6.528368 6.146311 6.769077 22 C 9.268711 7.491997 7.594966 7.344612 7.885200 23 C 9.275062 7.683406 7.629075 7.543387 7.934274 24 C 8.392744 6.839698 6.597973 6.599051 6.872932 25 C 7.414289 5.641196 5.342752 5.237076 5.562503 26 C 3.319163 2.518453 1.525002 2.538019 2.997949 27 C 3.751908 3.587975 2.534604 3.622778 3.664328 28 C 4.416137 4.729767 3.809702 4.770121 4.655324 29 C 4.715270 5.090069 4.354538 5.125933 5.093480 30 C 4.372315 4.400176 3.851719 4.424445 4.634197 31 C 3.676385 3.114031 2.564716 3.127938 3.614973 32 H 3.132196 4.460723 5.220261 6.637591 7.643310 33 H 1.081055 2.858750 3.601246 4.874323 5.925283 34 H 4.413561 2.665744 1.923670 2.470586 3.066011 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131659 5.747478 5.877039 4.951741 5.671680 37 H 8.625511 6.564889 6.820699 6.312894 7.046800 38 H 10.103825 8.352754 8.556519 8.275332 8.863586 39 H 8.645595 7.296873 6.939115 7.074751 7.214811 40 H 6.868856 5.155135 4.627110 4.613644 4.791230 41 H 4.046720 3.828658 2.726203 3.862673 3.817610 42 H 5.547965 6.138368 5.438428 6.176509 6.056795 43 H 5.013802 5.081043 4.701132 5.099704 5.346587 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178950 46 H 6.091054 4.227280 2.788534 2.170420 1.092464 47 H 6.849702 4.710597 3.515007 2.171285 1.092981 48 H 5.882897 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327708 5.206822 4.270279 1.429010 2.800917 24 C 5.545463 4.944574 3.764667 2.452433 2.425319 25 C 4.161917 3.764109 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756189 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546681 30 C 5.875430 8.224401 7.967952 12.731051 9.097489 31 C 4.534315 6.862765 6.616150 11.491817 7.770046 32 H 6.777148 7.955817 7.073292 8.927410 7.172795 33 H 5.731591 7.623507 7.225560 11.306801 8.092717 34 H 2.423632 4.173432 3.158320 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829014 2.741458 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187452 5.883540 4.634031 2.675956 3.408612 40 H 3.784443 4.035256 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753094 6.897771 42 H 7.643366 10.059191 9.629702 13.924448 10.616715 43 H 6.521784 8.787392 8.671919 13.627368 9.876297 44 H 3.380023 5.139820 5.009009 9.885451 6.130858 45 H 2.556541 3.927152 3.540185 8.132905 4.485792 46 H 2.766994 4.796207 4.187644 8.573817 5.083993 47 H 2.690436 4.482117 4.395358 9.435812 5.582032 48 H 3.436360 5.706862 5.403215 10.241550 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036470 9.077446 9.031274 7.922572 6.712397 27 C 8.698272 9.605496 9.359303 8.137013 7.052982 28 C 10.081524 10.988723 10.717731 9.473261 8.413854 29 C 10.846821 11.853699 11.708772 10.518612 9.377772 30 C 10.332345 11.439374 11.457456 10.361849 9.131781 31 C 8.978978 10.110005 10.189889 9.146956 7.885057 32 H 7.948454 8.400367 8.132942 7.369577 6.859090 33 H 9.105670 10.072780 10.137530 9.239079 8.180532 34 H 5.103334 5.998936 5.846432 4.729979 3.535832 35 H 6.804414 8.074363 8.403206 7.546283 6.171290 36 H 2.932194 4.252799 5.275703 5.288972 4.291938 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247785 9.040379 8.663090 7.389034 6.406327 42 H 11.923891 12.919667 12.745668 11.534802 10.415955 43 H 11.065108 12.224335 12.325167 11.275115 10.012331 44 H 7.095342 8.254078 8.567404 7.791203 6.554832 45 H 5.426131 6.526797 6.825765 6.107359 4.917498 46 H 6.440753 7.428330 7.307559 6.150630 4.920063 47 H 6.779493 7.936265 8.091759 7.127045 5.814699 48 H 7.831981 8.935014 8.935033 7.822227 6.540012 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627971 5.616669 6.436677 7.198433 7.207981 33 H 3.174172 3.707455 4.121329 4.109446 3.623709 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600774 10.033371 9.220645 37 H 8.340742 9.143962 10.514580 11.166451 10.527485 38 H 10.055764 10.629479 12.015071 12.850781 12.390346 39 H 8.144751 8.174168 9.455707 10.593239 10.578473 40 H 5.893512 6.117443 7.455317 8.467919 8.313855 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996891 4.937645 4.995529 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324187 3.653435 4.731990 5.436514 5.219839 47 H 4.007345 4.726429 5.637063 5.957006 5.402466 48 H 2.666408 3.192195 3.926364 4.232195 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472041 0.000000 33 H 3.117169 4.163172 0.000000 34 H 4.434974 5.040324 4.990453 0.000000 35 H 2.835357 7.123707 4.775676 3.474753 0.000000 36 H 7.860922 8.760493 8.544682 5.216189 5.207827 37 H 9.150398 8.403801 9.278460 5.631675 6.818143 38 H 11.044746 9.155407 10.910897 7.022416 8.942668 39 H 9.441236 7.423576 9.517845 5.019221 8.084088 40 H 7.126866 6.494809 7.597408 2.752253 5.630490 41 H 3.369651 5.280825 4.269641 3.172574 4.523807 42 H 3.390748 7.979687 4.876531 6.933496 6.066636 43 H 2.136503 7.996104 4.120420 6.556915 4.579107 44 H 2.813042 5.156232 2.674041 3.644859 2.556623 45 H 4.109389 4.602900 3.785351 2.558478 3.022906 46 H 4.246922 7.426669 6.270256 2.646014 3.063027 47 H 4.426128 8.601577 6.839901 3.874279 2.512201 48 H 3.062287 7.887488 5.749384 3.741838 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312231 0.000000 38 H 4.712222 2.456521 0.000000 39 H 6.302907 4.960175 4.306913 0.000000 40 H 4.764140 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804193 10.086088 7.324581 5.426028 42 H 11.096123 12.249502 13.922130 11.567819 9.485760 43 H 9.734635 11.177289 13.144217 11.543754 9.235810 44 H 6.030729 7.107283 9.061362 8.306327 6.113527 45 H 4.832536 5.528681 7.345077 6.678591 4.606682 46 H 5.807127 6.876375 8.453260 6.377320 4.041504 47 H 5.372226 6.965038 8.864991 7.545713 5.158371 48 H 6.703007 8.111958 9.924058 8.087235 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538488 0.000000 45 H 4.566542 7.201887 6.089709 1.771813 0.000000 46 H 3.494522 6.390637 6.054388 4.766712 4.410452 47 H 4.896113 6.870053 5.981434 4.905119 4.824665 48 H 3.557314 5.128276 4.538818 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693216386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000014 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1862. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 927 625. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1862. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2799 368. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000023 0.000000708 0.000000333 2 9 0.000000346 0.000001088 0.000000672 3 9 -0.000000423 0.000000343 -0.000000118 4 8 -0.000000126 -0.000000072 -0.000000033 5 7 0.000000658 -0.000000252 0.000000505 6 7 0.000000673 -0.000000524 0.000000060 7 7 0.000001227 -0.000000492 0.000000515 8 7 -0.000000160 0.000000060 -0.000000113 9 7 -0.000000413 -0.000002047 -0.000001144 10 6 0.000000944 -0.000000718 0.000000207 11 6 0.000000840 -0.000000227 0.000000441 12 6 0.000000522 0.000000255 0.000000385 13 6 0.000000005 0.000000306 0.000000164 14 6 -0.000000174 0.000000662 0.000000170 15 6 -0.000000660 0.000000819 -0.000000040 16 6 -0.000000153 0.000000446 0.000000159 17 6 -0.000000069 0.000000261 0.000000114 18 6 -0.000000141 -0.000000035 -0.000000154 19 6 -0.000000378 -0.000001707 -0.000000970 20 6 -0.000000184 -0.000000491 -0.000000340 21 6 -0.000000068 -0.000000656 -0.000000278 22 6 -0.000000135 -0.000001049 -0.000000497 23 6 -0.000000258 -0.000001321 -0.000000751 24 6 -0.000000429 -0.000001136 -0.000000757 25 6 -0.000000400 -0.000000706 -0.000000586 26 6 -0.000000040 0.000000545 0.000000171 27 6 -0.000000214 0.000000345 0.000000027 28 6 -0.000000264 0.000000545 0.000000072 29 6 -0.000000110 0.000000901 0.000000328 30 6 0.000000075 0.000001093 0.000000554 31 6 0.000000117 0.000000902 0.000000467 32 1 0.000000993 -0.000001129 0.000000112 33 1 0.000000875 0.000000228 0.000000574 34 1 -0.000000172 -0.000000115 -0.000000181 35 1 -0.000000020 0.000000934 0.000000384 36 1 0.000000008 0.000000278 0.000000116 37 1 0.000000129 -0.000000484 -0.000000128 38 1 0.000000008 -0.000001184 -0.000000498 39 1 -0.000000608 -0.000001315 -0.000000952 40 1 -0.000000503 -0.000000601 -0.000000557 41 1 -0.000000336 0.000000061 -0.000000175 42 1 -0.000000147 0.000001051 0.000000360 43 1 0.000000205 0.000001390 0.000000721 44 1 0.000000642 0.000000456 0.000000600 45 1 0.000000529 0.000000036 0.000000307 46 1 -0.000000781 0.000000534 -0.000000236 47 1 -0.000000774 0.000001034 -0.000000023 48 1 -0.000000678 0.000000980 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002047 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000028 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= 3.14D-11 DEPred=-6.75D-12 R=-4.65D+00 Trust test=-4.65D+00 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 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 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.41192303D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235426D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-6.076405D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979386 6.699118 2 9 0 -1.993587 10.817063 2.790059 3 9 0 2.391072 9.345639 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110960 11.214344 5.090830 6 7 0 2.125212 10.941048 5.939623 7 7 0 2.681801 12.650504 4.565857 8 7 0 -0.489285 7.380114 6.492279 9 7 0 3.766241 4.199940 11.972470 10 6 0 3.039719 11.827057 5.584922 11 6 0 1.460334 12.231167 4.281558 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277651 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681995 11.262305 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110552 6.363031 10.063671 22 6 0 0.820047 5.787206 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265950 5.345823 9.012366 25 6 0 1.325537 5.921054 8.171990 26 6 0 0.071671 9.646019 2.730611 27 6 0 1.188203 9.284994 1.974452 28 6 0 1.302793 9.709722 0.659448 29 6 0 0.338849 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883995 6.085717 33 1 0 0.802745 12.631563 3.522651 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979286 4.143888 36 1 0 -2.733835 7.069992 8.960795 37 1 0 -1.020648 6.776444 10.485649 38 1 0 0.630872 5.739955 11.979858 39 1 0 3.190929 4.948815 8.607959 40 1 0 1.514055 5.969916 7.105433 41 1 0 1.960916 8.672303 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566287 11.471870 0.357105 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489830 6.497034 3.635493 47 1 0 -2.264919 6.519245 3.637494 48 1 0 -1.371370 7.427252 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927243 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795711 0.000000 5 N 5.446913 3.884533 5.610138 2.852276 0.000000 6 N 5.938295 5.186486 6.196151 3.086756 1.350499 7 N 7.632946 5.326746 5.677700 4.515292 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349247 12.699551 13.141906 9.011520 10.178868 10 C 7.218611 5.845128 6.183616 4.073984 2.083185 11 C 6.596212 4.019183 5.280449 3.826615 1.345701 12 C 4.088699 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848501 15 C 3.715551 3.808705 5.597530 2.963482 5.059244 16 C 1.737249 4.233738 7.162075 2.932752 4.268475 17 C 1.714648 6.346261 9.526209 4.977269 5.927366 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242484 7.976887 9.179127 20 C 3.982879 7.642662 9.472171 4.749097 6.060088 21 C 4.699297 8.734395 10.829251 6.071742 7.053827 22 C 6.073851 9.959736 11.624699 6.958691 7.964597 23 C 6.764699 10.225749 11.204477 6.763508 8.011892 24 C 6.297188 9.316396 9.899009 5.607050 7.152062 25 C 4.981853 7.997041 8.962584 4.469169 6.128500 26 C 5.267919 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920110 6.824063 4.796505 3.125377 33 H 6.777328 3.413002 5.101442 4.320113 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746160 11.360711 6.574325 7.303614 38 H 6.770153 10.822071 12.673485 7.979725 8.812385 39 H 7.122453 9.755179 9.735939 5.795224 7.480196 40 H 4.926382 7.377048 7.952750 3.622187 5.632507 41 H 6.561040 4.513746 2.589579 2.251080 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150927 2.316398 6.159082 3.361913 2.072229 45 H 3.497180 3.845946 6.772780 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463572 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452109 6.445456 0.000000 9 N 9.194060 11.289196 7.632529 0.000000 10 C 1.321798 1.358184 5.749128 9.975045 0.000000 11 C 2.203554 1.322366 5.676356 11.356405 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298086 4.422531 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733514 15 C 5.743590 6.945539 3.172206 10.364955 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038065 8.044177 2.306733 7.760541 7.353777 18 C 5.252272 7.378216 1.378668 6.862484 6.559763 19 C 8.260711 10.412933 6.486681 1.163207 9.126227 20 C 5.642871 7.882506 2.462903 5.393135 6.868942 21 C 6.554742 8.806560 3.732658 4.832391 7.735566 22 C 7.280034 9.531830 4.877856 3.510297 8.354278 23 C 7.206583 9.422233 5.089873 2.592217 8.190273 24 C 6.384990 8.561702 4.252117 3.510859 7.372414 25 C 5.551871 7.754298 2.871213 4.833520 6.671747 26 C 4.023915 4.382675 4.427092 11.345554 4.659757 27 C 4.398077 4.502541 5.182016 11.509318 4.788078 28 C 5.483865 5.080344 6.531503 12.822274 5.635629 29 C 6.176471 5.530730 7.208145 13.915481 6.306679 30 C 5.916762 5.429109 6.690577 13.790394 6.209232 31 C 4.909447 4.874155 5.366030 12.572103 5.435022 32 H 2.101052 2.151162 6.370070 9.682554 1.081941 33 H 3.232416 2.149299 6.169745 12.299350 3.147101 34 H 3.261639 5.056509 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908175 8.932340 3.350784 7.717407 8.207320 37 H 6.921467 9.124508 4.073545 5.635895 8.124801 38 H 8.109800 10.340668 5.835957 3.493170 9.151534 39 H 6.645496 8.712853 4.891962 3.494528 7.514774 40 H 5.142448 7.241777 2.525467 5.647407 6.240649 41 H 4.189414 4.576451 4.923846 10.699614 4.596015 42 H 7.124383 6.257630 8.281162 14.916465 7.132408 43 H 6.713676 6.094999 7.452702 14.704881 6.976498 44 H 3.262706 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752448 46 H 5.647718 6.984985 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470413 10.546368 7.752711 48 H 6.086796 6.954802 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789563 4.817748 3.915583 4.672554 18 C 6.680886 4.387788 4.270168 3.670775 4.346705 19 C 10.393929 8.972060 8.928114 8.919972 9.263386 20 C 7.399986 5.369005 5.282848 4.933551 5.478302 21 C 8.386628 6.411887 6.528378 6.146314 6.769076 22 C 9.268717 7.492010 7.594974 7.344615 7.885200 23 C 9.275046 7.683406 7.629075 7.543388 7.934278 24 C 8.392707 6.839684 6.597965 6.599050 6.872940 25 C 7.414253 5.641181 5.342742 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751897 3.587976 2.534604 3.622778 3.664327 28 C 4.416128 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676390 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874321 5.925275 34 H 4.413546 2.665743 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747487 5.877041 4.951741 5.671676 37 H 8.625544 6.564918 6.820716 6.312899 7.046796 38 H 10.103844 8.352774 8.556531 8.275335 8.863584 39 H 8.645539 7.296849 6.939100 7.074749 7.214822 40 H 6.868800 5.155106 4.627091 4.613640 4.791243 41 H 4.046703 3.828658 2.726203 3.862673 3.817610 42 H 5.547964 6.138367 5.438428 6.176510 6.056794 43 H 5.013811 5.081042 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732846 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764667 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519816 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907454 9.546682 30 C 5.875430 8.224403 7.967953 12.731050 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955806 7.073275 8.927371 7.172772 33 H 5.731593 7.623520 7.225563 11.306786 8.092713 34 H 2.423631 4.173432 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940728 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888079 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616715 43 H 6.521785 8.787394 8.671920 13.627367 9.876298 44 H 3.380031 5.139835 5.009019 9.885453 6.130865 45 H 2.556541 3.927159 3.540190 8.132906 4.485797 46 H 2.766994 4.796204 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435817 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036478 9.077453 9.031273 7.922563 6.712388 27 C 8.698280 9.605502 9.359302 8.137004 7.052973 28 C 10.081531 10.988730 10.717730 9.473253 8.413846 29 C 10.846830 11.853706 11.708772 10.518604 9.377764 30 C 10.332354 11.439381 11.457456 10.361841 9.131773 31 C 8.978987 10.110013 10.189889 9.146948 7.885049 32 H 7.948451 8.400357 8.132907 7.369519 6.859037 33 H 9.105688 10.072791 10.137518 9.239046 8.180501 34 H 5.103341 5.998941 5.846432 4.729970 3.535821 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932191 4.252797 5.275705 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663089 7.389025 6.406318 42 H 11.923899 12.919674 12.745668 11.534794 10.415947 43 H 11.065117 12.224342 12.325167 11.275107 10.012324 44 H 7.095363 8.254095 8.567408 7.791193 6.554822 45 H 5.426150 6.526813 6.825768 6.107348 4.917485 46 H 6.440751 7.428331 7.307564 6.150640 4.920073 47 H 6.779487 7.936261 8.091764 7.127057 5.814710 48 H 7.831981 8.935015 8.935037 7.822234 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627983 5.616685 6.436699 7.198457 7.208000 33 H 3.174157 3.707429 4.121303 4.109429 3.623703 34 H 3.195863 3.611649 4.996593 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220648 37 H 8.340758 9.143977 10.514595 11.166466 10.527501 38 H 10.055776 10.629490 12.015082 12.850792 12.390357 39 H 8.144736 8.174152 9.455692 10.593224 10.578460 40 H 5.893494 6.117424 7.455300 8.467903 8.313840 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995524 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653433 4.731987 5.436512 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163172 0.000000 34 H 4.434974 5.040313 4.990437 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760482 8.544699 5.216189 5.207827 37 H 9.150415 8.403819 9.278498 5.631688 6.818149 38 H 11.044757 9.155411 10.910920 7.022425 8.942672 39 H 9.441222 7.423498 9.517794 5.019207 8.084084 40 H 7.126851 6.494737 7.597357 2.752230 5.630485 41 H 3.369651 5.280839 4.269611 3.172575 4.523807 42 H 3.390748 7.979713 4.876513 6.933496 6.066637 43 H 2.136503 7.996124 4.120423 6.556915 4.579108 44 H 2.813039 5.156231 2.674049 3.644859 2.556626 45 H 4.109387 4.602896 3.785355 2.558479 3.022900 46 H 4.246920 7.426668 6.270242 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749374 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312219 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302913 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804208 10.086099 7.324564 5.426007 42 H 11.096124 12.249517 13.922141 11.567805 9.485745 43 H 9.734638 11.177305 13.144229 11.543740 9.235796 44 H 6.030745 7.107317 9.061386 8.306308 6.113505 45 H 4.832543 5.528714 7.345100 6.678571 4.606655 46 H 5.807123 6.876371 8.453258 6.377334 4.041521 47 H 5.372219 6.965025 8.864983 7.545730 5.158392 48 H 6.703003 8.111956 9.924057 8.087244 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390634 6.054385 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824662 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695047651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000012 -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 3.77D-15 for 74. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2750 2605. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 74. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3054 2486. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000045 0.000000721 0.000000301 2 9 0.000000285 0.000001107 0.000000665 3 9 -0.000000453 0.000000355 -0.000000108 4 8 -0.000000156 -0.000000022 -0.000000178 5 7 0.000000727 -0.000000153 0.000000278 6 7 0.000000766 -0.000000608 0.000000261 7 7 0.000000974 -0.000000544 0.000000400 8 7 -0.000000239 0.000000061 -0.000000083 9 7 -0.000000469 -0.000002020 -0.000001191 10 6 0.000000944 -0.000000773 0.000000185 11 6 0.000000908 -0.000000013 0.000000524 12 6 0.000000475 0.000000144 0.000000367 13 6 0.000000052 0.000000338 0.000000157 14 6 -0.000000198 0.000000648 0.000000180 15 6 -0.000000613 0.000000804 -0.000000017 16 6 -0.000000057 0.000000427 0.000000089 17 6 -0.000000014 0.000000272 0.000000095 18 6 -0.000000128 -0.000000062 -0.000000086 19 6 -0.000000127 -0.000001861 -0.000000756 20 6 -0.000000189 -0.000000487 -0.000000277 21 6 -0.000000048 -0.000000619 -0.000000396 22 6 -0.000000200 -0.000000994 -0.000000492 23 6 -0.000000422 -0.000001235 -0.000000807 24 6 -0.000000458 -0.000001125 -0.000000931 25 6 -0.000000444 -0.000000729 -0.000000551 26 6 -0.000000005 0.000000525 0.000000258 27 6 -0.000000210 0.000000350 0.000000020 28 6 -0.000000243 0.000000525 0.000000098 29 6 -0.000000113 0.000000918 0.000000333 30 6 0.000000096 0.000001095 0.000000501 31 6 0.000000138 0.000000906 0.000000478 32 1 0.000001014 -0.000001132 0.000000115 33 1 0.000000915 0.000000181 0.000000656 34 1 -0.000000167 -0.000000157 -0.000000141 35 1 -0.000000046 0.000000929 0.000000386 36 1 0.000000042 0.000000265 0.000000133 37 1 0.000000140 -0.000000447 -0.000000127 38 1 0.000000042 -0.000001174 -0.000000474 39 1 -0.000000596 -0.000001360 -0.000000934 40 1 -0.000000523 -0.000000618 -0.000000572 41 1 -0.000000317 0.000000050 -0.000000172 42 1 -0.000000146 0.000001042 0.000000374 43 1 0.000000199 0.000001384 0.000000731 44 1 0.000000640 0.000000461 0.000000568 45 1 0.000000527 0.000000059 0.000000367 46 1 -0.000000793 0.000000537 -0.000000243 47 1 -0.000000788 0.000001031 -0.000000017 48 1 -0.000000677 0.000000998 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 RMS 0.000000606 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 0.000000036 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= 1.00D-11 DEPred=-6.08D-12 R=-1.65D+00 Trust test=-1.65D+00 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 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 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-2.51169103D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 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-0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.069362D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979389 6.699117 2 9 0 -1.993586 10.817057 2.790058 3 9 0 2.391082 9.345649 -0.041698 4 8 0 1.083796 8.428310 4.480285 5 7 0 1.110952 11.214349 5.090829 6 7 0 2.125216 10.941050 5.939607 7 7 0 2.681773 12.650532 4.565859 8 7 0 -0.489283 7.380107 6.492276 9 7 0 3.766233 4.199925 11.972469 10 6 0 3.039711 11.827074 5.584908 11 6 0 1.460307 12.231187 4.281568 12 6 0 -0.109733 10.439015 5.114067 13 6 0 -0.053226 9.196318 4.182439 14 6 0 -1.352498 8.344417 4.379583 15 6 0 -1.369603 7.119273 3.455852 16 6 0 -1.475248 7.895610 5.810156 17 6 0 -2.183636 7.277656 8.054228 18 6 0 -0.864002 7.030441 7.772137 19 6 0 2.981161 4.681982 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110535 6.363066 10.063675 22 6 0 0.820062 5.787237 10.912892 23 6 0 2.016352 5.273841 10.389998 24 6 0 2.265930 5.345778 9.012361 25 6 0 1.325519 5.921014 8.171985 26 6 0 0.071675 9.646019 2.730613 27 6 0 1.188210 9.284998 1.974456 28 6 0 1.302801 9.709728 0.659453 29 6 0 0.338856 10.493384 0.044095 30 6 0 -0.779688 10.860659 0.785681 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997087 11.884013 6.085692 33 1 0 0.802705 12.631589 3.522675 34 1 0 0.898810 7.980882 5.329979 35 1 0 -2.210899 8.979278 4.143883 36 1 0 -2.733830 7.070001 8.960797 37 1 0 -1.020615 6.776511 10.485655 38 1 0 0.630900 5.740014 11.979866 39 1 0 3.190894 4.948740 8.607951 40 1 0 1.514024 5.969849 7.105424 41 1 0 1.960924 8.672309 2.421531 42 1 0 0.461936 10.806432 -0.986569 43 1 0 -1.566283 11.471868 0.357106 44 1 0 -0.941655 11.087914 4.835977 45 1 0 -0.251921 10.115135 6.146431 46 1 0 -0.489819 6.497029 3.635494 47 1 0 -2.264908 6.519237 3.637489 48 1 0 -1.371357 7.427246 2.407449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927237 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795710 0.000000 5 N 5.446905 3.884526 5.610134 2.852282 0.000000 6 N 5.938298 5.186479 6.196128 3.086752 1.350499 7 N 7.632936 5.326732 5.677704 4.515308 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384772 9 N 9.349247 12.699553 13.141907 9.011523 10.178882 10 C 7.218610 5.845118 6.183598 4.073989 2.083184 11 C 6.596198 4.019172 5.280465 3.826633 1.345701 12 C 4.088689 3.015433 5.833647 2.422628 1.446290 13 C 4.036800 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715557 3.808707 5.597531 2.963480 5.059245 16 C 1.737249 4.233736 7.162075 2.932752 4.268476 17 C 1.714649 6.346256 9.526209 4.977267 5.927360 18 C 2.543235 6.358894 8.775636 4.072376 5.347424 19 C 8.188894 11.583014 12.242485 7.976889 9.179140 20 C 3.982879 7.642660 9.472171 4.749097 6.060093 21 C 4.699298 8.734382 10.829240 6.071730 7.053806 22 C 6.073852 9.959725 11.624691 6.958682 7.964582 23 C 6.764698 10.225749 11.204478 6.763509 8.011903 24 C 6.297186 9.316406 9.899020 5.607063 7.152098 25 C 4.981851 7.997052 8.962596 4.469185 6.128536 26 C 5.267916 2.374904 3.627062 2.359779 3.018340 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035932 4.683779 29 C 7.843983 3.617370 2.352932 4.949671 5.156108 30 C 6.931673 2.343710 3.610207 4.799895 4.715285 31 C 5.611304 1.354449 4.068829 3.688062 3.682867 32 H 8.006221 6.920099 6.824035 4.796507 3.125377 33 H 6.777307 3.412989 5.101480 4.320136 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249232 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257163 10.606046 6.041049 6.850885 37 H 4.423488 8.746136 11.360692 6.574303 7.303570 38 H 6.770154 10.822055 12.673470 7.979710 8.812356 39 H 7.122450 9.755196 9.735960 5.795247 7.480251 40 H 4.926378 7.377068 7.952774 3.622221 5.632570 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994052 6.125552 43 H 7.374025 2.555508 4.510054 5.769469 5.444450 44 H 4.150909 2.316400 6.159086 3.361913 2.072228 45 H 3.497173 3.845950 6.772778 2.721316 2.044502 46 H 4.208566 4.651744 5.471377 2.630548 5.189757 47 H 3.463582 4.388965 6.572920 3.945718 5.962609 48 H 4.611342 3.467619 4.882064 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452120 6.445468 0.000000 9 N 9.194082 11.289229 7.632528 0.000000 10 C 1.321798 1.358184 5.749142 9.975078 0.000000 11 C 2.203554 1.322366 5.676364 11.356427 2.087228 12 C 2.434862 3.603310 3.376454 10.049231 3.473816 13 C 3.298082 4.422536 2.970542 10.011832 4.295818 14 C 4.612015 5.903615 2.477601 10.051375 5.733516 15 C 5.743587 6.945544 3.172203 10.364949 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038070 8.044173 2.306734 7.760540 7.353781 18 C 5.252281 7.378222 1.378668 6.862484 6.559774 19 C 8.260731 10.412963 6.486681 1.163207 9.126258 20 C 5.642884 7.882520 2.462903 5.393134 6.868959 21 C 6.554728 8.806543 3.732654 4.832391 7.735553 22 C 7.280026 9.531821 4.877854 3.510297 8.354273 23 C 7.206601 9.422259 5.089872 2.592218 8.190300 24 C 6.385036 8.561760 4.252119 3.510859 7.372473 25 C 5.551918 7.754352 2.871216 4.833520 6.671804 26 C 4.023902 4.382674 4.427092 11.345555 4.659747 27 C 4.398058 4.502545 5.182016 11.509320 4.788065 28 C 5.483844 5.080344 6.531503 12.822276 5.635611 29 C 6.176451 5.530722 7.208145 13.915483 6.306659 30 C 5.916746 5.429097 6.690576 13.790396 6.209214 31 C 4.909435 4.874145 5.366030 12.572105 5.435009 32 H 2.101052 2.151162 6.370087 9.682596 1.081941 33 H 3.232416 2.149299 6.169751 12.299369 3.147101 34 H 3.261644 5.056527 1.907529 8.163359 4.409267 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908180 8.932333 3.350784 7.717404 8.207323 37 H 6.921431 9.124461 4.073539 5.635896 8.124762 38 H 8.109777 10.340640 5.835954 3.493171 9.151511 39 H 6.645563 8.712939 4.891965 3.494528 7.514860 40 H 5.142522 7.241861 2.525473 5.647407 6.240735 41 H 4.189396 4.576464 4.923847 10.699616 4.596006 42 H 7.124362 6.257622 8.281162 14.916467 7.132387 43 H 6.713662 6.094983 7.452701 14.704882 6.976479 44 H 3.262708 3.955245 4.086050 10.978985 4.118073 45 H 2.525014 4.187243 2.767007 9.223773 3.752451 46 H 5.647714 6.984996 2.990156 9.638248 6.683350 47 H 6.642693 7.932484 3.470410 10.546362 7.752713 48 H 6.086788 6.954805 4.179245 11.326961 6.993730 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392792 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901006 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969525 2.522588 1.504339 2.481252 17 C 7.214482 4.789552 4.817745 3.915583 4.672559 18 C 6.680886 4.387782 4.270166 3.670775 4.346705 19 C 10.393949 8.972061 8.928115 8.919971 9.263382 20 C 7.399993 5.369001 5.282846 4.933550 5.478300 21 C 8.386605 6.411862 6.528364 6.146310 6.769079 22 C 9.268703 7.491991 7.594963 7.344611 7.885201 23 C 9.275062 7.683405 7.629074 7.543387 7.934274 24 C 8.392752 6.839702 6.597976 6.599052 6.872931 25 C 7.414297 5.641201 5.342755 5.237076 5.562501 26 C 3.319165 2.518453 1.525002 2.538019 2.997950 27 C 3.751911 3.587975 2.534604 3.622778 3.664329 28 C 4.416139 4.729767 3.809702 4.770121 4.655325 29 C 4.715272 5.090069 4.354538 5.125933 5.093481 30 C 4.372316 4.400176 3.851719 4.424445 4.634197 31 C 3.676386 3.114031 2.564716 3.127938 3.614974 32 H 3.132195 4.460723 5.220260 6.637591 7.643309 33 H 1.081055 2.858750 3.601248 4.874324 5.925286 34 H 4.413563 2.665744 1.923670 2.470586 3.066010 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131655 5.747476 5.877038 4.951741 5.671681 37 H 8.625495 6.564877 6.820693 6.312891 7.046802 38 H 10.103813 8.352745 8.556515 8.275330 8.863588 39 H 8.645609 7.296881 6.939120 7.074753 7.214809 40 H 6.868872 5.155146 4.627118 4.613646 4.791227 41 H 4.046723 3.828657 2.726203 3.862673 3.817611 42 H 5.547967 6.138368 5.438428 6.176510 6.056796 43 H 5.013802 5.081043 4.701132 5.099703 5.346587 44 H 2.717326 1.091099 2.189647 2.811381 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178950 46 H 6.091057 4.227280 2.788534 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882899 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597312 2.535712 1.469441 4.229928 0.000000 21 C 4.722664 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452352 2.424894 23 C 6.327708 5.206822 4.270279 1.429011 2.800917 24 C 5.545463 4.944573 3.764667 2.452433 2.425319 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290604 6.763101 27 C 4.872063 7.236187 6.550397 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745428 29 C 6.579276 8.992559 8.553448 12.907455 9.546681 30 C 5.875430 8.224400 7.967951 12.731051 9.097488 31 C 4.534315 6.862764 6.616149 11.491817 7.770045 32 H 6.777148 7.955815 7.073291 8.927411 7.172795 33 H 5.731591 7.623503 7.225558 11.306802 8.092715 34 H 2.423632 4.173432 3.158319 7.100100 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829013 2.741459 2.729870 4.583061 2.163391 38 H 6.866424 5.069180 4.648109 2.675454 3.408064 39 H 6.187453 5.883539 4.634031 2.675956 3.408612 40 H 3.784444 4.035254 2.687819 4.592467 2.152602 41 H 4.888079 7.130898 6.269364 9.753095 6.897771 42 H 7.643366 10.059191 9.629701 13.924449 10.616715 43 H 6.521784 8.787391 8.671918 13.627368 9.876296 44 H 3.380022 5.139817 5.009007 9.885450 6.130856 45 H 2.556540 3.927149 3.540183 8.132904 4.485790 46 H 2.766994 4.796208 4.187644 8.573817 5.083993 47 H 2.690436 4.482119 4.395359 9.435812 5.582033 48 H 3.436360 5.706863 5.403216 10.241550 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036466 9.077443 9.031273 7.922574 6.712400 27 C 8.698269 9.605493 9.359303 8.137016 7.052985 28 C 10.081520 10.988720 10.717731 9.473264 8.413858 29 C 10.846818 11.853696 11.708772 10.518615 9.377775 30 C 10.332341 11.439371 11.457456 10.361851 9.131784 31 C 8.978974 10.110002 10.189889 9.146958 7.885060 32 H 7.948444 8.400358 8.132942 7.369587 6.859100 33 H 9.105661 10.072773 10.137530 9.239086 8.180540 34 H 5.103331 5.998933 5.846432 4.729982 3.535836 35 H 6.804413 8.074362 8.403206 7.546283 6.171291 36 H 2.932196 4.252799 5.275702 5.288970 4.291936 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875421 3.411257 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247782 9.040376 8.663090 7.389037 6.406331 42 H 11.923888 12.919664 12.745668 11.534805 10.415958 43 H 11.065105 12.224332 12.325167 11.275117 10.012334 44 H 7.095335 8.254072 8.567403 7.791207 6.554836 45 H 5.426123 6.526790 6.825764 6.107363 4.917503 46 H 6.440754 7.428332 7.307559 6.150628 4.920060 47 H 6.779496 7.936267 8.091760 7.127043 5.814695 48 H 7.831982 8.935015 8.935033 7.822226 6.540011 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627969 5.616666 6.436674 7.198431 7.207978 33 H 3.174176 3.707461 4.121335 4.109451 3.623713 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600774 10.033371 9.220645 37 H 8.340735 9.143956 10.514574 11.166445 10.527479 38 H 10.055760 10.629475 12.015067 12.850776 12.390341 39 H 8.144756 8.174174 9.455713 10.593244 10.578479 40 H 5.893519 6.117450 7.455323 8.467925 8.313861 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996891 4.937644 4.995529 4.059899 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324187 3.653436 4.731991 5.436516 5.219839 47 H 4.007345 4.726430 5.637063 5.957006 5.402466 48 H 2.666408 3.192195 3.926365 4.232196 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472040 0.000000 33 H 3.117172 4.163172 0.000000 34 H 4.434974 5.040324 4.990457 0.000000 35 H 2.835357 7.123707 4.775676 3.474753 0.000000 36 H 7.860921 8.760490 8.544678 5.216188 5.207827 37 H 9.150392 8.403784 9.278444 5.631670 6.818140 38 H 11.044741 9.155393 10.910884 7.022412 8.942667 39 H 9.441241 7.423594 9.517859 5.019226 8.084090 40 H 7.126872 6.494828 7.597423 2.752262 5.630492 41 H 3.369651 5.280822 4.269647 3.172574 4.523807 42 H 3.390748 7.979684 4.876536 6.933496 6.066636 43 H 2.136503 7.996102 4.120423 6.556915 4.579106 44 H 2.813042 5.156232 2.674039 3.644859 2.556623 45 H 4.109389 4.602900 3.785350 2.558478 3.022907 46 H 4.246923 7.426668 6.270260 2.646013 3.063027 47 H 4.426128 8.601576 6.839904 3.874279 2.512201 48 H 3.062288 7.887487 5.749388 3.741838 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312235 0.000000 38 H 4.712224 2.456521 0.000000 39 H 6.302904 4.960175 4.306913 0.000000 40 H 4.764137 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804188 10.086084 7.324587 5.426035 42 H 11.096122 12.249496 13.922125 11.567825 9.485767 43 H 9.734635 11.177283 13.144212 11.543759 9.235816 44 H 6.030726 7.107270 9.061353 8.306335 6.113537 45 H 4.832532 5.528668 7.345068 6.678599 4.606693 46 H 5.807128 6.876378 8.453262 6.377317 4.041500 47 H 5.372228 6.965043 8.864996 7.545709 5.158364 48 H 6.703009 8.111959 9.924059 8.087233 5.702665 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538488 0.000000 45 H 4.566542 7.201887 6.089709 1.771813 0.000000 46 H 3.494523 6.390638 6.054389 4.766711 4.410452 47 H 4.896114 6.870054 5.981434 4.905118 4.824665 48 H 3.557314 5.128277 4.538819 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693222334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000019 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 3.33D-15 for 1135. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2750 2605. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1135. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2980 2773. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000033 0.000000713 0.000000317 2 9 0.000000352 0.000001087 0.000000667 3 9 -0.000000422 0.000000340 -0.000000118 4 8 -0.000000141 -0.000000066 -0.000000022 5 7 0.000000764 -0.000000130 0.000000479 6 7 0.000000641 -0.000000570 0.000000074 7 7 0.000001125 -0.000000445 0.000000409 8 7 -0.000000149 0.000000042 -0.000000060 9 7 -0.000000369 -0.000002077 -0.000001104 10 6 0.000000939 -0.000000785 0.000000284 11 6 0.000000797 -0.000000259 0.000000408 12 6 0.000000523 0.000000262 0.000000387 13 6 0.000000005 0.000000286 0.000000161 14 6 -0.000000166 0.000000653 0.000000154 15 6 -0.000000667 0.000000825 -0.000000043 16 6 -0.000000215 0.000000475 0.000000142 17 6 -0.000000026 0.000000260 0.000000104 18 6 -0.000000118 -0.000000046 -0.000000147 19 6 -0.000000535 -0.000001608 -0.000001111 20 6 -0.000000196 -0.000000477 -0.000000384 21 6 -0.000000028 -0.000000678 -0.000000248 22 6 -0.000000059 -0.000001083 -0.000000517 23 6 -0.000000234 -0.000001333 -0.000000747 24 6 -0.000000439 -0.000001144 -0.000000655 25 6 -0.000000385 -0.000000717 -0.000000550 26 6 -0.000000028 0.000000538 0.000000177 27 6 -0.000000221 0.000000344 0.000000039 28 6 -0.000000264 0.000000551 0.000000059 29 6 -0.000000102 0.000000895 0.000000326 30 6 0.000000063 0.000001098 0.000000565 31 6 0.000000113 0.000000904 0.000000463 32 1 0.000001032 -0.000001123 0.000000132 33 1 0.000000925 0.000000208 0.000000623 34 1 -0.000000164 -0.000000109 -0.000000192 35 1 -0.000000019 0.000000933 0.000000390 36 1 -0.000000013 0.000000275 0.000000124 37 1 0.000000112 -0.000000488 -0.000000122 38 1 0.000000001 -0.000001184 -0.000000525 39 1 -0.000000627 -0.000001300 -0.000000953 40 1 -0.000000494 -0.000000601 -0.000000564 41 1 -0.000000341 0.000000061 -0.000000174 42 1 -0.000000148 0.000001052 0.000000359 43 1 0.000000206 0.000001391 0.000000718 44 1 0.000000642 0.000000450 0.000000614 45 1 0.000000525 0.000000035 0.000000302 46 1 -0.000000779 0.000000534 -0.000000235 47 1 -0.000000772 0.000001033 -0.000000024 48 1 -0.000000678 0.000000976 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000034 Search for a local minimum. Step number 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= -5.46D-11 DEPred=-1.07D-11 R= 5.10D+00 Trust test= 5.10D+00 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 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 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-2.32377413D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 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0.01324 -0.00000 0.00000 0.00000 0.00000 0.01324 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-1.012372D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965473 7.979386 6.699118 2 9 0 -1.993587 10.817062 2.790058 3 9 0 2.391072 9.345639 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110959 11.214344 5.090830 6 7 0 2.125212 10.941048 5.939623 7 7 0 2.681800 12.650505 4.565857 8 7 0 -0.489284 7.380114 6.492279 9 7 0 3.766240 4.199939 11.972470 10 6 0 3.039719 11.827058 5.584922 11 6 0 1.460333 12.231167 4.281558 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277651 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981167 4.681994 11.262305 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110551 6.363032 10.063671 22 6 0 0.820047 5.787207 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265950 5.345821 9.012366 25 6 0 1.325537 5.921053 8.171990 26 6 0 0.071671 9.646019 2.730611 27 6 0 1.188203 9.284994 1.974452 28 6 0 1.302793 9.709722 0.659448 29 6 0 0.338849 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883996 6.085717 33 1 0 0.802744 12.631564 3.522651 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979286 4.143888 36 1 0 -2.733834 7.069993 8.960795 37 1 0 -1.020647 6.776446 10.485649 38 1 0 0.630872 5.739956 11.979858 39 1 0 3.190928 4.948813 8.607959 40 1 0 1.514054 5.969914 7.105433 41 1 0 1.960917 8.672304 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566287 11.471869 0.357104 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489829 6.497034 3.635493 47 1 0 -2.264918 6.519244 3.637494 48 1 0 -1.371370 7.427251 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927242 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795711 0.000000 5 N 5.446912 3.884533 5.610138 2.852276 0.000000 6 N 5.938295 5.186486 6.196150 3.086756 1.350499 7 N 7.632945 5.326745 5.677700 4.515292 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349247 12.699552 13.141906 9.011521 10.178869 10 C 7.218611 5.845128 6.183615 4.073984 2.083184 11 C 6.596211 4.019183 5.280449 3.826615 1.345701 12 C 4.088699 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008576 5.879165 2.439818 3.848501 15 C 3.715551 3.808705 5.597530 2.963482 5.059244 16 C 1.737249 4.233738 7.162075 2.932752 4.268475 17 C 1.714649 6.346261 9.526209 4.977269 5.927365 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242484 7.976887 9.179127 20 C 3.982879 7.642662 9.472171 4.749097 6.060089 21 C 4.699297 8.734394 10.829250 6.071741 7.053826 22 C 6.073851 9.959736 11.624699 6.958691 7.964597 23 C 6.764699 10.225749 11.204477 6.763508 8.011893 24 C 6.297188 9.316397 9.899009 5.607050 7.152064 25 C 4.981853 7.997042 8.962585 4.469170 6.128501 26 C 5.267918 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611307 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920110 6.824063 4.796505 3.125377 33 H 6.777327 3.413001 5.101442 4.320113 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746160 11.360710 6.574324 7.303613 38 H 6.770153 10.822071 12.673485 7.979725 8.812385 39 H 7.122453 9.755179 9.735940 5.795225 7.480198 40 H 4.926382 7.377049 7.952751 3.622189 5.632509 41 H 6.561040 4.513746 2.589579 2.251080 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150927 2.316398 6.159082 3.361913 2.072229 45 H 3.497180 3.845946 6.772779 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463572 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452109 6.445456 0.000000 9 N 9.194061 11.289198 7.632529 0.000000 10 C 1.321798 1.358184 5.749128 9.975046 0.000000 11 C 2.203554 1.322366 5.676356 11.356406 2.087228 12 C 2.434862 3.603310 3.376454 10.049230 3.473816 13 C 3.298086 4.422531 2.970542 10.011832 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733514 15 C 5.743590 6.945539 3.172206 10.364954 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038065 8.044177 2.306733 7.760541 7.353777 18 C 5.252272 7.378216 1.378668 6.862484 6.559763 19 C 8.260712 10.412934 6.486681 1.163207 9.126228 20 C 5.642871 7.882507 2.462903 5.393135 6.868943 21 C 6.554742 8.806560 3.732658 4.832391 7.735565 22 C 7.280034 9.531830 4.877856 3.510297 8.354278 23 C 7.206583 9.422234 5.089873 2.592218 8.190274 24 C 6.384992 8.561704 4.252117 3.510859 7.372416 25 C 5.551873 7.754300 2.871213 4.833520 6.671749 26 C 4.023915 4.382675 4.427092 11.345554 4.659757 27 C 4.398076 4.502541 5.182016 11.509318 4.788078 28 C 5.483865 5.080343 6.531503 12.822275 5.635629 29 C 6.176470 5.530729 7.208145 13.915481 6.306679 30 C 5.916761 5.429109 6.690577 13.790395 6.209232 31 C 4.909447 4.874154 5.366030 12.572104 5.435022 32 H 2.101052 2.151162 6.370071 9.682555 1.081941 33 H 3.232416 2.149299 6.169745 12.299351 3.147101 34 H 3.261639 5.056509 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908175 8.932340 3.350784 7.717407 8.207320 37 H 6.921466 9.124507 4.073545 5.635895 8.124800 38 H 8.109800 10.340668 5.835957 3.493170 9.151533 39 H 6.645499 8.712856 4.891962 3.494528 7.514777 40 H 5.142451 7.241779 2.525468 5.647407 6.240652 41 H 4.189414 4.576451 4.923846 10.699614 4.596015 42 H 7.124382 6.257630 8.281162 14.916466 7.132408 43 H 6.713676 6.094999 7.452702 14.704881 6.976498 44 H 3.262706 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752448 46 H 5.647718 6.984985 2.990160 9.638254 6.683348 47 H 6.642694 7.932479 3.470413 10.546367 7.752711 48 H 6.086796 6.954802 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900999 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789562 4.817748 3.915583 4.672554 18 C 6.680886 4.387788 4.270168 3.670775 4.346705 19 C 10.393930 8.972060 8.928114 8.919972 9.263386 20 C 7.399987 5.369005 5.282848 4.933551 5.478301 21 C 8.386627 6.411886 6.528377 6.146314 6.769076 22 C 9.268717 7.492009 7.594973 7.344614 7.885200 23 C 9.275047 7.683406 7.629075 7.543388 7.934278 24 C 8.392709 6.839685 6.597965 6.599050 6.872939 25 C 7.414255 5.641182 5.342743 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751897 3.587976 2.534604 3.622778 3.664327 28 C 4.416128 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874321 5.925275 34 H 4.413546 2.665743 1.923669 2.470586 3.066013 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747486 5.877041 4.951741 5.671676 37 H 8.625543 6.564917 6.820716 6.312899 7.046796 38 H 10.103844 8.352774 8.556531 8.275335 8.863584 39 H 8.645542 7.296851 6.939101 7.074749 7.214821 40 H 6.868802 5.155108 4.627092 4.613641 4.791242 41 H 4.046704 3.828658 2.726203 3.862672 3.817610 42 H 5.547964 6.138367 5.438428 6.176510 6.056794 43 H 5.013810 5.081043 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732847 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403227 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764667 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519816 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907454 9.546682 30 C 5.875430 8.224403 7.967953 12.731051 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955806 7.073276 8.927373 7.172773 33 H 5.731593 7.623520 7.225563 11.306787 8.092714 34 H 2.423631 4.173432 3.158320 7.100099 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940728 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888079 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924448 10.616715 43 H 6.521785 8.787394 8.671920 13.627367 9.876298 44 H 3.380031 5.139834 5.009018 9.885453 6.130865 45 H 2.556541 3.927158 3.540190 8.132907 4.485797 46 H 2.766994 4.796204 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435816 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036478 9.077453 9.031274 7.922564 6.712389 27 C 8.698280 9.605502 9.359302 8.137005 7.052973 28 C 10.081531 10.988730 10.717731 9.473254 8.413846 29 C 10.846829 11.853706 11.708772 10.518604 9.377764 30 C 10.332353 11.439381 11.457456 10.361841 9.131774 31 C 8.978987 10.110012 10.189889 9.146949 7.885050 32 H 7.948451 8.400358 8.132908 7.369522 6.859039 33 H 9.105687 10.072791 10.137519 9.239047 8.180503 34 H 5.103341 5.998941 5.846432 4.729971 3.535822 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932191 4.252797 5.275705 5.288976 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663089 7.389025 6.406318 42 H 11.923899 12.919674 12.745668 11.534795 10.415948 43 H 11.065117 12.224342 12.325168 11.275108 10.012324 44 H 7.095362 8.254095 8.567408 7.791194 6.554823 45 H 5.426150 6.526812 6.825768 6.107349 4.917486 46 H 6.440751 7.428331 7.307564 6.150640 4.920072 47 H 6.779487 7.936261 8.091763 7.127056 5.814710 48 H 7.831980 8.935015 8.935037 7.822234 6.540018 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627983 5.616685 6.436699 7.198456 7.208000 33 H 3.174157 3.707429 4.121303 4.109429 3.623703 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220647 37 H 8.340757 9.143976 10.514595 11.166466 10.527501 38 H 10.055775 10.629490 12.015082 12.850792 12.390357 39 H 8.144737 8.174153 9.455693 10.593225 10.578460 40 H 5.893495 6.117425 7.455301 8.467904 8.313841 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995525 4.059895 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653433 4.731987 5.436512 5.219836 47 H 4.007344 4.726429 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163173 0.000000 34 H 4.434974 5.040314 4.990437 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760481 8.544698 5.216189 5.207826 37 H 9.150414 8.403818 9.278497 5.631688 6.818149 38 H 11.044757 9.155411 10.910919 7.022425 8.942672 39 H 9.441223 7.423501 9.517796 5.019208 8.084084 40 H 7.126851 6.494740 7.597359 2.752231 5.630486 41 H 3.369651 5.280838 4.269611 3.172575 4.523807 42 H 3.390748 7.979712 4.876514 6.933496 6.066637 43 H 2.136503 7.996124 4.120423 6.556915 4.579108 44 H 2.813039 5.156231 2.674049 3.644859 2.556626 45 H 4.109387 4.602896 3.785355 2.558479 3.022901 46 H 4.246920 7.426668 6.270242 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749375 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312220 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302913 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804207 10.086098 7.324565 5.426009 42 H 11.096124 12.249516 13.922141 11.567806 9.485746 43 H 9.734638 11.177305 13.144229 11.543741 9.235797 44 H 6.030744 7.107316 9.061385 8.306309 6.113506 45 H 4.832543 5.528713 7.345100 6.678572 4.606656 46 H 5.807123 6.876371 8.453258 6.377333 4.041520 47 H 5.372219 6.965026 8.864983 7.545729 5.158391 48 H 6.703003 8.111956 9.924057 8.087244 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494520 6.390634 6.054386 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824662 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1694991556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.55D-15 for 3579. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3125 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3579. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3643 726. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000023 0.000000699 0.000000310 2 9 0.000000271 0.000001112 0.000000676 3 9 -0.000000470 0.000000361 -0.000000096 4 8 -0.000000136 -0.000000025 -0.000000202 5 7 0.000000553 -0.000000134 0.000000154 6 7 0.000000940 -0.000000666 0.000000439 7 7 0.000000843 -0.000000663 0.000000436 8 7 -0.000000175 0.000000059 -0.000000143 9 7 -0.000000409 -0.000002058 -0.000001135 10 6 0.000000944 -0.000000674 0.000000079 11 6 0.000001148 0.000000149 0.000000524 12 6 0.000000404 0.000000041 0.000000352 13 6 0.000000060 0.000000331 0.000000173 14 6 -0.000000187 0.000000645 0.000000204 15 6 -0.000000609 0.000000803 -0.000000009 16 6 -0.000000160 0.000000464 0.000000035 17 6 -0.000000050 0.000000288 0.000000069 18 6 -0.000000203 -0.000000076 0.000000029 19 6 -0.000000421 -0.000001679 -0.000001025 20 6 -0.000000180 -0.000000482 -0.000000278 21 6 -0.000000036 -0.000000634 -0.000000325 22 6 -0.000000024 -0.000001069 -0.000000558 23 6 -0.000000318 -0.000001299 -0.000000698 24 6 -0.000000477 -0.000001147 -0.000000738 25 6 -0.000000370 -0.000000768 -0.000000547 26 6 -0.000000009 0.000000527 0.000000279 27 6 -0.000000169 0.000000340 -0.000000018 28 6 -0.000000250 0.000000533 0.000000083 29 6 -0.000000110 0.000000910 0.000000350 30 6 0.000000120 0.000001089 0.000000477 31 6 0.000000112 0.000000935 0.000000452 32 1 0.000000974 -0.000001148 0.000000105 33 1 0.000000901 0.000000159 0.000000670 34 1 -0.000000174 -0.000000163 -0.000000120 35 1 -0.000000044 0.000000933 0.000000385 36 1 0.000000057 0.000000265 0.000000129 37 1 0.000000127 -0.000000433 -0.000000136 38 1 0.000000024 -0.000001157 -0.000000511 39 1 -0.000000633 -0.000001341 -0.000000949 40 1 -0.000000533 -0.000000611 -0.000000602 41 1 -0.000000316 0.000000048 -0.000000165 42 1 -0.000000147 0.000001039 0.000000383 43 1 0.000000200 0.000001382 0.000000737 44 1 0.000000634 0.000000485 0.000000555 45 1 0.000000532 0.000000058 0.000000402 46 1 -0.000000792 0.000000538 -0.000000243 47 1 -0.000000788 0.000001033 -0.000000016 48 1 -0.000000677 0.000001003 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000044 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= 4.77D-11 DEPred=-1.01D-11 R=-4.72D+00 Trust test=-4.72D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 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 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-3.33357432D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 -0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11215 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 -0.00000 0.00000 0.00000 0.00000 2.14388 A41 2.15705 0.00000 0.00000 -0.00000 -0.00000 2.15705 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 0.00000 -0.00000 -0.00000 2.24930 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11524 -0.00000 0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07542 0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09904 -0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 -0.00000 0.00000 -0.00000 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D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000162 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.381077D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965469 7.979391 6.699118 2 9 0 -1.993586 10.817056 2.790058 3 9 0 2.391085 9.345650 -0.041697 4 8 0 1.083797 8.428310 4.480286 5 7 0 1.110950 11.214351 5.090828 6 7 0 2.125217 10.941053 5.939604 7 7 0 2.681767 12.650538 4.565857 8 7 0 -0.489283 7.380105 6.492276 9 7 0 3.766230 4.199920 11.972469 10 6 0 3.039709 11.827079 5.584904 11 6 0 1.460301 12.231191 4.281569 12 6 0 -0.109733 10.439014 5.114067 13 6 0 -0.053225 9.196318 4.182439 14 6 0 -1.352497 8.344416 4.379583 15 6 0 -1.369601 7.119272 3.455852 16 6 0 -1.475247 7.895609 5.810156 17 6 0 -2.183635 7.277658 8.054229 18 6 0 -0.864002 7.030441 7.772138 19 6 0 2.981159 4.681979 11.262304 20 6 0 0.123673 6.433769 8.681939 21 6 0 -0.110532 6.363070 10.063676 22 6 0 0.820064 5.787241 10.912892 23 6 0 2.016351 5.273838 10.389998 24 6 0 2.265926 5.345770 9.012360 25 6 0 1.325516 5.921007 8.171984 26 6 0 0.071676 9.646019 2.730613 27 6 0 1.188212 9.284998 1.974457 28 6 0 1.302803 9.709729 0.659454 29 6 0 0.338858 10.493385 0.044096 30 6 0 -0.779687 10.860659 0.785681 31 6 0 -0.892152 10.436132 2.099934 32 1 0 3.997086 11.884020 6.085687 33 1 0 0.802697 12.631592 3.522677 34 1 0 0.898810 7.980881 5.329979 35 1 0 -2.210898 8.979276 4.143882 36 1 0 -2.733829 7.070003 8.960798 37 1 0 -1.020610 6.776521 10.485657 38 1 0 0.630905 5.740022 11.979868 39 1 0 3.190888 4.948727 8.607949 40 1 0 1.514018 5.969838 7.105422 41 1 0 1.960926 8.672310 2.421532 42 1 0 0.461938 10.806432 -0.986568 43 1 0 -1.566282 11.471867 0.357106 44 1 0 -0.941656 11.087912 4.835978 45 1 0 -0.251920 10.115134 6.146432 46 1 0 -0.489817 6.497028 3.635495 47 1 0 -2.264906 6.519235 3.637489 48 1 0 -1.371355 7.427244 2.407450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927235 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795710 0.000000 5 N 5.446903 3.884525 5.610133 2.852284 0.000000 6 N 5.938298 5.186478 6.196124 3.086753 1.350499 7 N 7.632934 5.326729 5.677704 4.515311 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384774 9 N 9.349246 12.699553 13.141907 9.011522 10.178886 10 C 7.218610 5.845115 6.183594 4.073991 2.083184 11 C 6.596195 4.019169 5.280466 3.826636 1.345701 12 C 4.088687 3.015433 5.833647 2.422628 1.446290 13 C 4.036799 2.886264 4.882650 1.404054 2.500587 14 C 2.848713 3.008577 5.879165 2.439818 3.848502 15 C 3.715559 3.808707 5.597532 2.963479 5.059245 16 C 1.737249 4.233736 7.162075 2.932752 4.268477 17 C 1.714649 6.346255 9.526209 4.977267 5.927359 18 C 2.543235 6.358894 8.775636 4.072376 5.347425 19 C 8.188894 11.583014 12.242485 7.976889 9.179144 20 C 3.982879 7.642660 9.472171 4.749097 6.060095 21 C 4.699298 8.734380 10.829239 6.071728 7.053804 22 C 6.073852 9.959724 11.624689 6.958680 7.964582 23 C 6.764698 10.225749 11.204478 6.763509 8.011906 24 C 6.297185 9.316408 9.899022 5.607065 7.152106 25 C 4.981850 7.997053 8.962598 4.469187 6.128544 26 C 5.267915 2.374904 3.627062 2.359779 3.018339 27 C 6.424959 3.624395 2.348501 2.650282 3.666080 28 C 7.595377 4.078214 1.344813 4.035932 4.683778 29 C 7.843982 3.617370 2.352932 4.949672 5.156106 30 C 6.931672 2.343710 3.610207 4.799895 4.715283 31 C 5.611303 1.354449 4.068829 3.688062 3.682865 32 H 8.006222 6.920096 6.824030 4.796508 3.125377 33 H 6.777302 3.412986 5.101485 4.320140 2.136046 34 H 4.099658 4.781322 5.739719 0.977953 3.249234 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448641 7.257162 10.606047 6.041048 6.850884 37 H 4.423488 8.746133 11.360689 6.574300 7.303565 38 H 6.770154 10.822053 12.673468 7.979708 8.812354 39 H 7.122450 9.755199 9.735964 5.795251 7.480262 40 H 4.926377 7.377071 7.952777 3.622226 5.632581 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994052 6.125550 43 H 7.374024 2.555508 4.510054 5.769469 5.444448 44 H 4.150905 2.316400 6.159087 3.361913 2.072228 45 H 3.497171 3.845951 6.772777 2.721315 2.044503 46 H 4.208568 4.651744 5.471378 2.630548 5.189757 47 H 3.463584 4.388966 6.572920 3.945718 5.962609 48 H 4.611343 3.467620 4.882064 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452124 6.445472 0.000000 9 N 9.194088 11.289238 7.632528 0.000000 10 C 1.321798 1.358184 5.749146 9.975087 0.000000 11 C 2.203554 1.322365 5.676367 11.356433 2.087228 12 C 2.434863 3.603310 3.376454 10.049232 3.473816 13 C 3.298081 4.422536 2.970542 10.011832 4.295818 14 C 4.612015 5.903615 2.477601 10.051375 5.733517 15 C 5.743587 6.945545 3.172202 10.364947 6.792520 16 C 4.717502 6.437266 1.305051 8.894116 5.990995 17 C 6.038072 8.044173 2.306734 7.760539 7.353783 18 C 5.252284 7.378224 1.378668 6.862483 6.559777 19 C 8.260737 10.412971 6.486680 1.163207 9.126267 20 C 5.642888 7.882524 2.462903 5.393134 6.868965 21 C 6.554729 8.806543 3.732654 4.832391 7.735555 22 C 7.280028 9.531822 4.877853 3.510297 8.354276 23 C 7.206607 9.422266 5.089872 2.592218 8.190309 24 C 6.385047 8.561772 4.252119 3.510859 7.372487 25 C 5.551928 7.754364 2.871216 4.833519 6.671816 26 C 4.023899 4.382674 4.427093 11.345555 4.659745 27 C 4.398055 4.502546 5.182017 11.509320 4.788063 28 C 5.483841 5.080343 6.531503 12.822276 5.635608 29 C 6.176447 5.530719 7.208145 13.915483 6.306655 30 C 5.916743 5.429093 6.690576 13.790396 6.209210 31 C 4.909433 4.874143 5.366030 12.572105 5.435005 32 H 2.101052 2.151162 6.370092 9.682607 1.081941 33 H 3.232417 2.149299 6.169753 12.299374 3.147101 34 H 3.261646 5.056531 1.907530 8.163359 4.409271 35 H 5.086755 6.131427 3.322087 10.947835 6.144542 36 H 6.908181 8.932332 3.350784 7.717403 8.207324 37 H 6.921427 9.124456 4.073538 5.635896 8.124759 38 H 8.109777 10.340639 5.835953 3.493170 9.151511 39 H 6.645577 8.712956 4.891966 3.494528 7.514877 40 H 5.142536 7.241877 2.525474 5.647407 6.240752 41 H 4.189393 4.576466 4.923847 10.699616 4.596005 42 H 7.124358 6.257618 8.281162 14.916467 7.132382 43 H 6.713659 6.094979 7.452701 14.704882 6.976475 44 H 3.262709 3.955245 4.086049 10.978985 4.118073 45 H 2.525015 4.187244 2.767007 9.223773 3.752451 46 H 5.647714 6.984998 2.990155 9.638245 6.683352 47 H 6.642694 7.932485 3.470410 10.546360 7.752714 48 H 6.086787 6.954805 4.179244 11.326958 6.993729 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392793 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901006 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969525 2.522588 1.504339 2.481252 17 C 7.214481 4.789550 4.817744 3.915583 4.672559 18 C 6.680887 4.387782 4.270166 3.670775 4.346705 19 C 10.393954 8.972061 8.928115 8.919970 9.263380 20 C 7.399996 5.369001 5.282846 4.933550 5.478300 21 C 8.386604 6.411859 6.528362 6.146309 6.769079 22 C 9.268703 7.491988 7.594961 7.344610 7.885201 23 C 9.275067 7.683406 7.629075 7.543386 7.934272 24 C 8.392761 6.839706 6.597978 6.599052 6.872928 25 C 7.414306 5.641204 5.342757 5.237077 5.562499 26 C 3.319165 2.518453 1.525002 2.538019 2.997950 27 C 3.751913 3.587975 2.534604 3.622779 3.664329 28 C 4.416140 4.729767 3.809702 4.770121 4.655325 29 C 4.715271 5.090069 4.354538 5.125933 5.093481 30 C 4.372314 4.400176 3.851719 4.424445 4.634198 31 C 3.676385 3.114031 2.564716 3.127938 3.614974 32 H 3.132195 4.460723 5.220260 6.637592 7.643310 33 H 1.081055 2.858750 3.601250 4.874324 5.925287 34 H 4.413567 2.665745 1.923670 2.470586 3.066009 35 H 4.906283 2.736236 2.168904 1.093369 2.154248 36 H 8.131653 5.747474 5.877037 4.951741 5.671682 37 H 8.625489 6.564871 6.820689 6.312890 7.046803 38 H 10.103810 8.352741 8.556512 8.275330 8.863588 39 H 8.645622 7.296887 6.939123 7.074753 7.214806 40 H 6.868885 5.155153 4.627122 4.613646 4.791223 41 H 4.046727 3.828657 2.726203 3.862673 3.817611 42 H 5.547966 6.138367 5.438428 6.176510 6.056797 43 H 5.013799 5.081043 4.701132 5.099703 5.346588 44 H 2.717325 1.091099 2.189646 2.811380 4.223505 45 H 3.299563 1.091280 2.177377 2.732850 4.178950 46 H 6.091058 4.227279 2.788534 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882899 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433011 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722663 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452351 2.424894 23 C 6.327708 5.206821 4.270278 1.429010 2.800917 24 C 5.545464 4.944573 3.764667 2.452433 2.425318 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290604 6.763101 27 C 4.872064 7.236186 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745429 29 C 6.579276 8.992558 8.553448 12.907455 9.546681 30 C 5.875429 8.224400 7.967951 12.731051 9.097488 31 C 4.534315 6.862764 6.616149 11.491817 7.770045 32 H 6.777150 7.955818 7.073296 8.927422 7.172802 33 H 5.731590 7.623500 7.225558 11.306807 8.092717 34 H 2.423632 4.173432 3.158319 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607623 2.940727 37 H 4.829012 2.741460 2.729869 4.583061 2.163391 38 H 6.866423 5.069181 4.648109 2.675454 3.408064 39 H 6.187453 5.883538 4.634031 2.675956 3.408612 40 H 3.784444 4.035253 2.687818 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753095 6.897772 42 H 7.643366 10.059191 9.629701 13.924449 10.616715 43 H 6.521784 8.787390 8.671918 13.627368 9.876296 44 H 3.380020 5.139814 5.009005 9.885450 6.130855 45 H 2.556541 3.927147 3.540182 8.132904 4.485790 46 H 2.766994 4.796209 4.187644 8.573815 5.083992 47 H 2.690437 4.482120 4.395359 9.435810 5.582032 48 H 3.436360 5.706864 5.403216 10.241548 6.526202 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036464 9.077442 9.031274 7.922576 6.712402 27 C 8.698268 9.605491 9.359303 8.137018 7.052987 28 C 10.081519 10.988719 10.717731 9.473266 8.413860 29 C 10.846817 11.853695 11.708772 10.518616 9.377777 30 C 10.332340 11.439370 11.457456 10.361853 9.131786 31 C 8.978973 10.110001 10.189889 9.146960 7.885062 32 H 7.948447 8.400363 8.132952 7.369602 6.859114 33 H 9.105659 10.072772 10.137534 9.239094 8.180547 34 H 5.103329 5.998932 5.846432 4.729984 3.535838 35 H 6.804412 8.074362 8.403206 7.546284 6.171292 36 H 2.932197 4.252800 5.275702 5.288969 4.291935 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247780 9.040375 8.663090 7.389039 6.406333 42 H 11.923887 12.919663 12.745668 11.534807 10.415960 43 H 11.065103 12.224330 12.325167 11.275119 10.012336 44 H 7.095330 8.254069 8.567403 7.791209 6.554839 45 H 5.426119 6.526787 6.825764 6.107366 4.917506 46 H 6.440754 7.428331 7.307557 6.150625 4.920058 47 H 6.779497 7.936268 8.091758 7.127040 5.814692 48 H 7.831982 8.935014 8.935031 7.822224 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627967 5.616663 6.436669 7.198425 7.207974 33 H 3.174178 3.707465 4.121340 4.109453 3.623712 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766228 4.043986 5.002089 5.059845 4.106760 36 H 7.302186 8.312495 9.600774 10.033371 9.220644 37 H 8.340732 9.143953 10.514572 11.166442 10.527476 38 H 10.055757 10.629473 12.015065 12.850774 12.390339 39 H 8.144760 8.174177 9.455716 10.593247 10.578482 40 H 5.893523 6.117454 7.455327 8.467929 8.313864 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745626 3.996891 4.937645 4.995530 4.059899 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324188 3.653437 4.731992 5.436516 5.219840 47 H 4.007345 4.726430 5.637064 5.957006 5.402467 48 H 2.666408 3.192196 3.926365 4.232196 3.842986 31 32 33 34 35 31 C 0.000000 32 H 6.472036 0.000000 33 H 3.117171 4.163172 0.000000 34 H 4.434974 5.040327 4.990460 0.000000 35 H 2.835356 7.123707 4.775674 3.474753 0.000000 36 H 7.860920 8.760493 8.544674 5.216188 5.207827 37 H 9.150389 8.403782 9.278437 5.631667 6.818139 38 H 11.044738 9.155395 10.910881 7.022410 8.942666 39 H 9.441244 7.423614 9.517871 5.019230 8.084090 40 H 7.126876 6.494847 7.597435 2.752267 5.630492 41 H 3.369651 5.280820 4.269652 3.172574 4.523807 42 H 3.390748 7.979678 4.876537 6.933496 6.066636 43 H 2.136503 7.996097 4.120420 6.556915 4.579106 44 H 2.813043 5.156232 2.674038 3.644858 2.556622 45 H 4.109390 4.602901 3.785349 2.558478 3.022908 46 H 4.246924 7.426669 6.270263 2.646012 3.063027 47 H 4.426128 8.601577 6.839904 3.874278 2.512201 48 H 3.062288 7.887486 5.749389 3.741837 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312238 0.000000 38 H 4.712225 2.456521 0.000000 39 H 6.302903 4.960175 4.306913 0.000000 40 H 4.764136 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804185 10.086081 7.324591 5.426040 42 H 11.096122 12.249493 13.922123 11.567828 9.485770 43 H 9.734634 11.177280 13.144210 11.543762 9.235819 44 H 6.030722 7.107263 9.061348 8.306339 6.113542 45 H 4.832531 5.528661 7.345063 6.678604 4.606699 46 H 5.807129 6.876378 8.453262 6.377313 4.041495 47 H 5.372230 6.965046 8.864997 7.545704 5.158359 48 H 6.703010 8.111960 9.924059 8.087230 5.702662 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482150 5.995945 4.538489 0.000000 45 H 4.566542 7.201887 6.089710 1.771813 0.000000 46 H 3.494523 6.390639 6.054389 4.766711 4.410452 47 H 4.896114 6.870054 5.981434 4.905117 4.824665 48 H 3.557314 5.128278 4.538819 4.413942 4.738974 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692697513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.55D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2799 368. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000017 0.000000718 0.000000322 2 9 0.000000366 0.000001082 0.000000660 3 9 -0.000000411 0.000000336 -0.000000126 4 8 -0.000000141 -0.000000063 -0.000000012 5 7 0.000000774 -0.000000162 0.000000531 6 7 0.000000593 -0.000000528 -0.000000001 7 7 0.000001210 -0.000000405 0.000000418 8 7 -0.000000147 0.000000047 -0.000000064 9 7 -0.000000387 -0.000002065 -0.000001121 10 6 0.000000931 -0.000000816 0.000000314 11 6 0.000000719 -0.000000337 0.000000419 12 6 0.000000564 0.000000303 0.000000389 13 6 0.000000000 0.000000310 0.000000160 14 6 -0.000000168 0.000000650 0.000000153 15 6 -0.000000674 0.000000825 -0.000000048 16 6 -0.000000202 0.000000451 0.000000197 17 6 -0.000000027 0.000000262 0.000000095 18 6 -0.000000102 -0.000000039 -0.000000192 19 6 -0.000000444 -0.000001663 -0.000001027 20 6 -0.000000199 -0.000000473 -0.000000399 21 6 -0.000000056 -0.000000668 -0.000000243 22 6 -0.000000121 -0.000001055 -0.000000497 23 6 -0.000000225 -0.000001338 -0.000000745 24 6 -0.000000439 -0.000001132 -0.000000723 25 6 -0.000000387 -0.000000707 -0.000000583 26 6 -0.000000028 0.000000537 0.000000155 27 6 -0.000000242 0.000000347 0.000000061 28 6 -0.000000263 0.000000548 0.000000066 29 6 -0.000000105 0.000000897 0.000000317 30 6 0.000000051 0.000001099 0.000000583 31 6 0.000000123 0.000000892 0.000000475 32 1 0.000001046 -0.000001119 0.000000138 33 1 0.000000910 0.000000226 0.000000597 34 1 -0.000000163 -0.000000110 -0.000000194 35 1 -0.000000015 0.000000931 0.000000389 36 1 -0.000000021 0.000000276 0.000000130 37 1 0.000000115 -0.000000495 -0.000000125 38 1 -0.000000006 -0.000001188 -0.000000510 39 1 -0.000000614 -0.000001301 -0.000000959 40 1 -0.000000496 -0.000000598 -0.000000547 41 1 -0.000000345 0.000000063 -0.000000175 42 1 -0.000000148 0.000001055 0.000000352 43 1 0.000000205 0.000001393 0.000000715 44 1 0.000000648 0.000000442 0.000000624 45 1 0.000000531 0.000000039 0.000000277 46 1 -0.000000779 0.000000535 -0.000000235 47 1 -0.000000771 0.000001030 -0.000000027 48 1 -0.000000678 0.000000972 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000606 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 0.000000040 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= -2.05D-11 DEPred=-1.38D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 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 -1 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-3.35488786D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.475821D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965473 7.979387 6.699119 2 9 0 -1.993588 10.817062 2.790058 3 9 0 2.391072 9.345639 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110960 11.214344 5.090830 6 7 0 2.125211 10.941048 5.939623 7 7 0 2.681801 12.650504 4.565856 8 7 0 -0.489285 7.380114 6.492279 9 7 0 3.766241 4.199940 11.972469 10 6 0 3.039719 11.827058 5.584922 11 6 0 1.460334 12.231166 4.281557 12 6 0 -0.109732 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277652 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681995 11.262304 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110552 6.363031 10.063671 22 6 0 0.820047 5.787205 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265951 5.345823 9.012366 25 6 0 1.325537 5.921054 8.171990 26 6 0 0.071671 9.646019 2.730610 27 6 0 1.188203 9.284993 1.974452 28 6 0 1.302793 9.709721 0.659448 29 6 0 0.338849 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997089 11.883996 6.085718 33 1 0 0.802746 12.631563 3.522650 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979286 4.143888 36 1 0 -2.733834 7.069994 8.960795 37 1 0 -1.020648 6.776443 10.485649 38 1 0 0.630871 5.739954 11.979858 39 1 0 3.190930 4.948816 8.607959 40 1 0 1.514056 5.969917 7.105433 41 1 0 1.960916 8.672303 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566287 11.471869 0.357104 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489829 6.497034 3.635493 47 1 0 -2.264918 6.519244 3.637495 48 1 0 -1.371370 7.427252 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927242 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795711 0.000000 5 N 5.446912 3.884533 5.610138 2.852276 0.000000 6 N 5.938295 5.186486 6.196151 3.086756 1.350499 7 N 7.632945 5.326746 5.677699 4.515291 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349247 12.699551 13.141905 9.011520 10.178868 10 C 7.218611 5.845129 6.183616 4.073984 2.083185 11 C 6.596211 4.019183 5.280448 3.826614 1.345701 12 C 4.088699 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848501 15 C 3.715551 3.808705 5.597530 2.963482 5.059244 16 C 1.737248 4.233738 7.162075 2.932752 4.268475 17 C 1.714648 6.346261 9.526209 4.977268 5.927365 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242483 7.976887 9.179127 20 C 3.982879 7.642662 9.472170 4.749097 6.060088 21 C 4.699297 8.734395 10.829251 6.071742 7.053827 22 C 6.073851 9.959736 11.624699 6.958691 7.964598 23 C 6.764699 10.225750 11.204477 6.763508 8.011892 24 C 6.297188 9.316396 9.899008 5.607050 7.152063 25 C 4.981853 7.997041 8.962584 4.469169 6.128500 26 C 5.267918 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611307 1.354449 4.068829 3.688062 3.682873 32 H 8.006217 6.920110 6.824064 4.796505 3.125377 33 H 6.777328 3.413002 5.101440 4.320112 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746161 11.360711 6.574325 7.303615 38 H 6.770153 10.822072 12.673485 7.979725 8.812386 39 H 7.122453 9.755178 9.735938 5.795224 7.480196 40 H 4.926382 7.377048 7.952749 3.622187 5.632507 41 H 6.561039 4.513746 2.589579 2.251080 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150927 2.316398 6.159082 3.361913 2.072229 45 H 3.497179 3.845946 6.772779 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463572 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452109 6.445456 0.000000 9 N 9.194061 11.289197 7.632528 0.000000 10 C 1.321798 1.358184 5.749128 9.975045 0.000000 11 C 2.203554 1.322366 5.676356 11.356405 2.087228 12 C 2.434862 3.603310 3.376455 10.049229 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733515 15 C 5.743590 6.945539 3.172206 10.364954 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038064 8.044177 2.306733 7.760541 7.353777 18 C 5.252272 7.378216 1.378668 6.862484 6.559762 19 C 8.260711 10.412933 6.486681 1.163207 9.126227 20 C 5.642871 7.882506 2.462903 5.393135 6.868942 21 C 6.554742 8.806561 3.732658 4.832390 7.735566 22 C 7.280034 9.531830 4.877856 3.510297 8.354278 23 C 7.206583 9.422234 5.089873 2.592217 8.190273 24 C 6.384991 8.561702 4.252117 3.510859 7.372414 25 C 5.551871 7.754298 2.871213 4.833520 6.671747 26 C 4.023915 4.382675 4.427092 11.345554 4.659757 27 C 4.398077 4.502540 5.182016 11.509318 4.788078 28 C 5.483866 5.080343 6.531503 12.822274 5.635629 29 C 6.176471 5.530729 7.208145 13.915481 6.306679 30 C 5.916762 5.429109 6.690577 13.790394 6.209233 31 C 4.909448 4.874155 5.366030 12.572103 5.435022 32 H 2.101052 2.151162 6.370070 9.682554 1.081941 33 H 3.232416 2.149299 6.169745 12.299350 3.147101 34 H 3.261640 5.056509 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908174 8.932339 3.350784 7.717407 8.207320 37 H 6.921468 9.124509 4.073545 5.635895 8.124802 38 H 8.109801 10.340669 5.835957 3.493170 9.151534 39 H 6.645496 8.712853 4.891962 3.494528 7.514774 40 H 5.142448 7.241776 2.525467 5.647407 6.240649 41 H 4.189415 4.576451 4.923846 10.699614 4.596016 42 H 7.124383 6.257630 8.281162 14.916465 7.132409 43 H 6.713676 6.095000 7.452702 14.704881 6.976498 44 H 3.262706 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752447 46 H 5.647718 6.984984 2.990160 9.638254 6.683348 47 H 6.642694 7.932479 3.470413 10.546367 7.752711 48 H 6.086796 6.954802 4.179247 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789562 4.817748 3.915583 4.672554 18 C 6.680886 4.387789 4.270168 3.670775 4.346705 19 C 10.393929 8.972060 8.928114 8.919972 9.263386 20 C 7.399987 5.369006 5.282848 4.933551 5.478301 21 C 8.386628 6.411887 6.528378 6.146314 6.769076 22 C 9.268718 7.492010 7.594974 7.344615 7.885200 23 C 9.275046 7.683406 7.629075 7.543388 7.934277 24 C 8.392707 6.839685 6.597965 6.599050 6.872939 25 C 7.414253 5.641181 5.342742 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751896 3.587976 2.534604 3.622778 3.664327 28 C 4.416127 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874321 5.925274 34 H 4.413545 2.665743 1.923669 2.470586 3.066013 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747486 5.877041 4.951741 5.671676 37 H 8.625545 6.564919 6.820717 6.312900 7.046796 38 H 10.103845 8.352775 8.556531 8.275335 8.863584 39 H 8.645539 7.296849 6.939100 7.074748 7.214821 40 H 6.868799 5.155106 4.627090 4.613640 4.791242 41 H 4.046702 3.828658 2.726203 3.862672 3.817609 42 H 5.547963 6.138367 5.438428 6.176510 6.056794 43 H 5.013810 5.081042 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732846 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764668 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907453 9.546682 30 C 5.875430 8.224403 7.967953 12.731050 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955805 7.073275 8.927372 7.172772 33 H 5.731593 7.623520 7.225563 11.306786 8.092714 34 H 2.423631 4.173432 3.158319 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616715 43 H 6.521786 8.787394 8.671921 13.627367 9.876298 44 H 3.380031 5.139834 5.009019 9.885453 6.130865 45 H 2.556541 3.927158 3.540190 8.132907 4.485797 46 H 2.766994 4.796204 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435816 5.582033 48 H 3.436360 5.706859 5.403216 10.241554 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036479 9.077453 9.031273 7.922563 6.712388 27 C 8.698280 9.605502 9.359302 8.137004 7.052972 28 C 10.081532 10.988730 10.717730 9.473253 8.413846 29 C 10.846830 11.853706 11.708772 10.518604 9.377764 30 C 10.332354 11.439381 11.457456 10.361841 9.131773 31 C 8.978987 10.110013 10.189889 9.146948 7.885049 32 H 7.948451 8.400358 8.132907 7.369519 6.859037 33 H 9.105688 10.072792 10.137519 9.239046 8.180501 34 H 5.103341 5.998941 5.846432 4.729970 3.535821 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932191 4.252797 5.275706 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084641 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663089 7.389024 6.406317 42 H 11.923900 12.919674 12.745668 11.534794 10.415947 43 H 11.065117 12.224342 12.325167 11.275107 10.012324 44 H 7.095363 8.254096 8.567408 7.791193 6.554822 45 H 5.426151 6.526813 6.825768 6.107348 4.917485 46 H 6.440751 7.428330 7.307564 6.150640 4.920072 47 H 6.779486 7.936260 8.091763 7.127057 5.814710 48 H 7.831980 8.935015 8.935037 7.822234 6.540018 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627983 5.616686 6.436700 7.198457 7.208001 33 H 3.174156 3.707427 4.121301 4.109427 3.623702 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220647 37 H 8.340758 9.143977 10.514595 11.166467 10.527502 38 H 10.055776 10.629490 12.015083 12.850792 12.390357 39 H 8.144736 8.174152 9.455692 10.593224 10.578459 40 H 5.893494 6.117424 7.455299 8.467903 8.313840 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995525 4.059895 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653433 4.731987 5.436512 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163173 0.000000 34 H 4.434974 5.040314 4.990437 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760481 8.544699 5.216189 5.207826 37 H 9.150415 8.403819 9.278499 5.631689 6.818149 38 H 11.044757 9.155411 10.910921 7.022425 8.942672 39 H 9.441222 7.423497 9.517794 5.019207 8.084084 40 H 7.126850 6.494736 7.597356 2.752229 5.630485 41 H 3.369651 5.280839 4.269609 3.172575 4.523807 42 H 3.390748 7.979713 4.876512 6.933496 6.066637 43 H 2.136503 7.996125 4.120422 6.556915 4.579108 44 H 2.813039 5.156231 2.674050 3.644859 2.556626 45 H 4.109387 4.602896 3.785355 2.558479 3.022900 46 H 4.246920 7.426668 6.270242 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749374 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312219 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804208 10.086099 7.324564 5.426007 42 H 11.096124 12.249517 13.922141 11.567804 9.485745 43 H 9.734638 11.177306 13.144229 11.543740 9.235796 44 H 6.030744 7.107318 9.061387 8.306308 6.113505 45 H 4.832543 5.528715 7.345101 6.678571 4.606655 46 H 5.807123 6.876370 8.453257 6.377333 4.041521 47 H 5.372219 6.965025 8.864983 7.545730 5.158391 48 H 6.703003 8.111956 9.924057 8.087244 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390634 6.054386 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824662 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695199994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000022 -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 585. 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 3.11D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3257 381. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000054 0.000000722 0.000000280 2 9 0.000000276 0.000001112 0.000000668 3 9 -0.000000460 0.000000358 -0.000000108 4 8 -0.000000178 -0.000000017 -0.000000193 5 7 0.000000759 -0.000000090 0.000000196 6 7 0.000000789 -0.000000588 0.000000296 7 7 0.000000879 -0.000000483 0.000000260 8 7 -0.000000282 0.000000068 -0.000000079 9 7 -0.000000439 -0.000002041 -0.000001161 10 6 0.000000923 -0.000000896 0.000000286 11 6 0.000000935 -0.000000016 0.000000589 12 6 0.000000473 0.000000090 0.000000371 13 6 0.000000079 0.000000365 0.000000149 14 6 -0.000000197 0.000000651 0.000000188 15 6 -0.000000595 0.000000799 -0.000000014 16 6 -0.000000029 0.000000424 0.000000068 17 6 -0.000000005 0.000000266 0.000000104 18 6 -0.000000119 -0.000000065 -0.000000077 19 6 -0.000000297 -0.000001755 -0.000000914 20 6 -0.000000201 -0.000000480 -0.000000275 21 6 -0.000000023 -0.000000635 -0.000000365 22 6 -0.000000070 -0.000001051 -0.000000545 23 6 -0.000000386 -0.000001257 -0.000000751 24 6 -0.000000487 -0.000001129 -0.000000810 25 6 -0.000000398 -0.000000760 -0.000000526 26 6 -0.000000001 0.000000517 0.000000276 27 6 -0.000000215 0.000000354 0.000000017 28 6 -0.000000235 0.000000512 0.000000108 29 6 -0.000000113 0.000000923 0.000000325 30 6 0.000000094 0.000001099 0.000000491 31 6 0.000000148 0.000000900 0.000000485 32 1 0.000001029 -0.000001115 0.000000109 33 1 0.000000943 0.000000166 0.000000676 34 1 -0.000000164 -0.000000160 -0.000000133 35 1 -0.000000050 0.000000929 0.000000384 36 1 0.000000045 0.000000258 0.000000145 37 1 0.000000120 -0.000000442 -0.000000131 38 1 0.000000028 -0.000001174 -0.000000501 39 1 -0.000000614 -0.000001338 -0.000000937 40 1 -0.000000528 -0.000000603 -0.000000588 41 1 -0.000000315 0.000000051 -0.000000176 42 1 -0.000000145 0.000001040 0.000000376 43 1 0.000000199 0.000001384 0.000000733 44 1 0.000000635 0.000000472 0.000000556 45 1 0.000000523 0.000000065 0.000000375 46 1 -0.000000801 0.000000541 -0.000000246 47 1 -0.000000795 0.000001028 -0.000000014 48 1 -0.000000678 0.000001001 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002041 RMS 0.000000606 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 0.000000029 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= 8.64D-12 DEPred=-1.48D-11 R=-5.85D-01 Trust test=-5.85D-01 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 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 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.48940318D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 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0.01324 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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=-6.274083D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979390 6.699118 2 9 0 -1.993586 10.817059 2.790058 3 9 0 2.391080 9.345645 -0.041699 4 8 0 1.083796 8.428311 4.480285 5 7 0 1.110954 11.214349 5.090828 6 7 0 2.125217 10.941052 5.939609 7 7 0 2.681778 12.650528 4.565855 8 7 0 -0.489283 7.380109 6.492278 9 7 0 3.766233 4.199925 11.972469 10 6 0 3.039713 11.827073 5.584908 11 6 0 1.460311 12.231184 4.281564 12 6 0 -0.109732 10.439016 5.114066 13 6 0 -0.053226 9.196319 4.182439 14 6 0 -1.352498 8.344418 4.379584 15 6 0 -1.369605 7.119274 3.455853 16 6 0 -1.475248 7.895612 5.810158 17 6 0 -2.183636 7.277656 8.054229 18 6 0 -0.864002 7.030442 7.772138 19 6 0 2.981161 4.681983 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110540 6.363055 10.063674 22 6 0 0.820057 5.787227 10.912891 23 6 0 2.016352 5.273841 10.389998 24 6 0 2.265935 5.345789 9.012363 25 6 0 1.325524 5.921024 8.171986 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188209 9.284996 1.974456 28 6 0 1.302799 9.709725 0.659452 29 6 0 0.338855 10.493382 0.044094 30 6 0 -0.779689 10.860659 0.785681 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997088 11.884013 6.085693 33 1 0 0.802712 12.631584 3.522668 34 1 0 0.898809 7.980883 5.329979 35 1 0 -2.210899 8.979280 4.143884 36 1 0 -2.733831 7.070000 8.960797 37 1 0 -1.020625 6.776492 10.485654 38 1 0 0.630891 5.739995 11.979864 39 1 0 3.190903 4.948759 8.607953 40 1 0 1.514032 5.969867 7.105427 41 1 0 1.960923 8.672307 2.421531 42 1 0 0.461934 10.806429 -0.986570 43 1 0 -1.566283 11.471868 0.357105 44 1 0 -0.941653 11.087916 4.835977 45 1 0 -0.251920 10.115137 6.146431 46 1 0 -0.489821 6.497031 3.635495 47 1 0 -2.264910 6.519239 3.637492 48 1 0 -1.371360 7.427247 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927238 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795710 0.000000 5 N 5.446907 3.884527 5.610135 2.852282 0.000000 6 N 5.938299 5.186480 6.196132 3.086754 1.350499 7 N 7.632939 5.326733 5.677703 4.515305 2.192189 8 N 2.556056 5.270861 7.406259 2.760692 4.384772 9 N 9.349247 12.699553 13.141907 9.011522 10.178882 10 C 7.218612 5.845119 6.183600 4.073989 2.083184 11 C 6.596201 4.019172 5.280461 3.826630 1.345701 12 C 4.088691 3.015433 5.833647 2.422627 1.446290 13 C 4.036800 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848502 15 C 3.715556 3.808706 5.597531 2.963480 5.059244 16 C 1.737249 4.233737 7.162075 2.932752 4.268477 17 C 1.714649 6.346258 9.526209 4.977268 5.927362 18 C 2.543235 6.358895 8.775636 4.072377 5.347425 19 C 8.188894 11.583014 12.242485 7.976889 9.179140 20 C 3.982879 7.642661 9.472171 4.749097 6.060094 21 C 4.699298 8.734386 10.829243 6.071734 7.053814 22 C 6.073852 9.959729 11.624693 6.958685 7.964590 23 C 6.764698 10.225750 11.204478 6.763509 8.011903 24 C 6.297186 9.316404 9.899017 5.607060 7.152092 25 C 4.981851 7.997049 8.962593 4.469181 6.128529 26 C 5.267916 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035932 4.683780 29 C 7.843983 3.617370 2.352932 4.949672 5.156108 30 C 6.931674 2.343710 3.610207 4.799895 4.715286 31 C 5.611304 1.354449 4.068829 3.688062 3.682867 32 H 8.006222 6.920100 6.824039 4.796507 3.125377 33 H 6.777311 3.412990 5.101472 4.320132 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249231 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257164 10.606046 6.041049 6.850888 37 H 4.423487 8.746144 11.360697 6.574310 7.303585 38 H 6.770154 10.822060 12.673475 7.979715 8.812368 39 H 7.122451 9.755192 9.735954 5.795241 7.480239 40 H 4.926379 7.377063 7.952767 3.622212 5.632555 41 H 6.561039 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994052 6.125552 43 H 7.374026 2.555508 4.510054 5.769469 5.444451 44 H 4.150912 2.316400 6.159086 3.361913 2.072228 45 H 3.497175 3.845950 6.772778 2.721316 2.044502 46 H 4.208565 4.651743 5.471375 2.630549 5.189756 47 H 3.463580 4.388965 6.572919 3.945718 5.962609 48 H 4.611340 3.467618 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452120 6.445467 0.000000 9 N 9.194082 11.289228 7.632528 0.000000 10 C 1.321798 1.358184 5.749141 9.975077 0.000000 11 C 2.203554 1.322365 5.676364 11.356426 2.087228 12 C 2.434862 3.603310 3.376454 10.049231 3.473816 13 C 3.298083 4.422534 2.970542 10.011832 4.295819 14 C 4.612015 5.903614 2.477601 10.051375 5.733516 15 C 5.743588 6.945543 3.172203 10.364949 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038071 8.044175 2.306734 7.760540 7.353783 18 C 5.252282 7.378223 1.378668 6.862484 6.559774 19 C 8.260731 10.412962 6.486680 1.163207 9.126257 20 C 5.642884 7.882520 2.462903 5.393134 6.868960 21 C 6.554737 8.806552 3.732655 4.832391 7.735563 22 C 7.280034 9.531829 4.877854 3.510297 8.354281 23 C 7.206601 9.422258 5.089872 2.592218 8.190300 24 C 6.385028 8.561750 4.252118 3.510859 7.372464 25 C 5.551910 7.754343 2.871215 4.833520 6.671794 26 C 4.023904 4.382673 4.427093 11.345555 4.659748 27 C 4.398061 4.502544 5.182016 11.509319 4.788067 28 C 5.483848 5.080343 6.531503 12.822276 5.635614 29 C 6.176454 5.530722 7.208145 13.915483 6.306662 30 C 5.916748 5.429097 6.690576 13.790396 6.209216 31 C 4.909437 4.874145 5.366030 12.572105 5.435010 32 H 2.101052 2.151162 6.370086 9.682594 1.081941 33 H 3.232416 2.149299 6.169750 12.299368 3.147101 34 H 3.261644 5.056525 1.907529 8.163359 4.409267 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908181 8.932336 3.350784 7.717404 8.207325 37 H 6.921446 9.124478 4.073540 5.635896 8.124779 38 H 8.109789 10.340654 5.835955 3.493170 9.151525 39 H 6.645549 8.712922 4.891964 3.494528 7.514843 40 H 5.142505 7.241842 2.525471 5.647407 6.240716 41 H 4.189399 4.576461 4.923847 10.699615 4.596008 42 H 7.124365 6.257621 8.281162 14.916467 7.132389 43 H 6.713663 6.094984 7.452701 14.704882 6.976481 44 H 3.262708 3.955246 4.086050 10.978986 4.118073 45 H 2.525013 4.187244 2.767008 9.223774 3.752450 46 H 5.647715 6.984994 2.990157 9.638248 6.683350 47 H 6.642694 7.932483 3.470411 10.546362 7.752713 48 H 6.086790 6.954804 4.179245 11.326961 6.993730 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901004 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969526 2.522589 1.504339 2.481252 17 C 7.214485 4.789555 4.817746 3.915583 4.672557 18 C 6.680888 4.387784 4.270167 3.670775 4.346705 19 C 10.393948 8.972061 8.928115 8.919971 9.263381 20 C 7.399994 5.369003 5.282847 4.933550 5.478300 21 C 8.386615 6.411870 6.528368 6.146311 6.769077 22 C 9.268711 7.491997 7.594966 7.344612 7.885200 23 C 9.275062 7.683406 7.629075 7.543387 7.934274 24 C 8.392744 6.839698 6.597973 6.599051 6.872932 25 C 7.414288 5.641196 5.342752 5.237076 5.562503 26 C 3.319163 2.518453 1.525002 2.538019 2.997949 27 C 3.751908 3.587975 2.534604 3.622778 3.664328 28 C 4.416136 4.729767 3.809702 4.770121 4.655324 29 C 4.715270 5.090069 4.354538 5.125933 5.093480 30 C 4.372315 4.400176 3.851719 4.424445 4.634197 31 C 3.676385 3.114031 2.564716 3.127938 3.614973 32 H 3.132196 4.460723 5.220261 6.637591 7.643310 33 H 1.081055 2.858750 3.601245 4.874322 5.925283 34 H 4.413561 2.665744 1.923670 2.470586 3.066011 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131659 5.747478 5.877039 4.951741 5.671680 37 H 8.625511 6.564889 6.820700 6.312894 7.046800 38 H 10.103825 8.352754 8.556520 8.275332 8.863586 39 H 8.645594 7.296873 6.939115 7.074751 7.214811 40 H 6.868855 5.155135 4.627110 4.613644 4.791230 41 H 4.046720 3.828658 2.726203 3.862673 3.817610 42 H 5.547965 6.138368 5.438428 6.176509 6.056795 43 H 5.013802 5.081043 4.701132 5.099704 5.346587 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178950 46 H 6.091054 4.227280 2.788534 2.170420 1.092464 47 H 6.849702 4.710597 3.515007 2.171285 1.092981 48 H 5.882897 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327708 5.206822 4.270279 1.429010 2.800917 24 C 5.545463 4.944574 3.764667 2.452433 2.425319 25 C 4.161917 3.764109 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756189 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546681 30 C 5.875430 8.224401 7.967952 12.731051 9.097489 31 C 4.534315 6.862765 6.616150 11.491817 7.770046 32 H 6.777148 7.955816 7.073291 8.927410 7.172795 33 H 5.731591 7.623507 7.225560 11.306801 8.092717 34 H 2.423632 4.173432 3.158320 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829014 2.741457 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187452 5.883540 4.634031 2.675956 3.408612 40 H 3.784443 4.035256 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753094 6.897771 42 H 7.643366 10.059191 9.629702 13.924448 10.616715 43 H 6.521784 8.787392 8.671919 13.627368 9.876297 44 H 3.380023 5.139820 5.009009 9.885451 6.130858 45 H 2.556541 3.927152 3.540185 8.132905 4.485792 46 H 2.766994 4.796207 4.187644 8.573817 5.083992 47 H 2.690436 4.482117 4.395358 9.435812 5.582032 48 H 3.436360 5.706862 5.403215 10.241550 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036470 9.077446 9.031274 7.922572 6.712397 27 C 8.698272 9.605496 9.359303 8.137013 7.052982 28 C 10.081524 10.988723 10.717731 9.473261 8.413854 29 C 10.846822 11.853699 11.708772 10.518612 9.377772 30 C 10.332345 11.439374 11.457456 10.361849 9.131781 31 C 8.978978 10.110005 10.189889 9.146956 7.885057 32 H 7.948454 8.400367 8.132941 7.369576 6.859090 33 H 9.105670 10.072780 10.137530 9.239078 8.180532 34 H 5.103334 5.998936 5.846433 4.729979 3.535832 35 H 6.804414 8.074364 8.403206 7.546283 6.171290 36 H 2.932194 4.252799 5.275703 5.288972 4.291938 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247785 9.040379 8.663090 7.389034 6.406327 42 H 11.923892 12.919667 12.745668 11.534802 10.415955 43 H 11.065109 12.224335 12.325167 11.275115 10.012331 44 H 7.095342 8.254079 8.567405 7.791203 6.554832 45 H 5.426131 6.526797 6.825765 6.107359 4.917498 46 H 6.440752 7.428330 7.307559 6.150630 4.920063 47 H 6.779493 7.936264 8.091759 7.127045 5.814698 48 H 7.831981 8.935014 8.935033 7.822227 6.540012 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627971 5.616669 6.436677 7.198434 7.207981 33 H 3.174171 3.707454 4.121329 4.109446 3.623709 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600774 10.033371 9.220645 37 H 8.340742 9.143962 10.514580 11.166451 10.527486 38 H 10.055764 10.629479 12.015072 12.850781 12.390346 39 H 8.144751 8.174168 9.455707 10.593239 10.578473 40 H 5.893512 6.117443 7.455317 8.467919 8.313855 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996891 4.937645 4.995529 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324187 3.653435 4.731990 5.436514 5.219839 47 H 4.007345 4.726429 5.637063 5.957006 5.402466 48 H 2.666408 3.192195 3.926364 4.232195 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472042 0.000000 33 H 3.117169 4.163172 0.000000 34 H 4.434974 5.040323 4.990453 0.000000 35 H 2.835357 7.123707 4.775676 3.474753 0.000000 36 H 7.860922 8.760492 8.544682 5.216189 5.207827 37 H 9.150399 8.403801 9.278460 5.631675 6.818143 38 H 11.044746 9.155407 10.910897 7.022416 8.942668 39 H 9.441236 7.423575 9.517845 5.019221 8.084088 40 H 7.126866 6.494809 7.597407 2.752253 5.630490 41 H 3.369651 5.280825 4.269640 3.172574 4.523807 42 H 3.390748 7.979687 4.876530 6.933496 6.066636 43 H 2.136503 7.996105 4.120421 6.556915 4.579107 44 H 2.813042 5.156232 2.674041 3.644859 2.556623 45 H 4.109389 4.602900 3.785351 2.558478 3.022906 46 H 4.246922 7.426669 6.270256 2.646014 3.063027 47 H 4.426128 8.601577 6.839901 3.874279 2.512201 48 H 3.062287 7.887488 5.749384 3.741838 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312231 0.000000 38 H 4.712222 2.456521 0.000000 39 H 6.302907 4.960175 4.306913 0.000000 40 H 4.764140 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804194 10.086088 7.324581 5.426027 42 H 11.096123 12.249502 13.922130 11.567819 9.485760 43 H 9.734635 11.177289 13.144218 11.543754 9.235810 44 H 6.030730 7.107283 9.061362 8.306327 6.113527 45 H 4.832536 5.528681 7.345077 6.678591 4.606682 46 H 5.807127 6.876375 8.453260 6.377320 4.041504 47 H 5.372226 6.965038 8.864991 7.545713 5.158371 48 H 6.703007 8.111958 9.924058 8.087235 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538488 0.000000 45 H 4.566542 7.201887 6.089709 1.771813 0.000000 46 H 3.494521 6.390637 6.054388 4.766712 4.410452 47 H 4.896113 6.870053 5.981434 4.905119 4.824665 48 H 3.557314 5.128276 4.538818 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693262399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000013 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2369 1276. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000023 0.000000707 0.000000332 2 9 0.000000343 0.000001090 0.000000672 3 9 -0.000000425 0.000000344 -0.000000117 4 8 -0.000000125 -0.000000072 -0.000000037 5 7 0.000000654 -0.000000258 0.000000503 6 7 0.000000673 -0.000000523 0.000000061 7 7 0.000001228 -0.000000492 0.000000516 8 7 -0.000000166 0.000000062 -0.000000119 9 7 -0.000000416 -0.000002045 -0.000001146 10 6 0.000000944 -0.000000713 0.000000202 11 6 0.000000850 -0.000000222 0.000000449 12 6 0.000000518 0.000000251 0.000000386 13 6 0.000000002 0.000000306 0.000000162 14 6 -0.000000174 0.000000665 0.000000171 15 6 -0.000000658 0.000000819 -0.000000039 16 6 -0.000000145 0.000000444 0.000000155 17 6 -0.000000071 0.000000260 0.000000116 18 6 -0.000000144 -0.000000032 -0.000000152 19 6 -0.000000376 -0.000001709 -0.000000968 20 6 -0.000000184 -0.000000491 -0.000000338 21 6 -0.000000067 -0.000000656 -0.000000273 22 6 -0.000000130 -0.000001051 -0.000000500 23 6 -0.000000262 -0.000001319 -0.000000752 24 6 -0.000000430 -0.000001136 -0.000000753 25 6 -0.000000396 -0.000000708 -0.000000586 26 6 -0.000000040 0.000000544 0.000000177 27 6 -0.000000212 0.000000345 0.000000025 28 6 -0.000000264 0.000000545 0.000000072 29 6 -0.000000110 0.000000902 0.000000329 30 6 0.000000077 0.000001093 0.000000550 31 6 0.000000117 0.000000903 0.000000467 32 1 0.000000991 -0.000001128 0.000000110 33 1 0.000000875 0.000000226 0.000000575 34 1 -0.000000171 -0.000000117 -0.000000179 35 1 -0.000000022 0.000000934 0.000000384 36 1 0.000000009 0.000000278 0.000000115 37 1 0.000000128 -0.000000483 -0.000000128 38 1 0.000000008 -0.000001184 -0.000000499 39 1 -0.000000608 -0.000001315 -0.000000952 40 1 -0.000000503 -0.000000601 -0.000000560 41 1 -0.000000335 0.000000060 -0.000000175 42 1 -0.000000147 0.000001050 0.000000361 43 1 0.000000205 0.000001389 0.000000722 44 1 0.000000641 0.000000457 0.000000598 45 1 0.000000529 0.000000036 0.000000310 46 1 -0.000000781 0.000000534 -0.000000236 47 1 -0.000000774 0.000001034 -0.000000023 48 1 -0.000000678 0.000000981 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002045 RMS 0.000000605 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 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= 2.64D-11 DEPred=-6.27D-12 R=-4.20D+00 Trust test=-4.20D+00 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 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 -1 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.34393502D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235425D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11911 -0.00000 0.00000 -0.00000 -0.00000 2.11911 A80 2.08132 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08307 -0.00000 0.00000 -0.00000 -0.00000 2.08307 A82 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 A83 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14198 -0.00000 0.00000 -0.00000 -0.00000 3.14198 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11675 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11245 0.00000 0.00000 -0.00000 -0.00000 -3.11245 D5 1.28153 0.00000 0.00000 -0.00000 -0.00000 1.28153 D6 -0.82131 -0.00000 0.00000 -0.00000 -0.00000 -0.82131 D7 -2.92051 0.00000 0.00000 -0.00000 -0.00000 -2.92051 D8 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11642 0.00000 0.00000 -0.00000 -0.00000 3.11642 D10 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D11 -3.13235 -0.00000 0.00000 -0.00000 -0.00000 -3.13235 D12 -3.11433 -0.00000 0.00000 0.00000 0.00000 -3.11433 D13 0.03879 0.00000 0.00000 0.00000 0.00000 0.03879 D14 -1.55500 -0.00000 0.00000 -0.00001 -0.00001 -1.55501 D15 2.58201 -0.00000 0.00000 -0.00001 -0.00001 2.58200 D16 0.54352 -0.00000 0.00000 -0.00001 -0.00001 0.54351 D17 1.55413 -0.00000 0.00000 -0.00001 -0.00001 1.55411 D18 -0.59205 -0.00000 0.00000 -0.00001 -0.00001 -0.59207 D19 -2.63055 -0.00000 0.00000 -0.00001 -0.00001 -2.63056 D20 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D25 3.13150 0.00000 0.00000 -0.00000 -0.00000 3.13150 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12396 D28 0.01391 0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14158 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0.00000 0.00000 0.00000 0.01324 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.775022D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979386 6.699118 2 9 0 -1.993587 10.817063 2.790059 3 9 0 2.391072 9.345639 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110960 11.214344 5.090830 6 7 0 2.125212 10.941048 5.939623 7 7 0 2.681800 12.650504 4.565857 8 7 0 -0.489285 7.380114 6.492279 9 7 0 3.766241 4.199940 11.972470 10 6 0 3.039719 11.827058 5.584922 11 6 0 1.460334 12.231167 4.281558 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277651 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681995 11.262305 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110552 6.363032 10.063671 22 6 0 0.820047 5.787206 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265950 5.345822 9.012366 25 6 0 1.325537 5.921054 8.171990 26 6 0 0.071671 9.646019 2.730611 27 6 0 1.188203 9.284994 1.974452 28 6 0 1.302793 9.709722 0.659448 29 6 0 0.338849 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883995 6.085717 33 1 0 0.802745 12.631564 3.522651 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979286 4.143888 36 1 0 -2.733835 7.069993 8.960795 37 1 0 -1.020648 6.776445 10.485649 38 1 0 0.630872 5.739956 11.979858 39 1 0 3.190929 4.948814 8.607959 40 1 0 1.514055 5.969916 7.105433 41 1 0 1.960916 8.672303 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566286 11.471870 0.357105 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489829 6.497034 3.635493 47 1 0 -2.264918 6.519245 3.637494 48 1 0 -1.371370 7.427252 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927242 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795711 0.000000 5 N 5.446912 3.884533 5.610138 2.852276 0.000000 6 N 5.938295 5.186486 6.196151 3.086756 1.350499 7 N 7.632945 5.326746 5.677700 4.515292 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349247 12.699551 13.141905 9.011520 10.178868 10 C 7.218611 5.845128 6.183616 4.073984 2.083185 11 C 6.596212 4.019183 5.280449 3.826615 1.345701 12 C 4.088699 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848501 15 C 3.715551 3.808705 5.597530 2.963482 5.059244 16 C 1.737249 4.233738 7.162075 2.932752 4.268475 17 C 1.714648 6.346261 9.526209 4.977269 5.927365 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242483 7.976887 9.179127 20 C 3.982879 7.642662 9.472171 4.749097 6.060088 21 C 4.699297 8.734394 10.829250 6.071742 7.053827 22 C 6.073851 9.959736 11.624699 6.958691 7.964597 23 C 6.764699 10.225749 11.204477 6.763508 8.011892 24 C 6.297188 9.316397 9.899009 5.607050 7.152063 25 C 4.981853 7.997042 8.962584 4.469169 6.128500 26 C 5.267918 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611307 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920110 6.824063 4.796505 3.125377 33 H 6.777328 3.413002 5.101442 4.320113 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746160 11.360711 6.574324 7.303614 38 H 6.770153 10.822071 12.673485 7.979725 8.812385 39 H 7.122453 9.755179 9.735939 5.795224 7.480196 40 H 4.926382 7.377048 7.952750 3.622188 5.632508 41 H 6.561040 4.513746 2.589579 2.251080 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150927 2.316398 6.159082 3.361913 2.072229 45 H 3.497180 3.845946 6.772780 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463572 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452109 6.445456 0.000000 9 N 9.194061 11.289197 7.632529 0.000000 10 C 1.321798 1.358184 5.749128 9.975045 0.000000 11 C 2.203554 1.322366 5.676356 11.356405 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298086 4.422531 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733514 15 C 5.743590 6.945539 3.172206 10.364954 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038065 8.044177 2.306733 7.760541 7.353777 18 C 5.252272 7.378216 1.378668 6.862484 6.559763 19 C 8.260711 10.412933 6.486681 1.163207 9.126227 20 C 5.642871 7.882507 2.462903 5.393135 6.868942 21 C 6.554742 8.806560 3.732658 4.832391 7.735565 22 C 7.280034 9.531830 4.877856 3.510297 8.354278 23 C 7.206583 9.422234 5.089873 2.592218 8.190273 24 C 6.384991 8.561703 4.252117 3.510859 7.372415 25 C 5.551872 7.754299 2.871213 4.833520 6.671748 26 C 4.023915 4.382675 4.427092 11.345554 4.659757 27 C 4.398076 4.502541 5.182016 11.509318 4.788078 28 C 5.483865 5.080343 6.531503 12.822274 5.635629 29 C 6.176471 5.530729 7.208145 13.915481 6.306679 30 C 5.916762 5.429109 6.690577 13.790394 6.209232 31 C 4.909447 4.874155 5.366030 12.572103 5.435022 32 H 2.101052 2.151162 6.370070 9.682554 1.081941 33 H 3.232416 2.149299 6.169745 12.299350 3.147101 34 H 3.261639 5.056509 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908175 8.932340 3.350784 7.717407 8.207320 37 H 6.921467 9.124507 4.073545 5.635895 8.124801 38 H 8.109800 10.340668 5.835957 3.493170 9.151533 39 H 6.645497 8.712854 4.891962 3.494528 7.514775 40 H 5.142449 7.241778 2.525467 5.647407 6.240650 41 H 4.189414 4.576451 4.923846 10.699614 4.596015 42 H 7.124382 6.257630 8.281162 14.916465 7.132408 43 H 6.713676 6.094999 7.452702 14.704881 6.976498 44 H 3.262706 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752448 46 H 5.647718 6.984985 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470413 10.546368 7.752711 48 H 6.086796 6.954802 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900999 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789562 4.817748 3.915583 4.672554 18 C 6.680886 4.387788 4.270168 3.670775 4.346705 19 C 10.393929 8.972060 8.928114 8.919972 9.263386 20 C 7.399987 5.369005 5.282848 4.933551 5.478302 21 C 8.386627 6.411886 6.528377 6.146314 6.769076 22 C 9.268717 7.492010 7.594973 7.344614 7.885200 23 C 9.275046 7.683406 7.629075 7.543388 7.934278 24 C 8.392707 6.839685 6.597965 6.599050 6.872940 25 C 7.414254 5.641181 5.342742 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751897 3.587976 2.534604 3.622778 3.664327 28 C 4.416128 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676390 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874321 5.925275 34 H 4.413546 2.665743 1.923669 2.470586 3.066013 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747487 5.877041 4.951741 5.671676 37 H 8.625544 6.564918 6.820716 6.312899 7.046796 38 H 10.103844 8.352774 8.556531 8.275335 8.863584 39 H 8.645540 7.296850 6.939100 7.074749 7.214821 40 H 6.868801 5.155107 4.627091 4.613641 4.791242 41 H 4.046703 3.828658 2.726203 3.862672 3.817610 42 H 5.547964 6.138367 5.438428 6.176510 6.056794 43 H 5.013811 5.081043 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732847 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764667 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907454 9.546682 30 C 5.875430 8.224403 7.967953 12.731050 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955806 7.073275 8.927372 7.172772 33 H 5.731593 7.623520 7.225563 11.306786 8.092713 34 H 2.423631 4.173432 3.158319 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940728 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888079 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616715 43 H 6.521785 8.787394 8.671920 13.627367 9.876298 44 H 3.380031 5.139834 5.009018 9.885453 6.130865 45 H 2.556541 3.927158 3.540190 8.132906 4.485796 46 H 2.766994 4.796204 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435817 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036478 9.077453 9.031273 7.922563 6.712388 27 C 8.698280 9.605502 9.359302 8.137004 7.052973 28 C 10.081531 10.988729 10.717730 9.473253 8.413846 29 C 10.846829 11.853706 11.708772 10.518604 9.377764 30 C 10.332353 11.439381 11.457456 10.361841 9.131773 31 C 8.978987 10.110012 10.189889 9.146948 7.885049 32 H 7.948451 8.400357 8.132907 7.369520 6.859038 33 H 9.105687 10.072791 10.137518 9.239046 8.180502 34 H 5.103341 5.998941 5.846432 4.729970 3.535821 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932191 4.252797 5.275705 5.288976 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663089 7.389025 6.406318 42 H 11.923899 12.919674 12.745668 11.534794 10.415947 43 H 11.065117 12.224342 12.325167 11.275108 10.012324 44 H 7.095363 8.254095 8.567408 7.791193 6.554822 45 H 5.426150 6.526812 6.825768 6.107348 4.917485 46 H 6.440751 7.428331 7.307564 6.150640 4.920072 47 H 6.779487 7.936261 8.091763 7.127057 5.814710 48 H 7.831981 8.935015 8.935037 7.822234 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627983 5.616685 6.436699 7.198456 7.208000 33 H 3.174157 3.707429 4.121303 4.109429 3.623703 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220648 37 H 8.340757 9.143976 10.514595 11.166466 10.527501 38 H 10.055776 10.629490 12.015082 12.850792 12.390357 39 H 8.144736 8.174153 9.455692 10.593224 10.578460 40 H 5.893495 6.117424 7.455300 8.467903 8.313840 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995525 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653433 4.731987 5.436512 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163172 0.000000 34 H 4.434974 5.040314 4.990437 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760482 8.544699 5.216189 5.207827 37 H 9.150414 8.403818 9.278497 5.631688 6.818149 38 H 11.044757 9.155411 10.910919 7.022425 8.942672 39 H 9.441223 7.423499 9.517795 5.019207 8.084084 40 H 7.126851 6.494738 7.597358 2.752230 5.630486 41 H 3.369651 5.280838 4.269611 3.172575 4.523807 42 H 3.390748 7.979712 4.876514 6.933496 6.066637 43 H 2.136503 7.996124 4.120423 6.556915 4.579108 44 H 2.813039 5.156231 2.674049 3.644859 2.556626 45 H 4.109387 4.602896 3.785355 2.558479 3.022901 46 H 4.246920 7.426668 6.270242 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749375 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312220 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302913 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804207 10.086098 7.324564 5.426008 42 H 11.096124 12.249517 13.922141 11.567805 9.485745 43 H 9.734638 11.177305 13.144229 11.543741 9.235796 44 H 6.030744 7.107317 9.061386 8.306308 6.113505 45 H 4.832543 5.528713 7.345100 6.678571 4.606655 46 H 5.807123 6.876371 8.453258 6.377334 4.041521 47 H 5.372219 6.965026 8.864983 7.545730 5.158391 48 H 6.703003 8.111956 9.924057 8.087244 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390634 6.054385 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824662 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695052382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000012 -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 3.66D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1282 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2799 368. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000048 0.000000722 0.000000300 2 9 0.000000287 0.000001106 0.000000665 3 9 -0.000000452 0.000000355 -0.000000109 4 8 -0.000000156 -0.000000023 -0.000000175 5 7 0.000000734 -0.000000151 0.000000280 6 7 0.000000764 -0.000000607 0.000000258 7 7 0.000000974 -0.000000543 0.000000399 8 7 -0.000000240 0.000000062 -0.000000081 9 7 -0.000000468 -0.000002021 -0.000001189 10 6 0.000000944 -0.000000777 0.000000191 11 6 0.000000900 -0.000000017 0.000000520 12 6 0.000000476 0.000000146 0.000000368 13 6 0.000000051 0.000000338 0.000000156 14 6 -0.000000197 0.000000649 0.000000180 15 6 -0.000000614 0.000000804 -0.000000018 16 6 -0.000000053 0.000000425 0.000000092 17 6 -0.000000013 0.000000272 0.000000095 18 6 -0.000000126 -0.000000063 -0.000000089 19 6 -0.000000132 -0.000001858 -0.000000760 20 6 -0.000000189 -0.000000487 -0.000000277 21 6 -0.000000049 -0.000000619 -0.000000396 22 6 -0.000000198 -0.000000995 -0.000000492 23 6 -0.000000418 -0.000001237 -0.000000805 24 6 -0.000000458 -0.000001124 -0.000000929 25 6 -0.000000445 -0.000000729 -0.000000551 26 6 -0.000000006 0.000000526 0.000000256 27 6 -0.000000211 0.000000350 0.000000020 28 6 -0.000000243 0.000000524 0.000000100 29 6 -0.000000114 0.000000918 0.000000332 30 6 0.000000096 0.000001095 0.000000502 31 6 0.000000138 0.000000904 0.000000479 32 1 0.000001015 -0.000001132 0.000000115 33 1 0.000000915 0.000000182 0.000000655 34 1 -0.000000168 -0.000000155 -0.000000142 35 1 -0.000000046 0.000000929 0.000000386 36 1 0.000000041 0.000000265 0.000000133 37 1 0.000000140 -0.000000448 -0.000000127 38 1 0.000000041 -0.000001174 -0.000000474 39 1 -0.000000596 -0.000001359 -0.000000935 40 1 -0.000000523 -0.000000618 -0.000000571 41 1 -0.000000318 0.000000051 -0.000000172 42 1 -0.000000146 0.000001042 0.000000373 43 1 0.000000199 0.000001384 0.000000731 44 1 0.000000640 0.000000461 0.000000568 45 1 0.000000528 0.000000059 0.000000366 46 1 -0.000000793 0.000000537 -0.000000243 47 1 -0.000000788 0.000001031 -0.000000017 48 1 -0.000000677 0.000000998 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002021 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000035 Search for a local minimum. Step number 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= -1.59D-11 DEPred=-5.78D-12 R= 2.76D+00 Trust test= 2.76D+00 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 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 -1 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-2.37353992D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-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 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 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 0.000138 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.010735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979389 6.699118 2 9 0 -1.993586 10.817057 2.790058 3 9 0 2.391082 9.345649 -0.041698 4 8 0 1.083796 8.428310 4.480285 5 7 0 1.110952 11.214349 5.090829 6 7 0 2.125216 10.941051 5.939607 7 7 0 2.681773 12.650531 4.565858 8 7 0 -0.489283 7.380107 6.492276 9 7 0 3.766233 4.199925 11.972469 10 6 0 3.039711 11.827074 5.584908 11 6 0 1.460307 12.231187 4.281568 12 6 0 -0.109733 10.439015 5.114067 13 6 0 -0.053226 9.196318 4.182439 14 6 0 -1.352498 8.344417 4.379583 15 6 0 -1.369603 7.119273 3.455852 16 6 0 -1.475248 7.895610 5.810156 17 6 0 -2.183636 7.277656 8.054228 18 6 0 -0.864002 7.030441 7.772137 19 6 0 2.981161 4.681982 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110535 6.363065 10.063675 22 6 0 0.820062 5.787237 10.912892 23 6 0 2.016352 5.273841 10.389998 24 6 0 2.265930 5.345779 9.012361 25 6 0 1.325519 5.921014 8.171985 26 6 0 0.071675 9.646019 2.730613 27 6 0 1.188210 9.284998 1.974456 28 6 0 1.302801 9.709728 0.659453 29 6 0 0.338856 10.493384 0.044095 30 6 0 -0.779688 10.860659 0.785681 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997087 11.884013 6.085693 33 1 0 0.802706 12.631588 3.522674 34 1 0 0.898810 7.980882 5.329979 35 1 0 -2.210899 8.979278 4.143883 36 1 0 -2.733830 7.070001 8.960797 37 1 0 -1.020616 6.776510 10.485655 38 1 0 0.630900 5.740013 11.979866 39 1 0 3.190895 4.948741 8.607951 40 1 0 1.514024 5.969850 7.105424 41 1 0 1.960924 8.672309 2.421531 42 1 0 0.461936 10.806432 -0.986569 43 1 0 -1.566283 11.471868 0.357106 44 1 0 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6.346256 9.526209 4.977267 5.927360 18 C 2.543235 6.358894 8.775636 4.072376 5.347424 19 C 8.188894 11.583014 12.242485 7.976889 9.179140 20 C 3.982879 7.642660 9.472171 4.749097 6.060093 21 C 4.699298 8.734382 10.829241 6.071730 7.053806 22 C 6.073852 9.959726 11.624691 6.958682 7.964583 23 C 6.764698 10.225749 11.204478 6.763509 8.011903 24 C 6.297186 9.316406 9.899020 5.607063 7.152098 25 C 4.981851 7.997052 8.962596 4.469185 6.128536 26 C 5.267916 2.374904 3.627062 2.359779 3.018340 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035932 4.683779 29 C 7.843983 3.617370 2.352932 4.949672 5.156108 30 C 6.931673 2.343710 3.610207 4.799895 4.715285 31 C 5.611304 1.354449 4.068829 3.688062 3.682867 32 H 8.006221 6.920099 6.824036 4.796507 3.125377 33 H 6.777307 3.412990 5.101479 4.320136 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249232 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257163 10.606046 6.041049 6.850885 37 H 4.423488 8.746137 11.360692 6.574304 7.303571 38 H 6.770154 10.822055 12.673471 7.979710 8.812357 39 H 7.122450 9.755196 9.735960 5.795247 7.480250 40 H 4.926378 7.377068 7.952773 3.622220 5.632569 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994052 6.125552 43 H 7.374025 2.555508 4.510054 5.769469 5.444450 44 H 4.150909 2.316400 6.159086 3.361913 2.072228 45 H 3.497173 3.845950 6.772778 2.721316 2.044502 46 H 4.208566 4.651744 5.471377 2.630548 5.189757 47 H 3.463582 4.388965 6.572920 3.945718 5.962609 48 H 4.611342 3.467619 4.882064 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452120 6.445468 0.000000 9 N 9.194082 11.289229 7.632528 0.000000 10 C 1.321798 1.358184 5.749142 9.975078 0.000000 11 C 2.203554 1.322366 5.676364 11.356427 2.087228 12 C 2.434862 3.603310 3.376454 10.049231 3.473816 13 C 3.298082 4.422535 2.970542 10.011832 4.295818 14 C 4.612015 5.903615 2.477601 10.051375 5.733516 15 C 5.743587 6.945544 3.172203 10.364949 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038070 8.044173 2.306734 7.760540 7.353781 18 C 5.252281 7.378222 1.378668 6.862484 6.559773 19 C 8.260731 10.412963 6.486681 1.163207 9.126258 20 C 5.642883 7.882520 2.462903 5.393134 6.868959 21 C 6.554729 8.806543 3.732654 4.832391 7.735554 22 C 7.280026 9.531821 4.877854 3.510297 8.354273 23 C 7.206601 9.422258 5.089872 2.592218 8.190300 24 C 6.385036 8.561759 4.252119 3.510859 7.372472 25 C 5.551917 7.754352 2.871216 4.833520 6.671803 26 C 4.023902 4.382674 4.427092 11.345555 4.659747 27 C 4.398058 4.502545 5.182016 11.509320 4.788065 28 C 5.483845 5.080344 6.531503 12.822276 5.635612 29 C 6.176452 5.530722 7.208145 13.915483 6.306660 30 C 5.916746 5.429097 6.690576 13.790396 6.209215 31 C 4.909435 4.874146 5.366030 12.572105 5.435009 32 H 2.101052 2.151162 6.370087 9.682595 1.081941 33 H 3.232416 2.149299 6.169751 12.299369 3.147101 34 H 3.261643 5.056527 1.907529 8.163359 4.409267 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908180 8.932333 3.350784 7.717404 8.207323 37 H 6.921431 9.124462 4.073539 5.635896 8.124763 38 H 8.109778 10.340641 5.835954 3.493171 9.151512 39 H 6.645562 8.712938 4.891965 3.494528 7.514858 40 H 5.142521 7.241860 2.525473 5.647407 6.240734 41 H 4.189396 4.576463 4.923847 10.699616 4.596006 42 H 7.124363 6.257622 8.281162 14.916467 7.132387 43 H 6.713662 6.094984 7.452701 14.704882 6.976480 44 H 3.262708 3.955245 4.086050 10.978986 4.118073 45 H 2.525014 4.187243 2.767007 9.223773 3.752451 46 H 5.647714 6.984995 2.990156 9.638248 6.683350 47 H 6.642693 7.932484 3.470410 10.546362 7.752713 48 H 6.086788 6.954805 4.179245 11.326961 6.993730 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392792 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901005 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969525 2.522588 1.504339 2.481252 17 C 7.214482 4.789552 4.817745 3.915583 4.672558 18 C 6.680886 4.387782 4.270166 3.670775 4.346705 19 C 10.393948 8.972061 8.928115 8.919971 9.263382 20 C 7.399993 5.369001 5.282846 4.933550 5.478300 21 C 8.386606 6.411863 6.528364 6.146310 6.769079 22 C 9.268703 7.491991 7.594963 7.344611 7.885201 23 C 9.275062 7.683405 7.629074 7.543387 7.934274 24 C 8.392751 6.839702 6.597976 6.599052 6.872931 25 C 7.414296 5.641200 5.342755 5.237076 5.562501 26 C 3.319165 2.518453 1.525002 2.538019 2.997949 27 C 3.751911 3.587975 2.534604 3.622778 3.664329 28 C 4.416139 4.729767 3.809702 4.770121 4.655325 29 C 4.715272 5.090069 4.354538 5.125933 5.093481 30 C 4.372316 4.400176 3.851719 4.424445 4.634197 31 C 3.676386 3.114031 2.564716 3.127938 3.614974 32 H 3.132195 4.460723 5.220260 6.637591 7.643309 33 H 1.081055 2.858750 3.601248 4.874324 5.925286 34 H 4.413563 2.665744 1.923670 2.470586 3.066010 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131655 5.747476 5.877038 4.951741 5.671681 37 H 8.625496 6.564877 6.820693 6.312892 7.046802 38 H 10.103813 8.352745 8.556515 8.275330 8.863588 39 H 8.645608 7.296881 6.939120 7.074753 7.214809 40 H 6.868871 5.155146 4.627117 4.613646 4.791227 41 H 4.046723 3.828657 2.726203 3.862673 3.817611 42 H 5.547967 6.138368 5.438428 6.176510 6.056796 43 H 5.013803 5.081043 4.701132 5.099703 5.346587 44 H 2.717326 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178950 46 H 6.091056 4.227280 2.788534 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882899 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597312 2.535712 1.469441 4.229928 0.000000 21 C 4.722664 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452352 2.424894 23 C 6.327708 5.206822 4.270279 1.429011 2.800917 24 C 5.545463 4.944573 3.764667 2.452433 2.425319 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290604 6.763101 27 C 4.872063 7.236187 6.550397 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546681 30 C 5.875430 8.224400 7.967951 12.731051 9.097488 31 C 4.534315 6.862764 6.616149 11.491817 7.770045 32 H 6.777148 7.955815 7.073291 8.927410 7.172794 33 H 5.731591 7.623504 7.225559 11.306802 8.092715 34 H 2.423632 4.173432 3.158319 7.100100 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829013 2.741459 2.729870 4.583061 2.163391 38 H 6.866424 5.069180 4.648109 2.675454 3.408064 39 H 6.187453 5.883539 4.634031 2.675956 3.408612 40 H 3.784444 4.035254 2.687819 4.592467 2.152602 41 H 4.888079 7.130898 6.269364 9.753095 6.897771 42 H 7.643366 10.059191 9.629702 13.924449 10.616715 43 H 6.521784 8.787391 8.671918 13.627368 9.876296 44 H 3.380023 5.139818 5.009007 9.885450 6.130856 45 H 2.556540 3.927149 3.540183 8.132904 4.485791 46 H 2.766994 4.796208 4.187644 8.573817 5.083993 47 H 2.690436 4.482119 4.395359 9.435812 5.582033 48 H 3.436360 5.706863 5.403216 10.241550 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036466 9.077443 9.031273 7.922574 6.712400 27 C 8.698269 9.605493 9.359303 8.137016 7.052985 28 C 10.081521 10.988720 10.717731 9.473264 8.413857 29 C 10.846818 11.853697 11.708772 10.518614 9.377775 30 C 10.332342 11.439371 11.457456 10.361851 9.131784 31 C 8.978974 10.110002 10.189889 9.146958 7.885060 32 H 7.948444 8.400358 8.132942 7.369586 6.859099 33 H 9.105662 10.072773 10.137530 9.239085 8.180539 34 H 5.103331 5.998933 5.846432 4.729981 3.535836 35 H 6.804413 8.074362 8.403206 7.546283 6.171291 36 H 2.932196 4.252799 5.275702 5.288970 4.291936 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875421 3.411257 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247782 9.040377 8.663090 7.389037 6.406331 42 H 11.923888 12.919665 12.745668 11.534805 10.415958 43 H 11.065105 12.224332 12.325167 11.275117 10.012334 44 H 7.095335 8.254073 8.567404 7.791206 6.554836 45 H 5.426123 6.526791 6.825764 6.107363 4.917503 46 H 6.440754 7.428332 7.307559 6.150628 4.920060 47 H 6.779496 7.936267 8.091759 7.127043 5.814696 48 H 7.831982 8.935015 8.935033 7.822226 6.540011 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627970 5.616666 6.436674 7.198431 7.207979 33 H 3.174176 3.707460 4.121335 4.109451 3.623712 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600774 10.033371 9.220645 37 H 8.340735 9.143956 10.514575 11.166445 10.527479 38 H 10.055760 10.629475 12.015067 12.850777 12.390341 39 H 8.144756 8.174174 9.455713 10.593244 10.578478 40 H 5.893519 6.117450 7.455323 8.467925 8.313861 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995529 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324187 3.653436 4.731991 5.436515 5.219839 47 H 4.007345 4.726430 5.637063 5.957006 5.402466 48 H 2.666408 3.192195 3.926365 4.232196 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472040 0.000000 33 H 3.117172 4.163172 0.000000 34 H 4.434974 5.040323 4.990456 0.000000 35 H 2.835357 7.123707 4.775676 3.474753 0.000000 36 H 7.860921 8.760490 8.544678 5.216188 5.207827 37 H 9.150392 8.403785 9.278445 5.631670 6.818140 38 H 11.044741 9.155394 10.910885 7.022412 8.942667 39 H 9.441241 7.423593 9.517858 5.019226 8.084090 40 H 7.126872 6.494827 7.597422 2.752262 5.630492 41 H 3.369651 5.280822 4.269646 3.172574 4.523807 42 H 3.390748 7.979684 4.876535 6.933496 6.066636 43 H 2.136503 7.996103 4.120423 6.556915 4.579106 44 H 2.813042 5.156232 2.674039 3.644859 2.556623 45 H 4.109389 4.602900 3.785350 2.558478 3.022907 46 H 4.246923 7.426668 6.270260 2.646013 3.063027 47 H 4.426128 8.601576 6.839903 3.874279 2.512201 48 H 3.062288 7.887487 5.749388 3.741838 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312235 0.000000 38 H 4.712223 2.456521 0.000000 39 H 6.302905 4.960175 4.306913 0.000000 40 H 4.764138 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804188 10.086084 7.324587 5.426035 42 H 11.096122 12.249496 13.922126 11.567824 9.485766 43 H 9.734635 11.177283 13.144213 11.543758 9.235816 44 H 6.030727 7.107271 9.061353 8.306334 6.113536 45 H 4.832533 5.528668 7.345068 6.678599 4.606693 46 H 5.807128 6.876377 8.453262 6.377317 4.041500 47 H 5.372228 6.965043 8.864995 7.545709 5.158364 48 H 6.703008 8.111959 9.924059 8.087233 5.702665 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538488 0.000000 45 H 4.566542 7.201887 6.089709 1.771813 0.000000 46 H 3.494523 6.390638 6.054389 4.766711 4.410452 47 H 4.896114 6.870054 5.981434 4.905118 4.824665 48 H 3.557314 5.128277 4.538819 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693245909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000019 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 3.33D-15 for 2990. 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 3.33D-15 for 2990. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2257 201. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000033 0.000000712 0.000000317 2 9 0.000000350 0.000001088 0.000000667 3 9 -0.000000423 0.000000341 -0.000000117 4 8 -0.000000140 -0.000000066 -0.000000026 5 7 0.000000760 -0.000000134 0.000000477 6 7 0.000000643 -0.000000570 0.000000076 7 7 0.000001125 -0.000000447 0.000000411 8 7 -0.000000151 0.000000043 -0.000000065 9 7 -0.000000371 -0.000002075 -0.000001106 10 6 0.000000939 -0.000000781 0.000000279 11 6 0.000000804 -0.000000254 0.000000412 12 6 0.000000521 0.000000259 0.000000387 13 6 0.000000004 0.000000287 0.000000161 14 6 -0.000000167 0.000000654 0.000000155 15 6 -0.000000666 0.000000824 -0.000000042 16 6 -0.000000211 0.000000473 0.000000141 17 6 -0.000000028 0.000000260 0.000000104 18 6 -0.000000121 -0.000000044 -0.000000145 19 6 -0.000000531 -0.000001611 -0.000001107 20 6 -0.000000196 -0.000000478 -0.000000381 21 6 -0.000000028 -0.000000677 -0.000000246 22 6 -0.000000058 -0.000001083 -0.000000518 23 6 -0.000000236 -0.000001331 -0.000000747 24 6 -0.000000439 -0.000001144 -0.000000655 25 6 -0.000000383 -0.000000719 -0.000000550 26 6 -0.000000027 0.000000538 0.000000180 27 6 -0.000000220 0.000000344 0.000000038 28 6 -0.000000264 0.000000550 0.000000059 29 6 -0.000000103 0.000000895 0.000000327 30 6 0.000000064 0.000001098 0.000000563 31 6 0.000000113 0.000000905 0.000000463 32 1 0.000001031 -0.000001123 0.000000131 33 1 0.000000924 0.000000207 0.000000622 34 1 -0.000000163 -0.000000110 -0.000000190 35 1 -0.000000020 0.000000933 0.000000390 36 1 -0.000000011 0.000000275 0.000000124 37 1 0.000000112 -0.000000488 -0.000000122 38 1 0.000000001 -0.000001184 -0.000000525 39 1 -0.000000627 -0.000001301 -0.000000953 40 1 -0.000000495 -0.000000600 -0.000000565 41 1 -0.000000340 0.000000060 -0.000000174 42 1 -0.000000148 0.000001052 0.000000360 43 1 0.000000206 0.000001390 0.000000719 44 1 0.000000642 0.000000450 0.000000613 45 1 0.000000525 0.000000035 0.000000303 46 1 -0.000000779 0.000000534 -0.000000236 47 1 -0.000000772 0.000001033 -0.000000024 48 1 -0.000000678 0.000000977 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002075 RMS 0.000000605 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 0.000000033 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= -5.91D-12 DEPred=-1.01D-11 R= 5.85D-01 Trust test= 5.85D-01 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 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 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.20221600D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 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2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 -0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 0.00000 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-1.08101 0.00000 0.00000 -0.00000 -0.00000 -1.08101 D48 -0.01089 0.00000 0.00000 0.00000 0.00000 -0.01089 D49 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D50 2.07147 -0.00000 0.00000 0.00000 0.00000 2.07147 D51 -1.05710 -0.00000 0.00000 0.00000 0.00000 -1.05710 D52 -2.10969 0.00000 0.00000 0.00000 0.00000 -2.10969 D53 1.04493 0.00000 0.00000 0.00000 0.00000 1.04493 D54 1.00833 0.00000 0.00000 -0.00000 -0.00000 1.00833 D55 3.10322 0.00000 0.00000 -0.00000 -0.00000 3.10322 D56 -1.09004 0.00000 0.00000 -0.00000 -0.00000 -1.09004 D57 -1.13136 -0.00000 0.00000 -0.00000 -0.00000 -1.13136 D58 0.96352 -0.00000 0.00000 -0.00000 -0.00000 0.96352 D59 3.05346 -0.00000 0.00000 -0.00000 -0.00000 3.05346 D60 3.08729 0.00000 0.00000 -0.00000 -0.00000 3.08729 D61 -1.10100 -0.00000 0.00000 -0.00000 -0.00000 -1.10100 D62 0.98893 0.00000 0.00000 -0.00000 -0.00000 0.98893 D63 2.36268 0.00000 0.00000 0.00001 0.00001 2.36268 D64 -0.80739 0.00000 0.00000 0.00000 0.00000 -0.80738 D65 -1.76931 0.00000 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0.00684 D84 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11695 -0.00000 0.00000 -0.00000 -0.00000 -3.11695 D88 0.01525 -0.00000 0.00000 -0.00000 -0.00000 0.01525 D89 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D91 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D92 -3.13162 -0.00000 0.00000 -0.00000 -0.00000 -3.13162 D93 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D94 0.00358 -0.00000 0.00000 -0.00000 -0.00000 0.00358 D95 -0.00368 -0.00000 0.00000 0.00000 0.00000 -0.00368 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13291 -0.00000 0.00000 0.00000 0.00000 -3.13291 D99 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D100 0.00489 -0.00000 0.00000 0.00000 0.00000 0.00489 D101 -3.12897 -0.00000 0.00000 0.00000 0.00000 -3.12897 D102 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0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-9.613287D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965473 7.979386 6.699118 2 9 0 -1.993587 10.817062 2.790058 3 9 0 2.391072 9.345639 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110959 11.214345 5.090830 6 7 0 2.125212 10.941048 5.939622 7 7 0 2.681800 12.650505 4.565857 8 7 0 -0.489284 7.380113 6.492279 9 7 0 3.766240 4.199939 11.972470 10 6 0 3.039719 11.827058 5.584922 11 6 0 1.460333 12.231167 4.281558 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277651 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981167 4.681994 11.262305 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110551 6.363033 10.063671 22 6 0 0.820048 5.787207 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265950 5.345821 9.012366 25 6 0 1.325537 5.921053 8.171990 26 6 0 0.071671 9.646019 2.730611 27 6 0 1.188203 9.284994 1.974452 28 6 0 1.302793 9.709722 0.659449 29 6 0 0.338849 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997089 11.883996 6.085716 33 1 0 0.802744 12.631564 3.522651 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979286 4.143888 36 1 0 -2.733834 7.069993 8.960795 37 1 0 -1.020647 6.776447 10.485649 38 1 0 0.630873 5.739957 11.979859 39 1 0 3.190928 4.948812 8.607959 40 1 0 1.514054 5.969914 7.105433 41 1 0 1.960917 8.672304 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566286 11.471869 0.357104 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489829 6.497034 3.635493 47 1 0 -2.264918 6.519244 3.637494 48 1 0 -1.371370 7.427251 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927242 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795711 0.000000 5 N 5.446912 3.884532 5.610138 2.852276 0.000000 6 N 5.938295 5.186486 6.196150 3.086756 1.350499 7 N 7.632945 5.326745 5.677700 4.515292 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349247 12.699552 13.141906 9.011521 10.178869 10 C 7.218611 5.845128 6.183615 4.073984 2.083184 11 C 6.596211 4.019183 5.280449 3.826615 1.345701 12 C 4.088698 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008576 5.879165 2.439818 3.848501 15 C 3.715551 3.808705 5.597530 2.963482 5.059244 16 C 1.737249 4.233738 7.162075 2.932752 4.268475 17 C 1.714649 6.346261 9.526209 4.977269 5.927365 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242484 7.976887 9.179128 20 C 3.982879 7.642662 9.472171 4.749097 6.060089 21 C 4.699297 8.734394 10.829250 6.071741 7.053826 22 C 6.073851 9.959736 11.624699 6.958691 7.964597 23 C 6.764699 10.225749 11.204477 6.763508 8.011893 24 C 6.297188 9.316397 9.899009 5.607050 7.152064 25 C 4.981853 7.997042 8.962585 4.469170 6.128502 26 C 5.267918 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611307 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920110 6.824062 4.796505 3.125377 33 H 6.777327 3.413001 5.101443 4.320113 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249224 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746159 11.360710 6.574324 7.303613 38 H 6.770153 10.822071 12.673485 7.979725 8.812385 39 H 7.122453 9.755179 9.735940 5.795225 7.480198 40 H 4.926382 7.377049 7.952751 3.622189 5.632510 41 H 6.561040 4.513746 2.589579 2.251080 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150926 2.316398 6.159082 3.361913 2.072229 45 H 3.497179 3.845946 6.772779 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463572 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452109 6.445456 0.000000 9 N 9.194062 11.289198 7.632529 0.000000 10 C 1.321798 1.358184 5.749128 9.975046 0.000000 11 C 2.203554 1.322366 5.676356 11.356406 2.087228 12 C 2.434862 3.603310 3.376454 10.049230 3.473816 13 C 3.298086 4.422531 2.970542 10.011832 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733515 15 C 5.743590 6.945539 3.172206 10.364954 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038065 8.044177 2.306733 7.760541 7.353777 18 C 5.252272 7.378216 1.378668 6.862484 6.559763 19 C 8.260712 10.412934 6.486681 1.163207 9.126228 20 C 5.642871 7.882507 2.462903 5.393135 6.868943 21 C 6.554742 8.806560 3.732658 4.832391 7.735565 22 C 7.280034 9.531830 4.877856 3.510297 8.354278 23 C 7.206584 9.422235 5.089873 2.592218 8.190274 24 C 6.384992 8.561705 4.252117 3.510859 7.372417 25 C 5.551873 7.754301 2.871213 4.833520 6.671750 26 C 4.023914 4.382675 4.427092 11.345554 4.659757 27 C 4.398076 4.502541 5.182016 11.509318 4.788078 28 C 5.483865 5.080343 6.531503 12.822275 5.635629 29 C 6.176470 5.530729 7.208145 13.915481 6.306678 30 C 5.916761 5.429108 6.690577 13.790395 6.209232 31 C 4.909447 4.874154 5.366030 12.572104 5.435022 32 H 2.101052 2.151162 6.370071 9.682556 1.081941 33 H 3.232416 2.149299 6.169745 12.299351 3.147101 34 H 3.261640 5.056510 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908175 8.932340 3.350784 7.717407 8.207320 37 H 6.921466 9.124506 4.073545 5.635895 8.124800 38 H 8.109800 10.340667 5.835957 3.493170 9.151533 39 H 6.645499 8.712857 4.891962 3.494528 7.514778 40 H 5.142451 7.241780 2.525468 5.647407 6.240653 41 H 4.189414 4.576451 4.923846 10.699614 4.596015 42 H 7.124382 6.257630 8.281162 14.916466 7.132408 43 H 6.713675 6.094999 7.452702 14.704881 6.976497 44 H 3.262706 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752448 46 H 5.647718 6.984985 2.990160 9.638254 6.683348 47 H 6.642694 7.932480 3.470413 10.546367 7.752711 48 H 6.086795 6.954802 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900999 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789562 4.817748 3.915583 4.672554 18 C 6.680886 4.387788 4.270168 3.670775 4.346705 19 C 10.393930 8.972060 8.928114 8.919972 9.263386 20 C 7.399987 5.369005 5.282848 4.933551 5.478301 21 C 8.386627 6.411886 6.528377 6.146314 6.769076 22 C 9.268717 7.492009 7.594973 7.344614 7.885200 23 C 9.275047 7.683406 7.629075 7.543388 7.934277 24 C 8.392709 6.839685 6.597965 6.599050 6.872939 25 C 7.414255 5.641182 5.342743 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751897 3.587976 2.534604 3.622778 3.664327 28 C 4.416128 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874321 5.925275 34 H 4.413546 2.665743 1.923669 2.470586 3.066013 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747486 5.877041 4.951741 5.671676 37 H 8.625543 6.564917 6.820716 6.312899 7.046796 38 H 10.103843 8.352773 8.556531 8.275335 8.863584 39 H 8.645542 7.296851 6.939101 7.074749 7.214821 40 H 6.868803 5.155108 4.627092 4.613641 4.791242 41 H 4.046704 3.828658 2.726203 3.862672 3.817610 42 H 5.547964 6.138367 5.438428 6.176510 6.056794 43 H 5.013810 5.081043 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811385 4.223508 45 H 3.299565 1.091280 2.177376 2.732847 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403227 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764667 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519816 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907454 9.546682 30 C 5.875430 8.224403 7.967953 12.731051 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955806 7.073276 8.927373 7.172773 33 H 5.731593 7.623520 7.225563 11.306787 8.092714 34 H 2.423631 4.173432 3.158320 7.100099 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940728 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888079 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924448 10.616715 43 H 6.521785 8.787394 8.671920 13.627367 9.876298 44 H 3.380031 5.139834 5.009018 9.885453 6.130865 45 H 2.556541 3.927158 3.540190 8.132906 4.485797 46 H 2.766994 4.796204 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435816 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036478 9.077453 9.031273 7.922564 6.712389 27 C 8.698280 9.605502 9.359302 8.137005 7.052973 28 C 10.081531 10.988729 10.717731 9.473254 8.413846 29 C 10.846829 11.853706 11.708772 10.518604 9.377764 30 C 10.332353 11.439381 11.457456 10.361841 9.131774 31 C 8.978987 10.110012 10.189889 9.146949 7.885050 32 H 7.948451 8.400358 8.132908 7.369522 6.859040 33 H 9.105687 10.072791 10.137519 9.239047 8.180503 34 H 5.103341 5.998941 5.846432 4.729971 3.535822 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932191 4.252797 5.275705 5.288976 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663089 7.389025 6.406318 42 H 11.923899 12.919674 12.745668 11.534795 10.415948 43 H 11.065117 12.224342 12.325167 11.275108 10.012325 44 H 7.095362 8.254095 8.567408 7.791194 6.554823 45 H 5.426150 6.526812 6.825768 6.107349 4.917486 46 H 6.440751 7.428331 7.307564 6.150640 4.920072 47 H 6.779487 7.936261 8.091763 7.127056 5.814709 48 H 7.831980 8.935015 8.935037 7.822234 6.540018 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627983 5.616685 6.436698 7.198456 7.208000 33 H 3.174157 3.707429 4.121303 4.109429 3.623703 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220647 37 H 8.340757 9.143976 10.514594 11.166466 10.527501 38 H 10.055775 10.629490 12.015082 12.850792 12.390357 39 H 8.144737 8.174153 9.455693 10.593225 10.578460 40 H 5.893496 6.117425 7.455301 8.467904 8.313841 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995525 4.059895 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653433 4.731987 5.436512 5.219836 47 H 4.007344 4.726429 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163172 0.000000 34 H 4.434974 5.040314 4.990438 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760482 8.544698 5.216189 5.207826 37 H 9.150414 8.403817 9.278496 5.631688 6.818149 38 H 11.044757 9.155411 10.910919 7.022425 8.942672 39 H 9.441223 7.423502 9.517797 5.019208 8.084084 40 H 7.126852 6.494741 7.597360 2.752231 5.630486 41 H 3.369651 5.280838 4.269611 3.172575 4.523807 42 H 3.390748 7.979712 4.876514 6.933496 6.066637 43 H 2.136503 7.996124 4.120423 6.556915 4.579108 44 H 2.813039 5.156231 2.674049 3.644859 2.556626 45 H 4.109387 4.602896 3.785355 2.558479 3.022901 46 H 4.246920 7.426668 6.270243 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749375 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312220 0.000000 38 H 4.712218 2.456520 0.000000 39 H 6.302913 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804207 10.086098 7.324565 5.426009 42 H 11.096124 12.249516 13.922141 11.567806 9.485746 43 H 9.734638 11.177304 13.144228 11.543741 9.235797 44 H 6.030744 7.107316 9.061385 8.306309 6.113506 45 H 4.832543 5.528712 7.345099 6.678572 4.606657 46 H 5.807124 6.876371 8.453258 6.377333 4.041520 47 H 5.372219 6.965026 8.864983 7.545729 5.158390 48 H 6.703003 8.111956 9.924057 8.087244 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494520 6.390634 6.054386 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824663 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1694992678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.77D-15 for 2246. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2797 397. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2246. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2213 1157. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000020 0.000000701 0.000000309 2 9 0.000000273 0.000001111 0.000000676 3 9 -0.000000469 0.000000360 -0.000000096 4 8 -0.000000136 -0.000000026 -0.000000198 5 7 0.000000560 -0.000000131 0.000000157 6 7 0.000000936 -0.000000665 0.000000434 7 7 0.000000844 -0.000000659 0.000000433 8 7 -0.000000176 0.000000058 -0.000000138 9 7 -0.000000408 -0.000002058 -0.000001134 10 6 0.000000944 -0.000000679 0.000000086 11 6 0.000001139 0.000000142 0.000000521 12 6 0.000000405 0.000000044 0.000000353 13 6 0.000000060 0.000000331 0.000000172 14 6 -0.000000186 0.000000645 0.000000203 15 6 -0.000000609 0.000000803 -0.000000010 16 6 -0.000000157 0.000000463 0.000000037 17 6 -0.000000047 0.000000286 0.000000069 18 6 -0.000000199 -0.000000077 0.000000026 19 6 -0.000000418 -0.000001681 -0.000001022 20 6 -0.000000181 -0.000000482 -0.000000279 21 6 -0.000000036 -0.000000634 -0.000000329 22 6 -0.000000029 -0.000001067 -0.000000556 23 6 -0.000000318 -0.000001299 -0.000000699 24 6 -0.000000476 -0.000001146 -0.000000743 25 6 -0.000000374 -0.000000766 -0.000000546 26 6 -0.000000010 0.000000528 0.000000277 27 6 -0.000000171 0.000000341 -0.000000017 28 6 -0.000000250 0.000000532 0.000000084 29 6 -0.000000110 0.000000911 0.000000349 30 6 0.000000119 0.000001090 0.000000478 31 6 0.000000113 0.000000933 0.000000454 32 1 0.000000976 -0.000001147 0.000000106 33 1 0.000000902 0.000000159 0.000000669 34 1 -0.000000175 -0.000000161 -0.000000122 35 1 -0.000000044 0.000000933 0.000000385 36 1 0.000000056 0.000000265 0.000000129 37 1 0.000000127 -0.000000435 -0.000000136 38 1 0.000000024 -0.000001158 -0.000000510 39 1 -0.000000632 -0.000001341 -0.000000948 40 1 -0.000000532 -0.000000611 -0.000000600 41 1 -0.000000317 0.000000049 -0.000000165 42 1 -0.000000147 0.000001039 0.000000383 43 1 0.000000200 0.000001382 0.000000737 44 1 0.000000634 0.000000485 0.000000555 45 1 0.000000532 0.000000058 0.000000400 46 1 -0.000000792 0.000000538 -0.000000243 47 1 -0.000000788 0.000001033 -0.000000016 48 1 -0.000000677 0.000001002 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000607 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 0.000000042 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= 1.55D-11 DEPred=-9.61D-12 R=-1.61D+00 Trust test=-1.61D+00 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 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 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-3.14630558D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 -0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 -0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 -0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11215 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 -0.00000 0.00000 0.00000 0.00000 2.14388 A41 2.15705 0.00000 0.00000 -0.00000 -0.00000 2.15705 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 0.00000 -0.00000 -0.00000 2.24930 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11524 -0.00000 0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07542 0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09904 -0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 -0.00000 0.00000 -0.00000 -0.00000 2.09545 A59 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A60 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A66 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10125 0.00000 0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 -0.00000 0.00000 0.00000 0.00000 2.06962 A73 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A74 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A75 2.06190 0.00000 0.00000 -0.00000 -0.00000 2.06190 A76 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A77 2.11967 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-3.13235 0.00000 0.00000 0.00000 0.00000 -3.13235 D12 -3.11433 0.00000 0.00000 -0.00000 -0.00000 -3.11433 D13 0.03879 -0.00000 0.00000 -0.00000 -0.00000 0.03879 D14 -1.55501 0.00000 0.00000 0.00001 0.00001 -1.55499 D15 2.58200 0.00000 0.00000 0.00002 0.00002 2.58201 D16 0.54351 0.00000 0.00000 0.00002 0.00002 0.54352 D17 1.55411 0.00000 0.00000 0.00002 0.00002 1.55413 D18 -0.59207 0.00000 0.00000 0.00002 0.00002 -0.59205 D19 -2.63056 0.00000 0.00000 0.00002 0.00002 -2.63054 D20 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00194 -0.00000 0.00000 -0.00000 -0.00000 0.00194 D25 3.13150 -0.00000 0.00000 0.00000 0.00000 3.13150 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12396 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D30 0.92915 0.00000 0.00000 0.00001 0.00001 0.92916 D31 3.04369 0.00000 0.00000 0.00001 0.00001 3.04370 D32 -1.12534 0.00000 0.00000 0.00001 0.00001 -1.12533 D33 3.05757 -0.00000 0.00000 0.00001 0.00001 3.05758 D34 -1.11107 0.00000 0.00000 0.00001 0.00001 -1.11106 D35 1.00308 0.00000 0.00000 0.00001 0.00001 1.00309 D36 -1.13879 -0.00000 0.00000 0.00001 0.00001 -1.13878 D37 0.97575 0.00000 0.00000 0.00001 0.00001 0.97576 D38 3.08990 0.00000 0.00000 0.00001 0.00001 3.08991 D39 -1.05793 0.00000 0.00000 0.00000 0.00000 -1.05793 D40 1.07178 0.00000 0.00000 0.00000 0.00000 1.07178 D41 3.13584 -0.00000 0.00000 0.00000 0.00000 3.13584 D42 3.11586 0.00000 0.00000 0.00000 0.00000 3.11586 D43 -1.03762 0.00000 0.00000 0.00000 0.00000 -1.03761 D44 1.02644 -0.00000 0.00000 0.00000 0.00000 1.02645 D45 1.00841 0.00000 0.00000 0.00000 0.00000 1.00841 D46 3.13812 0.00000 0.00000 0.00000 0.00000 3.13812 D47 -1.08101 -0.00000 0.00000 0.00000 0.00000 -1.08100 D48 -0.01089 -0.00000 0.00000 -0.00000 -0.00000 -0.01089 D49 -3.13946 0.00000 0.00000 -0.00000 -0.00000 -3.13946 D50 2.07147 0.00000 0.00000 -0.00000 -0.00000 2.07147 D51 -1.05710 0.00000 0.00000 -0.00000 -0.00000 -1.05710 D52 -2.10969 -0.00000 0.00000 -0.00000 -0.00000 -2.10969 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00833 -0.00000 0.00000 0.00000 0.00000 1.00833 D55 3.10322 -0.00000 0.00000 0.00000 0.00000 3.10322 D56 -1.09004 -0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13136 0.00000 0.00000 0.00000 0.00000 -1.13136 D58 0.96352 0.00000 0.00000 0.00000 0.00000 0.96352 D59 3.05346 0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08729 -0.00000 0.00000 0.00000 0.00000 3.08729 D61 -1.10100 -0.00000 0.00000 0.00000 0.00000 -1.10100 D62 0.98893 -0.00000 0.00000 0.00000 0.00000 0.98893 D63 2.36268 -0.00000 0.00000 -0.00001 -0.00001 2.36267 D64 -0.80738 -0.00000 0.00000 -0.00001 -0.00001 -0.80739 D65 -1.76931 -0.00000 0.00000 -0.00001 -0.00001 -1.76932 D66 1.34381 -0.00000 0.00000 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0.00000 0.00000 3.13969 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11695 0.00000 0.00000 0.00000 0.00000 -3.11695 D88 0.01525 0.00000 0.00000 0.00000 0.00000 0.01525 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D94 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D95 -0.00368 0.00000 0.00000 -0.00000 -0.00000 -0.00368 D96 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13291 0.00000 0.00000 -0.00000 -0.00000 -3.13291 D99 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D100 0.00489 0.00000 0.00000 -0.00000 -0.00000 0.00489 D101 -3.12897 0.00000 0.00000 -0.00000 -0.00000 -3.12897 D102 0.01324 0.00000 0.00000 -0.00000 -0.00000 0.01324 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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=-1.307019D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965469 7.979391 6.699118 2 9 0 -1.993586 10.817056 2.790058 3 9 0 2.391084 9.345650 -0.041697 4 8 0 1.083797 8.428310 4.480286 5 7 0 1.110950 11.214351 5.090828 6 7 0 2.125217 10.941053 5.939604 7 7 0 2.681768 12.650537 4.565857 8 7 0 -0.489283 7.380106 6.492276 9 7 0 3.766230 4.199920 11.972469 10 6 0 3.039709 11.827079 5.584904 11 6 0 1.460302 12.231191 4.281568 12 6 0 -0.109733 10.439014 5.114067 13 6 0 -0.053225 9.196318 4.182439 14 6 0 -1.352497 8.344416 4.379583 15 6 0 -1.369601 7.119272 3.455852 16 6 0 -1.475247 7.895610 5.810156 17 6 0 -2.183635 7.277658 8.054229 18 6 0 -0.864002 7.030442 7.772138 19 6 0 2.981160 4.681979 11.262304 20 6 0 0.123673 6.433769 8.681939 21 6 0 -0.110533 6.363070 10.063676 22 6 0 0.820064 5.787240 10.912892 23 6 0 2.016351 5.273838 10.389998 24 6 0 2.265927 5.345771 9.012360 25 6 0 1.325516 5.921007 8.171984 26 6 0 0.071676 9.646019 2.730613 27 6 0 1.188212 9.284998 1.974457 28 6 0 1.302803 9.709728 0.659454 29 6 0 0.338857 10.493385 0.044096 30 6 0 -0.779687 10.860659 0.785681 31 6 0 -0.892152 10.436132 2.099934 32 1 0 3.997086 11.884019 6.085687 33 1 0 0.802698 12.631592 3.522677 34 1 0 0.898810 7.980881 5.329979 35 1 0 -2.210898 8.979277 4.143882 36 1 0 -2.733829 7.070003 8.960798 37 1 0 -1.020611 6.776520 10.485657 38 1 0 0.630904 5.740021 11.979867 39 1 0 3.190889 4.948728 8.607949 40 1 0 1.514019 5.969839 7.105423 41 1 0 1.960926 8.672310 2.421532 42 1 0 0.461938 10.806432 -0.986568 43 1 0 -1.566282 11.471867 0.357106 44 1 0 -0.941656 11.087912 4.835978 45 1 0 -0.251920 10.115134 6.146432 46 1 0 -0.489817 6.497029 3.635495 47 1 0 -2.264906 6.519235 3.637489 48 1 0 -1.371355 7.427244 2.407450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927236 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795710 0.000000 5 N 5.446903 3.884525 5.610134 2.852283 0.000000 6 N 5.938298 5.186478 6.196124 3.086753 1.350499 7 N 7.632935 5.326729 5.677704 4.515311 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384774 9 N 9.349246 12.699553 13.141907 9.011523 10.178886 10 C 7.218610 5.845115 6.183595 4.073991 2.083184 11 C 6.596195 4.019169 5.280466 3.826636 1.345701 12 C 4.088687 3.015433 5.833647 2.422628 1.446290 13 C 4.036799 2.886264 4.882650 1.404054 2.500587 14 C 2.848713 3.008577 5.879165 2.439818 3.848502 15 C 3.715558 3.808707 5.597532 2.963479 5.059245 16 C 1.737249 4.233736 7.162075 2.932752 4.268477 17 C 1.714649 6.346255 9.526209 4.977267 5.927359 18 C 2.543235 6.358894 8.775636 4.072376 5.347425 19 C 8.188894 11.583014 12.242485 7.976889 9.179143 20 C 3.982879 7.642660 9.472171 4.749097 6.060095 21 C 4.699298 8.734380 10.829239 6.071729 7.053805 22 C 6.073852 9.959724 11.624690 6.958681 7.964582 23 C 6.764698 10.225749 11.204478 6.763509 8.011906 24 C 6.297185 9.316408 9.899022 5.607065 7.152105 25 C 4.981850 7.997053 8.962598 4.469187 6.128543 26 C 5.267915 2.374904 3.627062 2.359779 3.018339 27 C 6.424959 3.624395 2.348501 2.650282 3.666080 28 C 7.595377 4.078214 1.344813 4.035932 4.683778 29 C 7.843982 3.617370 2.352932 4.949672 5.156106 30 C 6.931672 2.343710 3.610207 4.799895 4.715283 31 C 5.611303 1.354449 4.068829 3.688062 3.682865 32 H 8.006222 6.920096 6.824031 4.796508 3.125377 33 H 6.777303 3.412986 5.101484 4.320140 2.136046 34 H 4.099658 4.781322 5.739719 0.977953 3.249234 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448641 7.257162 10.606047 6.041048 6.850884 37 H 4.423488 8.746134 11.360690 6.574301 7.303566 38 H 6.770154 10.822053 12.673468 7.979708 8.812354 39 H 7.122450 9.755199 9.735963 5.795251 7.480261 40 H 4.926377 7.377071 7.952777 3.622225 5.632580 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994052 6.125550 43 H 7.374024 2.555508 4.510054 5.769469 5.444448 44 H 4.150905 2.316400 6.159087 3.361913 2.072228 45 H 3.497172 3.845951 6.772777 2.721315 2.044503 46 H 4.208567 4.651744 5.471378 2.630548 5.189757 47 H 3.463584 4.388966 6.572920 3.945718 5.962609 48 H 4.611343 3.467620 4.882064 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452124 6.445472 0.000000 9 N 9.194088 11.289238 7.632528 0.000000 10 C 1.321798 1.358184 5.749146 9.975087 0.000000 11 C 2.203554 1.322365 5.676367 11.356433 2.087228 12 C 2.434863 3.603310 3.376454 10.049232 3.473816 13 C 3.298081 4.422536 2.970542 10.011833 4.295818 14 C 4.612015 5.903615 2.477601 10.051375 5.733517 15 C 5.743587 6.945545 3.172202 10.364948 6.792520 16 C 4.717502 6.437266 1.305051 8.894116 5.990995 17 C 6.038072 8.044173 2.306734 7.760539 7.353783 18 C 5.252284 7.378224 1.378668 6.862483 6.559777 19 C 8.260737 10.412971 6.486680 1.163207 9.126267 20 C 5.642888 7.882524 2.462903 5.393134 6.868965 21 C 6.554729 8.806543 3.732654 4.832391 7.735555 22 C 7.280028 9.531823 4.877853 3.510297 8.354276 23 C 7.206607 9.422266 5.089872 2.592218 8.190308 24 C 6.385046 8.561771 4.252119 3.510859 7.372485 25 C 5.551927 7.754363 2.871216 4.833519 6.671815 26 C 4.023900 4.382674 4.427093 11.345555 4.659745 27 C 4.398055 4.502546 5.182017 11.509320 4.788063 28 C 5.483841 5.080343 6.531503 12.822276 5.635608 29 C 6.176448 5.530720 7.208145 13.915483 6.306655 30 C 5.916743 5.429094 6.690576 13.790396 6.209211 31 C 4.909433 4.874143 5.366030 12.572105 5.435006 32 H 2.101052 2.151162 6.370091 9.682607 1.081941 33 H 3.232417 2.149299 6.169752 12.299374 3.147101 34 H 3.261646 5.056531 1.907530 8.163359 4.409271 35 H 5.086755 6.131427 3.322087 10.947835 6.144542 36 H 6.908181 8.932332 3.350784 7.717403 8.207324 37 H 6.921428 9.124457 4.073538 5.635896 8.124760 38 H 8.109777 10.340640 5.835953 3.493170 9.151512 39 H 6.645576 8.712954 4.891966 3.494528 7.514876 40 H 5.142535 7.241875 2.525474 5.647407 6.240750 41 H 4.189394 4.576465 4.923847 10.699616 4.596005 42 H 7.124359 6.257619 8.281162 14.916467 7.132382 43 H 6.713659 6.094979 7.452701 14.704882 6.976475 44 H 3.262709 3.955245 4.086049 10.978986 4.118073 45 H 2.525015 4.187244 2.767007 9.223773 3.752451 46 H 5.647714 6.984997 2.990155 9.638246 6.683351 47 H 6.642694 7.932484 3.470410 10.546360 7.752714 48 H 6.086788 6.954805 4.179244 11.326959 6.993729 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392793 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901006 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969525 2.522588 1.504339 2.481252 17 C 7.214481 4.789551 4.817744 3.915583 4.672559 18 C 6.680887 4.387782 4.270166 3.670775 4.346705 19 C 10.393954 8.972061 8.928115 8.919971 9.263380 20 C 7.399996 5.369001 5.282846 4.933550 5.478300 21 C 8.386604 6.411860 6.528363 6.146310 6.769079 22 C 9.268703 7.491989 7.594962 7.344610 7.885201 23 C 9.275067 7.683406 7.629075 7.543386 7.934272 24 C 8.392760 6.839706 6.597978 6.599052 6.872929 25 C 7.414305 5.641204 5.342757 5.237077 5.562499 26 C 3.319165 2.518453 1.525002 2.538019 2.997950 27 C 3.751913 3.587975 2.534604 3.622779 3.664329 28 C 4.416140 4.729767 3.809702 4.770121 4.655325 29 C 4.715271 5.090069 4.354538 5.125933 5.093481 30 C 4.372314 4.400176 3.851719 4.424445 4.634198 31 C 3.676385 3.114031 2.564716 3.127938 3.614974 32 H 3.132195 4.460723 5.220260 6.637592 7.643310 33 H 1.081055 2.858750 3.601250 4.874324 5.925287 34 H 4.413566 2.665745 1.923670 2.470586 3.066010 35 H 4.906283 2.736236 2.168904 1.093369 2.154248 36 H 8.131653 5.747474 5.877037 4.951741 5.671682 37 H 8.625490 6.564872 6.820690 6.312891 7.046803 38 H 10.103811 8.352742 8.556513 8.275330 8.863588 39 H 8.645621 7.296887 6.939123 7.074753 7.214806 40 H 6.868884 5.155152 4.627121 4.613646 4.791224 41 H 4.046726 3.828657 2.726203 3.862673 3.817611 42 H 5.547966 6.138367 5.438428 6.176510 6.056796 43 H 5.013800 5.081043 4.701132 5.099703 5.346588 44 H 2.717325 1.091099 2.189646 2.811380 4.223505 45 H 3.299563 1.091280 2.177377 2.732850 4.178950 46 H 6.091058 4.227279 2.788534 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882899 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433011 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722663 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452351 2.424894 23 C 6.327708 5.206821 4.270278 1.429010 2.800917 24 C 5.545463 4.944573 3.764667 2.452433 2.425318 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290604 6.763101 27 C 4.872064 7.236186 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745429 29 C 6.579276 8.992558 8.553449 12.907455 9.546681 30 C 5.875429 8.224400 7.967951 12.731051 9.097488 31 C 4.534315 6.862764 6.616149 11.491817 7.770045 32 H 6.777150 7.955818 7.073296 8.927422 7.172801 33 H 5.731590 7.623501 7.225558 11.306806 8.092717 34 H 2.423632 4.173432 3.158319 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607623 2.940727 37 H 4.829012 2.741460 2.729870 4.583061 2.163391 38 H 6.866423 5.069181 4.648109 2.675454 3.408064 39 H 6.187453 5.883538 4.634031 2.675956 3.408612 40 H 3.784444 4.035253 2.687818 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753095 6.897772 42 H 7.643366 10.059191 9.629702 13.924449 10.616715 43 H 6.521784 8.787390 8.671918 13.627368 9.876296 44 H 3.380021 5.139814 5.009005 9.885450 6.130855 45 H 2.556541 3.927147 3.540183 8.132904 4.485790 46 H 2.766994 4.796208 4.187644 8.573815 5.083992 47 H 2.690437 4.482120 4.395359 9.435810 5.582032 48 H 3.436360 5.706864 5.403216 10.241548 6.526202 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036465 9.077442 9.031274 7.922576 6.712402 27 C 8.698268 9.605492 9.359303 8.137018 7.052987 28 C 10.081519 10.988719 10.717731 9.473266 8.413859 29 C 10.846817 11.853695 11.708772 10.518616 9.377777 30 C 10.332340 11.439370 11.457456 10.361853 9.131785 31 C 8.978973 10.110001 10.189889 9.146960 7.885062 32 H 7.948447 8.400363 8.132952 7.369601 6.859113 33 H 9.105659 10.072772 10.137534 9.239093 8.180546 34 H 5.103329 5.998932 5.846432 4.729983 3.535838 35 H 6.804412 8.074362 8.403206 7.546284 6.171292 36 H 2.932197 4.252800 5.275702 5.288969 4.291935 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247781 9.040375 8.663090 7.389039 6.406333 42 H 11.923887 12.919663 12.745668 11.534806 10.415960 43 H 11.065104 12.224331 12.325167 11.275119 10.012335 44 H 7.095331 8.254070 8.567403 7.791209 6.554839 45 H 5.426120 6.526788 6.825764 6.107366 4.917506 46 H 6.440754 7.428331 7.307557 6.150626 4.920058 47 H 6.779497 7.936268 8.091758 7.127040 5.814693 48 H 7.831982 8.935014 8.935031 7.822224 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627967 5.616663 6.436669 7.198426 7.207974 33 H 3.174178 3.707465 4.121339 4.109453 3.623712 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766228 4.043986 5.002089 5.059845 4.106760 36 H 7.302186 8.312495 9.600774 10.033371 9.220644 37 H 8.340733 9.143953 10.514572 11.166443 10.527476 38 H 10.055758 10.629473 12.015065 12.850775 12.390339 39 H 8.144759 8.174177 9.455716 10.593247 10.578481 40 H 5.893523 6.117454 7.455327 8.467928 8.313864 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745626 3.996891 4.937645 4.995530 4.059899 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324188 3.653437 4.731992 5.436516 5.219840 47 H 4.007345 4.726430 5.637064 5.957006 5.402466 48 H 2.666408 3.192196 3.926365 4.232196 3.842986 31 32 33 34 35 31 C 0.000000 32 H 6.472037 0.000000 33 H 3.117171 4.163172 0.000000 34 H 4.434974 5.040327 4.990460 0.000000 35 H 2.835356 7.123707 4.775674 3.474753 0.000000 36 H 7.860920 8.760493 8.544674 5.216188 5.207827 37 H 9.150389 8.403783 9.278438 5.631667 6.818140 38 H 11.044739 9.155395 10.910882 7.022410 8.942666 39 H 9.441244 7.423612 9.517869 5.019229 8.084090 40 H 7.126875 6.494845 7.597433 2.752267 5.630492 41 H 3.369651 5.280820 4.269651 3.172574 4.523807 42 H 3.390748 7.979678 4.876537 6.933496 6.066636 43 H 2.136503 7.996098 4.120420 6.556915 4.579106 44 H 2.813043 5.156232 2.674038 3.644858 2.556622 45 H 4.109390 4.602901 3.785349 2.558478 3.022908 46 H 4.246924 7.426669 6.270262 2.646012 3.063027 47 H 4.426128 8.601577 6.839903 3.874278 2.512201 48 H 3.062288 7.887486 5.749389 3.741837 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312238 0.000000 38 H 4.712225 2.456521 0.000000 39 H 6.302903 4.960175 4.306913 0.000000 40 H 4.764136 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804186 10.086082 7.324590 5.426039 42 H 11.096122 12.249493 13.922124 11.567827 9.485769 43 H 9.734634 11.177280 13.144211 11.543761 9.235819 44 H 6.030723 7.107264 9.061349 8.306339 6.113541 45 H 4.832531 5.528662 7.345064 6.678603 4.606699 46 H 5.807129 6.876378 8.453262 6.377314 4.041496 47 H 5.372230 6.965046 8.864996 7.545705 5.158359 48 H 6.703009 8.111960 9.924059 8.087231 5.702663 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482150 5.995945 4.538488 0.000000 45 H 4.566542 7.201887 6.089710 1.771813 0.000000 46 H 3.494523 6.390639 6.054389 4.766711 4.410452 47 H 4.896114 6.870054 5.981434 4.905117 4.824665 48 H 3.557314 5.128277 4.538819 4.413942 4.738974 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692712411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000020 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 1891. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3125 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1332 709. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000018 0.000000717 0.000000323 2 9 0.000000363 0.000001083 0.000000660 3 9 -0.000000412 0.000000337 -0.000000125 4 8 -0.000000140 -0.000000063 -0.000000016 5 7 0.000000767 -0.000000166 0.000000527 6 7 0.000000597 -0.000000529 0.000000004 7 7 0.000001209 -0.000000409 0.000000421 8 7 -0.000000148 0.000000048 -0.000000070 9 7 -0.000000389 -0.000002064 -0.000001123 10 6 0.000000931 -0.000000811 0.000000307 11 6 0.000000728 -0.000000329 0.000000422 12 6 0.000000562 0.000000300 0.000000389 13 6 -0.000000000 0.000000310 0.000000160 14 6 -0.000000169 0.000000650 0.000000154 15 6 -0.000000673 0.000000824 -0.000000047 16 6 -0.000000200 0.000000450 0.000000195 17 6 -0.000000030 0.000000263 0.000000096 18 6 -0.000000106 -0.000000038 -0.000000190 19 6 -0.000000442 -0.000001664 -0.000001025 20 6 -0.000000198 -0.000000473 -0.000000397 21 6 -0.000000056 -0.000000668 -0.000000241 22 6 -0.000000118 -0.000001056 -0.000000498 23 6 -0.000000228 -0.000001336 -0.000000746 24 6 -0.000000439 -0.000001133 -0.000000722 25 6 -0.000000385 -0.000000709 -0.000000584 26 6 -0.000000028 0.000000536 0.000000159 27 6 -0.000000240 0.000000346 0.000000059 28 6 -0.000000263 0.000000548 0.000000065 29 6 -0.000000105 0.000000898 0.000000319 30 6 0.000000053 0.000001098 0.000000581 31 6 0.000000122 0.000000893 0.000000473 32 1 0.000001044 -0.000001119 0.000000137 33 1 0.000000909 0.000000225 0.000000597 34 1 -0.000000163 -0.000000112 -0.000000192 35 1 -0.000000016 0.000000931 0.000000389 36 1 -0.000000019 0.000000276 0.000000130 37 1 0.000000115 -0.000000494 -0.000000126 38 1 -0.000000005 -0.000001187 -0.000000510 39 1 -0.000000614 -0.000001301 -0.000000959 40 1 -0.000000497 -0.000000598 -0.000000548 41 1 -0.000000344 0.000000062 -0.000000175 42 1 -0.000000148 0.000001054 0.000000353 43 1 0.000000205 0.000001392 0.000000715 44 1 0.000000648 0.000000442 0.000000622 45 1 0.000000531 0.000000039 0.000000278 46 1 -0.000000780 0.000000535 -0.000000235 47 1 -0.000000771 0.000001030 -0.000000027 48 1 -0.000000678 0.000000973 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 RMS 0.000000606 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 0.000000039 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -4.23D-11 DEPred=-1.31D-11 R= 3.24D+00 Trust test= 3.24D+00 RLast= 8.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 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 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-3.16798436D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 -0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 0.00000 0.00000 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0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-1.396804D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965473 7.979387 6.699119 2 9 0 -1.993588 10.817062 2.790058 3 9 0 2.391072 9.345639 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110960 11.214344 5.090830 6 7 0 2.125211 10.941048 5.939623 7 7 0 2.681801 12.650504 4.565856 8 7 0 -0.489285 7.380114 6.492279 9 7 0 3.766241 4.199940 11.972469 10 6 0 3.039719 11.827058 5.584922 11 6 0 1.460334 12.231167 4.281557 12 6 0 -0.109732 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277652 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681995 11.262304 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110552 6.363031 10.063671 22 6 0 0.820047 5.787206 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265950 5.345822 9.012366 25 6 0 1.325537 5.921054 8.171990 26 6 0 0.071671 9.646019 2.730611 27 6 0 1.188203 9.284994 1.974452 28 6 0 1.302793 9.709722 0.659448 29 6 0 0.338849 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997089 11.883996 6.085718 33 1 0 0.802745 12.631563 3.522650 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979286 4.143888 36 1 0 -2.733834 7.069994 8.960795 37 1 0 -1.020648 6.776444 10.485649 38 1 0 0.630872 5.739954 11.979858 39 1 0 3.190929 4.948815 8.607959 40 1 0 1.514055 5.969916 7.105433 41 1 0 1.960916 8.672303 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566286 11.471869 0.357104 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489829 6.497034 3.635493 47 1 0 -2.264918 6.519244 3.637495 48 1 0 -1.371370 7.427252 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927242 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795711 0.000000 5 N 5.446912 3.884533 5.610138 2.852276 0.000000 6 N 5.938295 5.186486 6.196151 3.086756 1.350499 7 N 7.632945 5.326746 5.677699 4.515291 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349247 12.699551 13.141905 9.011520 10.178868 10 C 7.218611 5.845129 6.183616 4.073984 2.083185 11 C 6.596211 4.019183 5.280448 3.826614 1.345701 12 C 4.088698 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848501 15 C 3.715551 3.808705 5.597530 2.963482 5.059244 16 C 1.737248 4.233738 7.162075 2.932752 4.268475 17 C 1.714648 6.346261 9.526209 4.977268 5.927365 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242483 7.976887 9.179127 20 C 3.982879 7.642662 9.472170 4.749097 6.060089 21 C 4.699297 8.734395 10.829250 6.071742 7.053827 22 C 6.073851 9.959736 11.624699 6.958691 7.964598 23 C 6.764699 10.225750 11.204477 6.763508 8.011893 24 C 6.297188 9.316396 9.899009 5.607050 7.152063 25 C 4.981853 7.997042 8.962584 4.469169 6.128500 26 C 5.267918 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611307 1.354449 4.068829 3.688062 3.682873 32 H 8.006217 6.920110 6.824064 4.796505 3.125377 33 H 6.777328 3.413002 5.101441 4.320112 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746161 11.360711 6.574325 7.303615 38 H 6.770153 10.822071 12.673485 7.979725 8.812386 39 H 7.122453 9.755179 9.735939 5.795224 7.480196 40 H 4.926382 7.377048 7.952750 3.622187 5.632507 41 H 6.561039 4.513746 2.589579 2.251079 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150927 2.316398 6.159082 3.361913 2.072229 45 H 3.497179 3.845946 6.772779 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463573 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452109 6.445456 0.000000 9 N 9.194061 11.289197 7.632528 0.000000 10 C 1.321798 1.358184 5.749128 9.975045 0.000000 11 C 2.203554 1.322366 5.676356 11.356405 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298087 4.422531 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733515 15 C 5.743590 6.945539 3.172206 10.364954 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038064 8.044177 2.306733 7.760541 7.353777 18 C 5.252272 7.378216 1.378668 6.862484 6.559763 19 C 8.260711 10.412933 6.486681 1.163207 9.126227 20 C 5.642871 7.882507 2.462903 5.393135 6.868942 21 C 6.554742 8.806561 3.732658 4.832390 7.735566 22 C 7.280034 9.531830 4.877856 3.510297 8.354278 23 C 7.206583 9.422234 5.089873 2.592217 8.190273 24 C 6.384991 8.561703 4.252117 3.510859 7.372415 25 C 5.551872 7.754299 2.871213 4.833520 6.671748 26 C 4.023915 4.382674 4.427092 11.345554 4.659757 27 C 4.398077 4.502540 5.182016 11.509318 4.788078 28 C 5.483866 5.080343 6.531503 12.822274 5.635629 29 C 6.176471 5.530729 7.208145 13.915481 6.306679 30 C 5.916762 5.429109 6.690577 13.790394 6.209232 31 C 4.909447 4.874155 5.366030 12.572103 5.435022 32 H 2.101052 2.151162 6.370070 9.682554 1.081941 33 H 3.232416 2.149299 6.169745 12.299351 3.147101 34 H 3.261640 5.056509 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908174 8.932339 3.350784 7.717407 8.207320 37 H 6.921467 9.124508 4.073545 5.635895 8.124802 38 H 8.109801 10.340669 5.835957 3.493170 9.151534 39 H 6.645497 8.712854 4.891962 3.494528 7.514775 40 H 5.142448 7.241777 2.525467 5.647407 6.240650 41 H 4.189415 4.576451 4.923846 10.699614 4.596016 42 H 7.124383 6.257630 8.281162 14.916465 7.132408 43 H 6.713676 6.094999 7.452702 14.704881 6.976498 44 H 3.262706 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752447 46 H 5.647718 6.984984 2.990159 9.638254 6.683348 47 H 6.642694 7.932479 3.470413 10.546367 7.752711 48 H 6.086796 6.954802 4.179247 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789562 4.817748 3.915583 4.672554 18 C 6.680886 4.387789 4.270168 3.670775 4.346705 19 C 10.393929 8.972060 8.928114 8.919972 9.263386 20 C 7.399987 5.369006 5.282848 4.933551 5.478301 21 C 8.386628 6.411887 6.528378 6.146314 6.769076 22 C 9.268718 7.492010 7.594974 7.344614 7.885200 23 C 9.275046 7.683406 7.629075 7.543388 7.934277 24 C 8.392707 6.839685 6.597965 6.599050 6.872939 25 C 7.414254 5.641181 5.342742 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751896 3.587976 2.534604 3.622778 3.664327 28 C 4.416127 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874321 5.925274 34 H 4.413546 2.665743 1.923669 2.470586 3.066013 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747486 5.877041 4.951741 5.671676 37 H 8.625545 6.564919 6.820717 6.312899 7.046796 38 H 10.103845 8.352775 8.556531 8.275335 8.863584 39 H 8.645540 7.296850 6.939100 7.074748 7.214821 40 H 6.868800 5.155106 4.627091 4.613640 4.791242 41 H 4.046703 3.828658 2.726203 3.862672 3.817609 42 H 5.547963 6.138367 5.438428 6.176510 6.056794 43 H 5.013810 5.081043 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732847 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764668 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907453 9.546682 30 C 5.875430 8.224403 7.967953 12.731050 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955805 7.073275 8.927372 7.172772 33 H 5.731593 7.623520 7.225563 11.306786 8.092714 34 H 2.423631 4.173432 3.158319 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616715 43 H 6.521786 8.787394 8.671920 13.627367 9.876298 44 H 3.380031 5.139834 5.009018 9.885453 6.130865 45 H 2.556541 3.927158 3.540190 8.132906 4.485797 46 H 2.766994 4.796204 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435816 5.582033 48 H 3.436360 5.706859 5.403216 10.241554 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036478 9.077453 9.031273 7.922563 6.712388 27 C 8.698280 9.605502 9.359302 8.137004 7.052972 28 C 10.081531 10.988730 10.717730 9.473253 8.413846 29 C 10.846830 11.853706 11.708772 10.518604 9.377764 30 C 10.332354 11.439381 11.457456 10.361841 9.131773 31 C 8.978987 10.110013 10.189889 9.146948 7.885049 32 H 7.948451 8.400358 8.132907 7.369520 6.859038 33 H 9.105688 10.072792 10.137519 9.239046 8.180501 34 H 5.103341 5.998941 5.846432 4.729970 3.535821 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932191 4.252797 5.275705 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084641 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663089 7.389024 6.406317 42 H 11.923899 12.919674 12.745667 11.534794 10.415947 43 H 11.065117 12.224342 12.325167 11.275107 10.012324 44 H 7.095363 8.254096 8.567408 7.791193 6.554822 45 H 5.426151 6.526813 6.825768 6.107348 4.917485 46 H 6.440751 7.428330 7.307564 6.150640 4.920072 47 H 6.779486 7.936260 8.091763 7.127056 5.814710 48 H 7.831980 8.935015 8.935037 7.822234 6.540018 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627983 5.616685 6.436699 7.198457 7.208001 33 H 3.174156 3.707428 4.121302 4.109428 3.623702 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220647 37 H 8.340758 9.143977 10.514595 11.166466 10.527502 38 H 10.055776 10.629490 12.015082 12.850792 12.390357 39 H 8.144736 8.174152 9.455692 10.593224 10.578459 40 H 5.893494 6.117424 7.455300 8.467903 8.313840 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745624 3.996888 4.937641 4.995525 4.059895 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653433 4.731987 5.436512 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163173 0.000000 34 H 4.434974 5.040314 4.990437 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760481 8.544699 5.216189 5.207826 37 H 9.150415 8.403819 9.278499 5.631688 6.818149 38 H 11.044757 9.155411 10.910920 7.022425 8.942672 39 H 9.441222 7.423498 9.517794 5.019207 8.084084 40 H 7.126851 6.494737 7.597357 2.752230 5.630485 41 H 3.369651 5.280839 4.269610 3.172575 4.523807 42 H 3.390748 7.979713 4.876512 6.933496 6.066637 43 H 2.136503 7.996125 4.120422 6.556915 4.579108 44 H 2.813039 5.156231 2.674050 3.644859 2.556626 45 H 4.109387 4.602896 3.785355 2.558479 3.022901 46 H 4.246920 7.426668 6.270242 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749374 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312219 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302913 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804208 10.086098 7.324564 5.426007 42 H 11.096124 12.249517 13.922141 11.567805 9.485745 43 H 9.734638 11.177306 13.144229 11.543740 9.235796 44 H 6.030744 7.107318 9.061386 8.306308 6.113505 45 H 4.832543 5.528714 7.345101 6.678571 4.606655 46 H 5.807124 6.876370 8.453257 6.377333 4.041520 47 H 5.372219 6.965025 8.864983 7.545730 5.158391 48 H 6.703003 8.111956 9.924057 8.087244 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390634 6.054386 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824662 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695182888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.44D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2764 361. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3137 1508. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000055 0.000000723 0.000000280 2 9 0.000000279 0.000001111 0.000000668 3 9 -0.000000459 0.000000358 -0.000000109 4 8 -0.000000178 -0.000000019 -0.000000190 5 7 0.000000763 -0.000000090 0.000000201 6 7 0.000000785 -0.000000587 0.000000291 7 7 0.000000884 -0.000000481 0.000000262 8 7 -0.000000281 0.000000068 -0.000000077 9 7 -0.000000438 -0.000002042 -0.000001160 10 6 0.000000923 -0.000000897 0.000000288 11 6 0.000000928 -0.000000021 0.000000585 12 6 0.000000475 0.000000093 0.000000371 13 6 0.000000078 0.000000364 0.000000149 14 6 -0.000000196 0.000000651 0.000000188 15 6 -0.000000596 0.000000799 -0.000000014 16 6 -0.000000030 0.000000424 0.000000070 17 6 -0.000000004 0.000000266 0.000000104 18 6 -0.000000118 -0.000000066 -0.000000079 19 6 -0.000000300 -0.000001753 -0.000000916 20 6 -0.000000201 -0.000000480 -0.000000277 21 6 -0.000000024 -0.000000635 -0.000000366 22 6 -0.000000071 -0.000001050 -0.000000544 23 6 -0.000000383 -0.000001258 -0.000000750 24 6 -0.000000487 -0.000001128 -0.000000809 25 6 -0.000000399 -0.000000759 -0.000000527 26 6 -0.000000002 0.000000518 0.000000273 27 6 -0.000000216 0.000000354 0.000000018 28 6 -0.000000235 0.000000512 0.000000108 29 6 -0.000000113 0.000000923 0.000000324 30 6 0.000000093 0.000001099 0.000000493 31 6 0.000000148 0.000000899 0.000000486 32 1 0.000001030 -0.000001115 0.000000110 33 1 0.000000943 0.000000167 0.000000675 34 1 -0.000000164 -0.000000158 -0.000000135 35 1 -0.000000050 0.000000929 0.000000384 36 1 0.000000044 0.000000258 0.000000145 37 1 0.000000120 -0.000000443 -0.000000131 38 1 0.000000027 -0.000001174 -0.000000500 39 1 -0.000000614 -0.000001338 -0.000000938 40 1 -0.000000527 -0.000000604 -0.000000588 41 1 -0.000000316 0.000000052 -0.000000176 42 1 -0.000000145 0.000001040 0.000000375 43 1 0.000000199 0.000001384 0.000000732 44 1 0.000000635 0.000000471 0.000000557 45 1 0.000000523 0.000000065 0.000000373 46 1 -0.000000801 0.000000541 -0.000000245 47 1 -0.000000795 0.000001029 -0.000000014 48 1 -0.000000678 0.000001001 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000606 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 0.000000029 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= 1.18D-11 DEPred=-1.40D-11 R=-8.46D-01 Trust test=-8.46D-01 RLast= 8.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.40768482D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 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 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.939376D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979390 6.699118 2 9 0 -1.993586 10.817059 2.790058 3 9 0 2.391080 9.345645 -0.041699 4 8 0 1.083796 8.428311 4.480285 5 7 0 1.110954 11.214349 5.090828 6 7 0 2.125216 10.941052 5.939609 7 7 0 2.681778 12.650527 4.565855 8 7 0 -0.489283 7.380109 6.492278 9 7 0 3.766233 4.199925 11.972469 10 6 0 3.039713 11.827073 5.584908 11 6 0 1.460311 12.231184 4.281564 12 6 0 -0.109732 10.439016 5.114066 13 6 0 -0.053226 9.196319 4.182439 14 6 0 -1.352498 8.344419 4.379584 15 6 0 -1.369605 7.119274 3.455853 16 6 0 -1.475248 7.895612 5.810158 17 6 0 -2.183636 7.277656 8.054229 18 6 0 -0.864002 7.030442 7.772138 19 6 0 2.981162 4.681983 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110540 6.363055 10.063674 22 6 0 0.820057 5.787226 10.912891 23 6 0 2.016352 5.273841 10.389999 24 6 0 2.265935 5.345789 9.012363 25 6 0 1.325524 5.921025 8.171987 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188209 9.284996 1.974456 28 6 0 1.302799 9.709725 0.659452 29 6 0 0.338855 10.493382 0.044094 30 6 0 -0.779689 10.860659 0.785681 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997088 11.884013 6.085694 33 1 0 0.802712 12.631583 3.522668 34 1 0 0.898809 7.980883 5.329979 35 1 0 -2.210899 8.979280 4.143884 36 1 0 -2.733831 7.070000 8.960797 37 1 0 -1.020625 6.776491 10.485654 38 1 0 0.630891 5.739995 11.979864 39 1 0 3.190903 4.948760 8.607953 40 1 0 1.514033 5.969868 7.105427 41 1 0 1.960922 8.672307 2.421531 42 1 0 0.461934 10.806429 -0.986570 43 1 0 -1.566283 11.471868 0.357105 44 1 0 -0.941653 11.087916 4.835977 45 1 0 -0.251920 10.115137 6.146431 46 1 0 -0.489821 6.497031 3.635495 47 1 0 -2.264910 6.519239 3.637492 48 1 0 -1.371360 7.427247 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927238 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795710 0.000000 5 N 5.446907 3.884527 5.610135 2.852281 0.000000 6 N 5.938299 5.186480 6.196132 3.086754 1.350499 7 N 7.632939 5.326733 5.677703 4.515305 2.192189 8 N 2.556056 5.270861 7.406259 2.760692 4.384771 9 N 9.349247 12.699553 13.141907 9.011522 10.178882 10 C 7.218612 5.845119 6.183601 4.073989 2.083184 11 C 6.596201 4.019172 5.280461 3.826630 1.345701 12 C 4.088691 3.015433 5.833647 2.422627 1.446290 13 C 4.036800 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848502 15 C 3.715556 3.808706 5.597531 2.963480 5.059244 16 C 1.737249 4.233737 7.162075 2.932752 4.268477 17 C 1.714649 6.346258 9.526209 4.977268 5.927362 18 C 2.543235 6.358895 8.775636 4.072377 5.347425 19 C 8.188894 11.583014 12.242485 7.976889 9.179140 20 C 3.982879 7.642661 9.472171 4.749097 6.060094 21 C 4.699298 8.734386 10.829243 6.071734 7.053815 22 C 6.073852 9.959729 11.624693 6.958685 7.964590 23 C 6.764698 10.225750 11.204478 6.763509 8.011903 24 C 6.297186 9.316404 9.899017 5.607060 7.152091 25 C 4.981851 7.997049 8.962593 4.469181 6.128529 26 C 5.267916 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035932 4.683780 29 C 7.843983 3.617370 2.352932 4.949672 5.156108 30 C 6.931674 2.343710 3.610207 4.799895 4.715286 31 C 5.611304 1.354449 4.068829 3.688062 3.682867 32 H 8.006222 6.920100 6.824040 4.796507 3.125377 33 H 6.777311 3.412990 5.101472 4.320132 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249231 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257164 10.606046 6.041049 6.850888 37 H 4.423487 8.746144 11.360698 6.574310 7.303586 38 H 6.770154 10.822060 12.673475 7.979715 8.812368 39 H 7.122451 9.755191 9.735954 5.795241 7.480238 40 H 4.926379 7.377062 7.952766 3.622211 5.632554 41 H 6.561039 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994052 6.125552 43 H 7.374026 2.555508 4.510054 5.769469 5.444451 44 H 4.150912 2.316400 6.159086 3.361913 2.072228 45 H 3.497175 3.845950 6.772778 2.721316 2.044502 46 H 4.208565 4.651743 5.471375 2.630549 5.189756 47 H 3.463580 4.388965 6.572919 3.945718 5.962609 48 H 4.611340 3.467618 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452120 6.445467 0.000000 9 N 9.194081 11.289227 7.632528 0.000000 10 C 1.321798 1.358184 5.749141 9.975076 0.000000 11 C 2.203554 1.322365 5.676364 11.356426 2.087228 12 C 2.434862 3.603310 3.376454 10.049231 3.473816 13 C 3.298083 4.422534 2.970542 10.011832 4.295819 14 C 4.612015 5.903614 2.477601 10.051375 5.733516 15 C 5.743588 6.945543 3.172203 10.364950 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038071 8.044175 2.306734 7.760540 7.353783 18 C 5.252282 7.378223 1.378668 6.862484 6.559774 19 C 8.260731 10.412961 6.486680 1.163207 9.126257 20 C 5.642884 7.882520 2.462903 5.393134 6.868960 21 C 6.554737 8.806553 3.732655 4.832391 7.735563 22 C 7.280034 9.531829 4.877854 3.510297 8.354281 23 C 7.206601 9.422258 5.089872 2.592218 8.190300 24 C 6.385028 8.561749 4.252118 3.510859 7.372463 25 C 5.551909 7.754342 2.871215 4.833520 6.671793 26 C 4.023904 4.382673 4.427093 11.345555 4.659748 27 C 4.398061 4.502544 5.182016 11.509319 4.788067 28 C 5.483848 5.080343 6.531503 12.822276 5.635614 29 C 6.176454 5.530722 7.208145 13.915483 6.306662 30 C 5.916748 5.429097 6.690576 13.790396 6.209216 31 C 4.909437 4.874146 5.366030 12.572105 5.435010 32 H 2.101052 2.151162 6.370086 9.682594 1.081941 33 H 3.232416 2.149299 6.169750 12.299368 3.147101 34 H 3.261644 5.056525 1.907529 8.163359 4.409267 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908181 8.932336 3.350784 7.717404 8.207325 37 H 6.921446 9.124479 4.073541 5.635896 8.124779 38 H 8.109790 10.340654 5.835955 3.493170 9.151525 39 H 6.645548 8.712921 4.891964 3.494528 7.514842 40 H 5.142504 7.241841 2.525471 5.647407 6.240715 41 H 4.189400 4.576461 4.923847 10.699615 4.596008 42 H 7.124365 6.257621 8.281162 14.916467 7.132389 43 H 6.713664 6.094984 7.452701 14.704882 6.976481 44 H 3.262708 3.955246 4.086050 10.978986 4.118073 45 H 2.525013 4.187244 2.767008 9.223774 3.752450 46 H 5.647715 6.984993 2.990157 9.638248 6.683350 47 H 6.642694 7.932483 3.470411 10.546362 7.752713 48 H 6.086790 6.954804 4.179245 11.326961 6.993730 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901004 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969526 2.522589 1.504339 2.481252 17 C 7.214485 4.789555 4.817746 3.915583 4.672557 18 C 6.680888 4.387784 4.270167 3.670775 4.346705 19 C 10.393948 8.972061 8.928115 8.919971 9.263382 20 C 7.399994 5.369003 5.282847 4.933550 5.478300 21 C 8.386615 6.411870 6.528369 6.146311 6.769077 22 C 9.268711 7.491997 7.594966 7.344612 7.885200 23 C 9.275062 7.683406 7.629075 7.543387 7.934274 24 C 8.392743 6.839698 6.597973 6.599051 6.872932 25 C 7.414288 5.641195 5.342752 5.237076 5.562503 26 C 3.319163 2.518453 1.525002 2.538019 2.997949 27 C 3.751908 3.587975 2.534604 3.622778 3.664328 28 C 4.416136 4.729767 3.809702 4.770121 4.655324 29 C 4.715270 5.090069 4.354538 5.125933 5.093480 30 C 4.372315 4.400176 3.851719 4.424445 4.634197 31 C 3.676386 3.114031 2.564716 3.127938 3.614973 32 H 3.132196 4.460723 5.220261 6.637591 7.643310 33 H 1.081055 2.858750 3.601245 4.874322 5.925283 34 H 4.413560 2.665744 1.923670 2.470586 3.066011 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131659 5.747479 5.877039 4.951741 5.671680 37 H 8.625512 6.564889 6.820700 6.312894 7.046800 38 H 10.103826 8.352754 8.556520 8.275332 8.863586 39 H 8.645593 7.296873 6.939115 7.074751 7.214811 40 H 6.868854 5.155135 4.627110 4.613644 4.791230 41 H 4.046720 3.828658 2.726203 3.862673 3.817610 42 H 5.547965 6.138368 5.438428 6.176509 6.056795 43 H 5.013802 5.081043 4.701132 5.099704 5.346587 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178950 46 H 6.091054 4.227280 2.788534 2.170420 1.092464 47 H 6.849702 4.710597 3.515007 2.171285 1.092981 48 H 5.882897 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327709 5.206822 4.270279 1.429010 2.800917 24 C 5.545463 4.944574 3.764667 2.452433 2.425319 25 C 4.161917 3.764109 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756189 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546681 30 C 5.875430 8.224401 7.967952 12.731051 9.097489 31 C 4.534315 6.862765 6.616150 11.491817 7.770046 32 H 6.777147 7.955816 7.073291 8.927409 7.172795 33 H 5.731591 7.623507 7.225560 11.306801 8.092716 34 H 2.423632 4.173432 3.158320 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829014 2.741457 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187452 5.883540 4.634031 2.675956 3.408612 40 H 3.784443 4.035256 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753094 6.897771 42 H 7.643366 10.059191 9.629702 13.924448 10.616715 43 H 6.521784 8.787392 8.671919 13.627368 9.876297 44 H 3.380024 5.139821 5.009009 9.885451 6.130858 45 H 2.556541 3.927152 3.540186 8.132905 4.485792 46 H 2.766994 4.796207 4.187644 8.573817 5.083992 47 H 2.690436 4.482117 4.395358 9.435812 5.582032 48 H 3.436360 5.706862 5.403215 10.241550 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036470 9.077446 9.031274 7.922571 6.712397 27 C 8.698272 9.605496 9.359303 8.137013 7.052982 28 C 10.081524 10.988723 10.717731 9.473261 8.413854 29 C 10.846822 11.853700 11.708772 10.518612 9.377772 30 C 10.332345 11.439374 11.457456 10.361848 9.131781 31 C 8.978978 10.110006 10.189889 9.146956 7.885057 32 H 7.948454 8.400367 8.132941 7.369576 6.859089 33 H 9.105671 10.072781 10.137530 9.239078 8.180531 34 H 5.103334 5.998936 5.846433 4.729979 3.535832 35 H 6.804414 8.074364 8.403206 7.546283 6.171290 36 H 2.932194 4.252799 5.275703 5.288972 4.291938 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247785 9.040379 8.663090 7.389034 6.406327 42 H 11.923892 12.919667 12.745668 11.534802 10.415955 43 H 11.065109 12.224335 12.325168 11.275115 10.012331 44 H 7.095342 8.254079 8.567405 7.791203 6.554832 45 H 5.426132 6.526797 6.825765 6.107359 4.917498 46 H 6.440752 7.428330 7.307559 6.150631 4.920063 47 H 6.779493 7.936264 8.091759 7.127046 5.814699 48 H 7.831981 8.935014 8.935033 7.822227 6.540012 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627971 5.616669 6.436678 7.198434 7.207981 33 H 3.174171 3.707454 4.121328 4.109446 3.623709 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600774 10.033371 9.220645 37 H 8.340742 9.143962 10.514581 11.166451 10.527486 38 H 10.055765 10.629480 12.015072 12.850781 12.390346 39 H 8.144751 8.174168 9.455707 10.593238 10.578473 40 H 5.893512 6.117442 7.455316 8.467919 8.313855 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996891 4.937644 4.995529 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324187 3.653435 4.731990 5.436514 5.219839 47 H 4.007345 4.726429 5.637063 5.957006 5.402466 48 H 2.666408 3.192195 3.926364 4.232195 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472042 0.000000 33 H 3.117169 4.163172 0.000000 34 H 4.434974 5.040323 4.990453 0.000000 35 H 2.835357 7.123707 4.775676 3.474753 0.000000 36 H 7.860922 8.760492 8.544683 5.216189 5.207827 37 H 9.150399 8.403801 9.278461 5.631676 6.818143 38 H 11.044746 9.155407 10.910897 7.022416 8.942668 39 H 9.441236 7.423574 9.517844 5.019221 8.084088 40 H 7.126866 6.494808 7.597407 2.752253 5.630490 41 H 3.369651 5.280825 4.269640 3.172574 4.523807 42 H 3.390748 7.979688 4.876530 6.933496 6.066636 43 H 2.136503 7.996105 4.120421 6.556915 4.579107 44 H 2.813042 5.156232 2.674041 3.644859 2.556623 45 H 4.109389 4.602900 3.785351 2.558478 3.022906 46 H 4.246922 7.426669 6.270256 2.646014 3.063027 47 H 4.426128 8.601577 6.839901 3.874279 2.512201 48 H 3.062287 7.887488 5.749384 3.741838 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312230 0.000000 38 H 4.712222 2.456521 0.000000 39 H 6.302907 4.960175 4.306913 0.000000 40 H 4.764140 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804194 10.086088 7.324580 5.426027 42 H 11.096123 12.249502 13.922130 11.567819 9.485760 43 H 9.734635 11.177290 13.144218 11.543754 9.235810 44 H 6.030730 7.107284 9.061362 8.306327 6.113527 45 H 4.832536 5.528682 7.345078 6.678591 4.606682 46 H 5.807127 6.876375 8.453260 6.377321 4.041505 47 H 5.372225 6.965038 8.864991 7.545713 5.158371 48 H 6.703007 8.111958 9.924058 8.087235 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538487 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494521 6.390637 6.054388 4.766712 4.410452 47 H 4.896113 6.870053 5.981434 4.905119 4.824665 48 H 3.557314 5.128276 4.538818 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693279546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000013 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1914. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1914. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2464 2217. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000007 0.000000716 0.000000318 2 9 0.000000340 0.000001092 0.000000674 3 9 -0.000000429 0.000000344 -0.000000116 4 8 -0.000000138 -0.000000064 -0.000000041 5 7 0.000000713 -0.000000174 0.000000452 6 7 0.000000679 -0.000000531 0.000000086 7 7 0.000001132 -0.000000448 0.000000405 8 7 -0.000000188 0.000000048 -0.000000055 9 7 -0.000000445 -0.000002029 -0.000001172 10 6 0.000000930 -0.000000807 0.000000292 11 6 0.000000845 -0.000000235 0.000000454 12 6 0.000000514 0.000000233 0.000000389 13 6 0.000000016 0.000000311 0.000000161 14 6 -0.000000170 0.000000668 0.000000160 15 6 -0.000000654 0.000000815 -0.000000041 16 6 -0.000000133 0.000000442 0.000000159 17 6 -0.000000020 0.000000247 0.000000114 18 6 -0.000000107 -0.000000038 -0.000000171 19 6 -0.000000185 -0.000001826 -0.000000796 20 6 -0.000000201 -0.000000483 -0.000000348 21 6 -0.000000060 -0.000000653 -0.000000331 22 6 -0.000000252 -0.000000999 -0.000000461 23 6 -0.000000343 -0.000001268 -0.000000821 24 6 -0.000000422 -0.000001117 -0.000000896 25 6 -0.000000443 -0.000000688 -0.000000568 26 6 -0.000000039 0.000000539 0.000000189 27 6 -0.000000216 0.000000346 0.000000029 28 6 -0.000000257 0.000000541 0.000000069 29 6 -0.000000110 0.000000902 0.000000326 30 6 0.000000073 0.000001097 0.000000548 31 6 0.000000124 0.000000899 0.000000467 32 1 0.000001018 -0.000001117 0.000000120 33 1 0.000000905 0.000000210 0.000000599 34 1 -0.000000169 -0.000000117 -0.000000179 35 1 -0.000000026 0.000000935 0.000000384 36 1 0.000000002 0.000000276 0.000000118 37 1 0.000000130 -0.000000497 -0.000000124 38 1 0.000000017 -0.000001202 -0.000000481 39 1 -0.000000583 -0.000001317 -0.000000939 40 1 -0.000000493 -0.000000597 -0.000000547 41 1 -0.000000335 0.000000060 -0.000000176 42 1 -0.000000147 0.000001050 0.000000362 43 1 0.000000205 0.000001390 0.000000722 44 1 0.000000638 0.000000460 0.000000599 45 1 0.000000528 0.000000038 0.000000307 46 1 -0.000000784 0.000000536 -0.000000236 47 1 -0.000000777 0.000001032 -0.000000022 48 1 -0.000000678 0.000000981 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002029 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000038 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= 3.68D-11 DEPred=-5.94D-12 R=-6.20D+00 Trust test=-6.20D+00 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-2.89292407D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235425D-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 3.28292 0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 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2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 -0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01324 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-1.258525D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979385 6.699119 2 9 0 -1.993587 10.817065 2.790059 3 9 0 2.391068 9.345634 -0.041706 4 8 0 1.083792 8.428313 4.480284 5 7 0 1.110963 11.214344 5.090829 6 7 0 2.125212 10.941049 5.939626 7 7 0 2.681808 12.650497 4.565853 8 7 0 -0.489285 7.380117 6.492280 9 7 0 3.766242 4.199942 11.972470 10 6 0 3.039722 11.827054 5.584923 11 6 0 1.460341 12.231162 4.281553 12 6 0 -0.109730 10.439022 5.114063 13 6 0 -0.053229 9.196322 4.182438 14 6 0 -1.352503 8.344425 4.379587 15 6 0 -1.369616 7.119281 3.455855 16 6 0 -1.475251 7.895617 5.810160 17 6 0 -2.183640 7.277649 8.054228 18 6 0 -0.864004 7.030442 7.772139 19 6 0 2.981169 4.681997 11.262305 20 6 0 0.123672 6.433773 8.681940 21 6 0 -0.110559 6.363018 10.063669 22 6 0 0.820041 5.787193 10.912886 23 6 0 2.016357 5.273851 10.389999 24 6 0 2.265958 5.345838 9.012369 25 6 0 1.325544 5.921069 8.171993 26 6 0 0.071670 9.646019 2.730610 27 6 0 1.188201 9.284992 1.974451 28 6 0 1.302790 9.709719 0.659447 29 6 0 0.338846 10.493378 0.044090 30 6 0 -0.779694 10.860659 0.785679 31 6 0 -0.892157 10.436135 2.099932 32 1 0 3.997092 11.883992 6.085720 33 1 0 0.802756 12.631556 3.522642 34 1 0 0.898805 7.980888 5.329980 35 1 0 -2.210903 8.979290 4.143890 36 1 0 -2.733836 7.069990 8.960795 37 1 0 -1.020661 6.776418 10.485647 38 1 0 0.630860 5.739930 11.979855 39 1 0 3.190942 4.948842 8.607963 40 1 0 1.514067 5.969942 7.105437 41 1 0 1.960914 8.672301 2.421526 42 1 0 0.461925 10.806423 -0.986575 43 1 0 -1.566287 11.471870 0.357104 44 1 0 -0.941645 11.087927 4.835970 45 1 0 -0.251924 10.115145 6.146427 46 1 0 -0.489833 6.497036 3.635494 47 1 0 -2.264922 6.519248 3.637497 48 1 0 -1.371374 7.427254 2.407453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927245 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639108 4.246559 4.795711 0.000000 5 N 5.446916 3.884534 5.610139 2.852275 0.000000 6 N 5.938297 5.186487 6.196156 3.086758 1.350499 7 N 7.632949 5.326748 5.677697 4.515287 2.192189 8 N 2.556056 5.270862 7.406259 2.760691 4.384764 9 N 9.349248 12.699552 13.141906 9.011521 10.178867 10 C 7.218614 5.845130 6.183620 4.073983 2.083184 11 C 6.596217 4.019185 5.280444 3.826610 1.345701 12 C 4.088703 3.015432 5.833647 2.422627 1.446290 13 C 4.036804 2.886263 4.882651 1.404054 2.500585 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715549 3.808704 5.597529 2.963482 5.059244 16 C 1.737248 4.233738 7.162074 2.932752 4.268475 17 C 1.714648 6.346263 9.526209 4.977269 5.927369 18 C 2.543235 6.358898 8.775636 4.072378 5.347424 19 C 8.188896 11.583014 12.242484 7.976887 9.179126 20 C 3.982879 7.642663 9.472170 4.749098 6.060089 21 C 4.699297 8.734400 10.829254 6.071747 7.053838 22 C 6.073851 9.959740 11.624703 6.958695 7.964606 23 C 6.764700 10.225750 11.204477 6.763508 8.011892 24 C 6.297188 9.316393 9.899004 5.607045 7.152052 25 C 4.981853 7.997038 8.962580 4.469164 6.128489 26 C 5.267919 2.374904 3.627062 2.359780 3.018345 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595379 4.078214 1.344813 4.035933 4.683785 29 C 7.843985 3.617370 2.352932 4.949672 5.156115 30 C 6.931677 2.343710 3.610208 4.799896 4.715293 31 C 5.611309 1.354449 4.068829 3.688062 3.682874 32 H 8.006219 6.920112 6.824070 4.796505 3.125377 33 H 6.777334 3.413003 5.101431 4.320106 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249222 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257170 10.606046 6.041051 6.850896 37 H 4.423485 8.746169 11.360718 6.574333 7.303633 38 H 6.770152 10.822078 12.673491 7.979732 8.812400 39 H 7.122454 9.755172 9.735931 5.795216 7.480178 40 H 4.926384 7.377041 7.952741 3.622175 5.632486 41 H 6.561039 4.513746 2.589579 2.251080 3.782800 42 H 8.877449 4.504732 2.597744 5.994053 6.125560 43 H 7.374030 2.555509 4.510054 5.769469 5.444459 44 H 4.150933 2.316398 6.159082 3.361913 2.072229 45 H 3.497184 3.845945 6.772780 2.721318 2.044502 46 H 4.208558 4.651740 5.471371 2.630551 5.189754 47 H 3.463568 4.388964 6.572917 3.945720 5.962608 48 H 4.611334 3.467615 4.882062 3.365500 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452107 6.445453 0.000000 9 N 9.194058 11.289192 7.632529 0.000000 10 C 1.321798 1.358184 5.749126 9.975040 0.000000 11 C 2.203554 1.322366 5.676354 11.356402 2.087228 12 C 2.434862 3.603310 3.376455 10.049230 3.473816 13 C 3.298088 4.422529 2.970542 10.011832 4.295820 14 C 4.612014 5.903611 2.477602 10.051377 5.733514 15 C 5.743591 6.945537 3.172207 10.364956 6.792519 16 C 4.717493 6.437260 1.305051 8.894117 5.990986 17 C 6.038066 8.044181 2.306733 7.760541 7.353779 18 C 5.252272 7.378216 1.378668 6.862485 6.559762 19 C 8.260709 10.412929 6.486681 1.163207 9.126223 20 C 5.642870 7.882506 2.462903 5.393135 6.868941 21 C 6.554752 8.806572 3.732659 4.832391 7.735576 22 C 7.280043 9.531839 4.877857 3.510297 8.354287 23 C 7.206581 9.422230 5.089873 2.592218 8.190270 24 C 6.384978 8.561687 4.252116 3.510859 7.372399 25 C 5.551858 7.754283 2.871211 4.833520 6.671731 26 C 4.023918 4.382673 4.427092 11.345554 4.659759 27 C 4.398081 4.502538 5.182016 11.509318 4.788081 28 C 5.483871 5.080342 6.531502 12.822275 5.635633 29 C 6.176475 5.530729 7.208145 13.915482 6.306683 30 C 5.916765 5.429110 6.690577 13.790395 6.209236 31 C 4.909450 4.874155 5.366030 12.572104 5.435025 32 H 2.101052 2.151162 6.370068 9.682548 1.081941 33 H 3.232416 2.149299 6.169744 12.299348 3.147101 34 H 3.261640 5.056505 1.907528 8.163359 4.409254 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908177 8.932345 3.350784 7.717408 8.207323 37 H 6.921486 9.124530 4.073547 5.635895 8.124822 38 H 8.109815 10.340685 5.835959 3.493171 9.151550 39 H 6.645475 8.712827 4.891960 3.494529 7.514748 40 H 5.142423 7.241749 2.525465 5.647407 6.240621 41 H 4.189419 4.576447 4.923846 10.699614 4.596018 42 H 7.124387 6.257630 8.281162 14.916466 7.132412 43 H 6.713679 6.095001 7.452702 14.704881 6.976501 44 H 3.262705 3.955250 4.086056 10.978988 4.118073 45 H 2.525007 4.187244 2.767008 9.223777 3.752447 46 H 5.647719 6.984981 2.990161 9.638257 6.683348 47 H 6.642695 7.932478 3.470414 10.546369 7.752711 48 H 6.086798 6.954800 4.179249 11.326968 6.993735 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392782 1.554162 0.000000 14 C 4.798794 2.543870 1.566112 0.000000 15 C 5.900996 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214496 4.789566 4.817749 3.915583 4.672552 18 C 6.680887 4.387791 4.270169 3.670776 4.346704 19 C 10.393927 8.972061 8.928114 8.919973 9.263387 20 C 7.399987 5.369007 5.282848 4.933551 5.478302 21 C 8.386639 6.411896 6.528383 6.146316 6.769074 22 C 9.268727 7.492018 7.594978 7.344616 7.885199 23 C 9.275044 7.683407 7.629075 7.543388 7.934279 24 C 8.392694 6.839678 6.597961 6.599049 6.872942 25 C 7.414240 5.641174 5.342738 5.237073 5.562513 26 C 3.319155 2.518453 1.525002 2.538018 2.997947 27 C 3.751892 3.587976 2.534604 3.622778 3.664326 28 C 4.416123 4.729767 3.809702 4.770120 4.655322 29 C 4.715266 5.090069 4.354538 5.125933 5.093478 30 C 4.372319 4.400175 3.851719 4.424445 4.634194 31 C 3.676389 3.114031 2.564716 3.127938 3.614971 32 H 3.132196 4.460722 5.220264 6.637589 7.643312 33 H 1.081055 2.858751 3.601232 4.874319 5.925271 34 H 4.413541 2.665743 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131674 5.747491 5.877043 4.951740 5.671674 37 H 8.625565 6.564935 6.820726 6.312902 7.046793 38 H 10.103860 8.352786 8.556538 8.275337 8.863582 39 H 8.645518 7.296838 6.939093 7.074747 7.214826 40 H 6.868776 5.155091 4.627080 4.613638 4.791248 41 H 4.046698 3.828658 2.726203 3.862672 3.817609 42 H 5.547962 6.138367 5.438428 6.176509 6.056793 43 H 5.013811 5.081042 4.701132 5.099704 5.346584 44 H 2.717334 1.091099 2.189647 2.811386 4.223509 45 H 3.299566 1.091280 2.177376 2.732846 4.178949 46 H 6.091040 4.227280 2.788534 2.170420 1.092464 47 H 6.849697 4.710597 3.515007 2.171285 1.092981 48 H 5.882890 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699282 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028543 2.502848 3.717706 1.403228 22 C 5.979266 4.406300 3.774383 2.452352 2.424895 23 C 6.327709 5.206823 4.270279 1.429011 2.800918 24 C 5.545462 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764113 2.486908 3.718390 1.402643 26 C 3.865294 6.247920 5.756191 10.290604 6.763102 27 C 4.872063 7.236188 6.550398 10.519816 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992561 8.553450 12.907454 9.546682 30 C 5.875431 8.224404 7.967954 12.731051 9.097490 31 C 4.534316 6.862769 6.616152 11.491817 7.770048 32 H 6.777138 7.955807 7.073274 8.927366 7.172770 33 H 5.731594 7.623526 7.225565 11.306784 8.092714 34 H 2.423631 4.173433 3.158320 7.100099 3.772271 35 H 2.119431 4.264630 4.333167 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607628 2.940729 37 H 4.829020 2.741450 2.729871 4.583060 2.163392 38 H 6.866427 5.069175 4.648109 2.675454 3.408065 39 H 6.187450 5.883545 4.634032 2.675957 3.408612 40 H 3.784440 4.035262 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924448 10.616716 43 H 6.521786 8.787396 8.671921 13.627368 9.876298 44 H 3.380033 5.139840 5.009022 9.885454 6.130868 45 H 2.556542 3.927163 3.540193 8.132908 4.485799 46 H 2.766994 4.796202 4.187644 8.573825 5.083995 47 H 2.690435 4.482108 4.395356 9.435818 5.582033 48 H 3.436360 5.706857 5.403216 10.241556 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036483 9.077457 9.031274 7.922559 6.712384 27 C 8.698285 9.605506 9.359302 8.137000 7.052968 28 C 10.081536 10.988733 10.717731 9.473249 8.413841 29 C 10.846834 11.853710 11.708772 10.518600 9.377760 30 C 10.332358 11.439385 11.457456 10.361837 9.131769 31 C 8.978992 10.110017 10.189890 9.146944 7.885045 32 H 7.948461 8.400366 8.132902 7.369502 6.859020 33 H 9.105699 10.072801 10.137517 9.239034 8.180489 34 H 5.103346 5.998945 5.846432 4.729966 3.535816 35 H 6.804419 8.074367 8.403207 7.546279 6.171287 36 H 2.932188 4.252795 5.275706 5.288979 4.291945 37 H 1.085012 2.132904 3.389739 3.875431 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247796 9.040389 8.663089 7.389020 6.406312 42 H 11.923904 12.919678 12.745668 11.534790 10.415943 43 H 11.065122 12.224346 12.325168 11.275104 10.012320 44 H 7.095373 8.254104 8.567409 7.791188 6.554816 45 H 5.426161 6.526822 6.825769 6.107342 4.917478 46 H 6.440749 7.428330 7.307565 6.150644 4.920076 47 H 6.779482 7.936257 8.091764 7.127061 5.814715 48 H 7.831979 8.935015 8.935038 7.822237 6.540021 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627986 5.616689 6.436705 7.198462 7.208005 33 H 3.174151 3.707419 4.121293 4.109421 3.623699 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302190 8.312497 9.600775 10.033373 9.220649 37 H 8.340766 9.143985 10.514603 11.166474 10.527510 38 H 10.055782 10.629497 12.015089 12.850799 12.390364 39 H 8.144729 8.174145 9.455684 10.593217 10.578453 40 H 5.893485 6.117414 7.455290 8.467895 8.313832 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995524 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324184 3.653431 4.731985 5.436510 5.219835 47 H 4.007344 4.726428 5.637061 5.957004 5.402464 48 H 2.666407 3.192195 3.926363 4.232193 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472059 0.000000 33 H 3.117163 4.163172 0.000000 34 H 4.434974 5.040312 4.990432 0.000000 35 H 2.835358 7.123707 4.775682 3.474752 0.000000 36 H 7.860926 8.760483 8.544706 5.216190 5.207826 37 H 9.150424 8.403839 9.278519 5.631696 6.818152 38 H 11.044764 9.155427 10.910935 7.022431 8.942674 39 H 9.441215 7.423469 9.517774 5.019200 8.084082 40 H 7.126842 6.494708 7.597334 2.752217 5.630483 41 H 3.369651 5.280843 4.269601 3.172575 4.523807 42 H 3.390748 7.979719 4.876506 6.933496 6.066637 43 H 2.136503 7.996129 4.120421 6.556915 4.579108 44 H 2.813039 5.156231 2.674052 3.644859 2.556627 45 H 4.109387 4.602895 3.785357 2.558479 3.022899 46 H 4.246919 7.426668 6.270236 2.646019 3.063027 47 H 4.426127 8.601575 6.839894 3.874282 2.512202 48 H 3.062284 7.887496 5.749369 3.741843 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312213 0.000000 38 H 4.712215 2.456519 0.000000 39 H 6.302916 4.960174 4.306913 0.000000 40 H 4.764152 4.301287 4.959124 2.472274 0.000000 41 H 8.207930 8.804215 10.086105 7.324556 5.425997 42 H 11.096124 12.249525 13.922148 11.567797 9.485737 43 H 9.734639 11.177314 13.144236 11.543734 9.235789 44 H 6.030750 7.107334 9.061399 8.306297 6.113492 45 H 4.832548 5.528732 7.345113 6.678560 4.606640 46 H 5.807121 6.876368 8.453256 6.377339 4.041528 47 H 5.372215 6.965018 8.864978 7.545737 5.158401 48 H 6.703001 8.111954 9.924056 8.087248 5.702682 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538483 0.000000 45 H 4.566546 7.201886 6.089706 1.771813 0.000000 46 H 3.494518 6.390632 6.054384 4.766714 4.410454 47 H 4.896112 6.870051 5.981432 4.905123 4.824662 48 H 3.557314 5.128274 4.538815 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1694951992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000020 -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 4.22D-15 for 1282. Iteration 1 A*A^-1 deviation from orthogonality is 3.85D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1282. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2820 2699. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000036 0.000000710 0.000000302 2 9 0.000000276 0.000001111 0.000000673 3 9 -0.000000459 0.000000359 -0.000000107 4 8 -0.000000156 -0.000000026 -0.000000191 5 7 0.000000648 -0.000000206 0.000000247 6 7 0.000000818 -0.000000579 0.000000287 7 7 0.000000979 -0.000000567 0.000000417 8 7 -0.000000260 0.000000089 -0.000000158 9 7 -0.000000440 -0.000002038 -0.000001162 10 6 0.000000934 -0.000000763 0.000000161 11 6 0.000000988 0.000000032 0.000000571 12 6 0.000000461 0.000000105 0.000000370 13 6 0.000000059 0.000000354 0.000000157 14 6 -0.000000199 0.000000662 0.000000200 15 6 -0.000000599 0.000000795 -0.000000012 16 6 -0.000000011 0.000000409 0.000000077 17 6 -0.000000071 0.000000277 0.000000105 18 6 -0.000000168 -0.000000047 -0.000000080 19 6 -0.000000406 -0.000001692 -0.000001011 20 6 -0.000000176 -0.000000494 -0.000000248 21 6 -0.000000030 -0.000000641 -0.000000323 22 6 0.000000025 -0.000001096 -0.000000566 23 6 -0.000000359 -0.000001273 -0.000000727 24 6 -0.000000481 -0.000001147 -0.000000699 25 6 -0.000000359 -0.000000775 -0.000000541 26 6 -0.000000016 0.000000530 0.000000266 27 6 -0.000000202 0.000000352 0.000000007 28 6 -0.000000236 0.000000514 0.000000108 29 6 -0.000000119 0.000000925 0.000000333 30 6 0.000000106 0.000001094 0.000000484 31 6 0.000000146 0.000000901 0.000000483 32 1 0.000000992 -0.000001131 0.000000101 33 1 0.000000891 0.000000182 0.000000635 34 1 -0.000000168 -0.000000161 -0.000000130 35 1 -0.000000047 0.000000929 0.000000382 36 1 0.000000055 0.000000261 0.000000140 37 1 0.000000119 -0.000000433 -0.000000133 38 1 0.000000028 -0.000001164 -0.000000512 39 1 -0.000000631 -0.000001337 -0.000000939 40 1 -0.000000534 -0.000000605 -0.000000600 41 1 -0.000000314 0.000000051 -0.000000174 42 1 -0.000000145 0.000001040 0.000000376 43 1 0.000000198 0.000001383 0.000000735 44 1 0.000000636 0.000000474 0.000000550 45 1 0.000000529 0.000000063 0.000000375 46 1 -0.000000799 0.000000539 -0.000000245 47 1 -0.000000792 0.000001031 -0.000000015 48 1 -0.000000677 0.000001003 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002038 RMS 0.000000606 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 0.000000033 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= -1.59D-11 DEPred=-1.26D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-2.24106273D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85603 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 -0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 -0.00000 0.00000 0.00000 0.00000 2.14388 A41 2.15706 0.00000 0.00000 -0.00000 -0.00000 2.15705 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 0.00000 -0.00000 -0.00000 2.24930 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11524 0.00000 0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09904 -0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.11967 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11911 0.00000 0.00000 0.00000 0.00000 2.11911 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08132 A81 2.08307 0.00000 0.00000 0.00000 0.00000 2.08307 A82 2.05228 -0.00000 0.00000 -0.00000 -0.00000 2.05228 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14198 0.00000 0.00000 0.00000 0.00000 3.14198 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11675 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11245 -0.00000 0.00000 0.00000 0.00000 -3.11245 D5 1.28153 -0.00000 0.00000 -0.00000 -0.00000 1.28153 D6 -0.82131 0.00000 0.00000 0.00000 0.00000 -0.82131 D7 -2.92051 -0.00000 0.00000 0.00000 0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11641 -0.00000 0.00000 0.00000 0.00000 3.11642 D10 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D11 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D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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=-9.900135D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965471 7.979388 6.699118 2 9 0 -1.993586 10.817060 2.790059 3 9 0 2.391078 9.345644 -0.041700 4 8 0 1.083795 8.428311 4.480285 5 7 0 1.110955 11.214348 5.090828 6 7 0 2.125217 10.941051 5.939610 7 7 0 2.681782 12.650524 4.565855 8 7 0 -0.489284 7.380110 6.492278 9 7 0 3.766234 4.199928 11.972470 10 6 0 3.039715 11.827069 5.584909 11 6 0 1.460315 12.231182 4.281564 12 6 0 -0.109731 10.439017 5.114066 13 6 0 -0.053227 9.196319 4.182439 14 6 0 -1.352499 8.344419 4.379584 15 6 0 -1.369607 7.119275 3.455853 16 6 0 -1.475248 7.895612 5.810158 17 6 0 -2.183637 7.277654 8.054228 18 6 0 -0.864003 7.030442 7.772138 19 6 0 2.981163 4.681986 11.262305 20 6 0 0.123673 6.433771 8.681939 21 6 0 -0.110543 6.363050 10.063673 22 6 0 0.820055 5.787223 10.912890 23 6 0 2.016353 5.273843 10.389999 24 6 0 2.265938 5.345796 9.012363 25 6 0 1.325527 5.921030 8.171987 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188208 9.284995 1.974455 28 6 0 1.302798 9.709724 0.659452 29 6 0 0.338854 10.493382 0.044094 30 6 0 -0.779689 10.860659 0.785681 31 6 0 -0.892153 10.436134 2.099933 32 1 0 3.997090 11.884009 6.085696 33 1 0 0.802717 12.631581 3.522667 34 1 0 0.898809 7.980883 5.329979 35 1 0 -2.210900 8.979282 4.143885 36 1 0 -2.733832 7.069997 8.960796 37 1 0 -1.020630 6.776482 10.485653 38 1 0 0.630887 5.739987 11.979863 39 1 0 3.190909 4.948771 8.607955 40 1 0 1.514037 5.969878 7.105428 41 1 0 1.960921 8.672306 2.421530 42 1 0 0.461933 10.806428 -0.986570 43 1 0 -1.566283 11.471868 0.357106 44 1 0 -0.941652 11.087917 4.835976 45 1 0 -0.251920 10.115138 6.146431 46 1 0 -0.489823 6.497031 3.635494 47 1 0 -2.264912 6.519240 3.637492 48 1 0 -1.371362 7.427248 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927239 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795710 0.000000 5 N 5.446909 3.884528 5.610136 2.852281 0.000000 6 N 5.938300 5.186481 6.196134 3.086754 1.350499 7 N 7.632941 5.326735 5.677702 4.515304 2.192189 8 N 2.556056 5.270861 7.406259 2.760692 4.384770 9 N 9.349247 12.699552 13.141907 9.011522 10.178879 10 C 7.218613 5.845120 6.183602 4.073988 2.083184 11 C 6.596204 4.019174 5.280460 3.826628 1.345701 12 C 4.088694 3.015433 5.833647 2.422627 1.446290 13 C 4.036801 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848502 15 C 3.715554 3.808706 5.597530 2.963480 5.059244 16 C 1.737249 4.233737 7.162075 2.932752 4.268477 17 C 1.714649 6.346259 9.526209 4.977268 5.927364 18 C 2.543235 6.358896 8.775636 4.072377 5.347425 19 C 8.188894 11.583014 12.242485 7.976888 9.179137 20 C 3.982879 7.642661 9.472171 4.749097 6.060093 21 C 4.699298 8.734387 10.829245 6.071735 7.053817 22 C 6.073852 9.959730 11.624694 6.958686 7.964591 23 C 6.764699 10.225749 11.204478 6.763509 8.011901 24 C 6.297186 9.316402 9.899015 5.607058 7.152085 25 C 4.981851 7.997047 8.962591 4.469178 6.128523 26 C 5.267917 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595378 4.078214 1.344813 4.035932 4.683780 29 C 7.843984 3.617370 2.352932 4.949672 5.156109 30 C 6.931674 2.343710 3.610207 4.799895 4.715287 31 C 5.611305 1.354449 4.068829 3.688062 3.682868 32 H 8.006223 6.920101 6.824042 4.796507 3.125377 33 H 6.777314 3.412991 5.101469 4.320130 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249230 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257165 10.606046 6.041050 6.850890 37 H 4.423487 8.746147 11.360700 6.574313 7.303591 38 H 6.770154 10.822062 12.673477 7.979717 8.812372 39 H 7.122451 9.755189 9.735951 5.795238 7.480230 40 H 4.926380 7.377060 7.952763 3.622206 5.632545 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994052 6.125553 43 H 7.374027 2.555508 4.510054 5.769469 5.444452 44 H 4.150916 2.316400 6.159085 3.361913 2.072228 45 H 3.497177 3.845949 6.772778 2.721317 2.044502 46 H 4.208564 4.651743 5.471375 2.630549 5.189756 47 H 3.463577 4.388965 6.572918 3.945718 5.962609 48 H 4.611339 3.467618 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452118 6.445465 0.000000 9 N 9.194078 11.289223 7.632528 0.000000 10 C 1.321798 1.358184 5.749139 9.975071 0.000000 11 C 2.203554 1.322365 5.676362 11.356422 2.087228 12 C 2.434862 3.603310 3.376454 10.049231 3.473816 13 C 3.298083 4.422534 2.970542 10.011832 4.295819 14 C 4.612015 5.903614 2.477602 10.051376 5.733516 15 C 5.743588 6.945543 3.172204 10.364951 6.792520 16 C 4.717500 6.437264 1.305051 8.894117 5.990992 17 C 6.038072 8.044177 2.306734 7.760540 7.353783 18 C 5.252281 7.378222 1.378668 6.862484 6.559773 19 C 8.260727 10.412957 6.486681 1.163207 9.126252 20 C 5.642882 7.882518 2.462903 5.393134 6.868957 21 C 6.554739 8.806555 3.732656 4.832391 7.735564 22 C 7.280035 9.531830 4.877855 3.510297 8.354282 23 C 7.206598 9.422254 5.089872 2.592218 8.190295 24 C 6.385021 8.561741 4.252118 3.510859 7.372454 25 C 5.551902 7.754334 2.871214 4.833520 6.671785 26 C 4.023905 4.382673 4.427092 11.345555 4.659749 27 C 4.398063 4.502543 5.182016 11.509319 4.788068 28 C 5.483850 5.080343 6.531503 12.822276 5.635616 29 C 6.176456 5.530723 7.208145 13.915482 6.306664 30 C 5.916750 5.429099 6.690576 13.790395 6.209218 31 C 4.909438 4.874147 5.366030 12.572104 5.435011 32 H 2.101052 2.151162 6.370083 9.682587 1.081941 33 H 3.232416 2.149299 6.169749 12.299365 3.147101 34 H 3.261643 5.056523 1.907529 8.163359 4.409265 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908182 8.932338 3.350784 7.717405 8.207326 37 H 6.921451 9.124485 4.073541 5.635896 8.124784 38 H 8.109793 10.340658 5.835955 3.493170 9.151528 39 H 6.645538 8.712909 4.891964 3.494528 7.514829 40 H 5.142493 7.241829 2.525471 5.647407 6.240703 41 H 4.189401 4.576460 4.923847 10.699615 4.596009 42 H 7.124367 6.257623 8.281162 14.916466 7.132392 43 H 6.713665 6.094986 7.452701 14.704882 6.976483 44 H 3.262708 3.955246 4.086051 10.978986 4.118073 45 H 2.525012 4.187244 2.767007 9.223774 3.752450 46 H 5.647716 6.984992 2.990158 9.638250 6.683350 47 H 6.642694 7.932482 3.470411 10.546364 7.752713 48 H 6.086791 6.954803 4.179246 11.326962 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901003 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969526 2.522589 1.504339 2.481252 17 C 7.214487 4.789557 4.817746 3.915583 4.672556 18 C 6.680888 4.387785 4.270167 3.670775 4.346705 19 C 10.393945 8.972061 8.928114 8.919971 9.263383 20 C 7.399993 5.369003 5.282847 4.933551 5.478301 21 C 8.386617 6.411873 6.528370 6.146312 6.769077 22 C 9.268712 7.491999 7.594968 7.344612 7.885200 23 C 9.275059 7.683406 7.629075 7.543387 7.934275 24 C 8.392737 6.839695 6.597971 6.599051 6.872934 25 C 7.414281 5.641192 5.342750 5.237075 5.562505 26 C 3.319162 2.518453 1.525002 2.538019 2.997949 27 C 3.751907 3.587976 2.534604 3.622778 3.664328 28 C 4.416136 4.729767 3.809702 4.770120 4.655323 29 C 4.715270 5.090069 4.354538 5.125933 5.093479 30 C 4.372316 4.400176 3.851719 4.424445 4.634196 31 C 3.676386 3.114031 2.564716 3.127938 3.614973 32 H 3.132195 4.460723 5.220261 6.637591 7.643310 33 H 1.081055 2.858750 3.601244 4.874322 5.925282 34 H 4.413559 2.665744 1.923670 2.470586 3.066011 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131661 5.747481 5.877039 4.951741 5.671679 37 H 8.625518 6.564895 6.820703 6.312895 7.046799 38 H 10.103829 8.352758 8.556522 8.275333 8.863586 39 H 8.645584 7.296868 6.939112 7.074751 7.214814 40 H 6.868844 5.155129 4.627106 4.613643 4.791233 41 H 4.046718 3.828658 2.726203 3.862673 3.817610 42 H 5.547966 6.138368 5.438428 6.176509 6.056795 43 H 5.013804 5.081043 4.701132 5.099703 5.346586 44 H 2.717328 1.091099 2.189647 2.811382 4.223506 45 H 3.299564 1.091280 2.177377 2.732849 4.178950 46 H 6.091053 4.227280 2.788534 2.170420 1.092464 47 H 6.849702 4.710597 3.515007 2.171285 1.092981 48 H 5.882896 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722665 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327709 5.206822 4.270279 1.429011 2.800917 24 C 5.545463 4.944574 3.764667 2.452433 2.425319 25 C 4.161917 3.764110 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756190 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519816 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745429 29 C 6.579276 8.992559 8.553449 12.907454 9.546681 30 C 5.875430 8.224402 7.967952 12.731051 9.097489 31 C 4.534315 6.862766 6.616150 11.491817 7.770046 32 H 6.777147 7.955816 7.073289 8.927403 7.172792 33 H 5.731592 7.623510 7.225561 11.306799 8.092716 34 H 2.423632 4.173432 3.158320 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607625 2.940727 37 H 4.829015 2.741457 2.729870 4.583061 2.163391 38 H 6.866425 5.069179 4.648109 2.675454 3.408064 39 H 6.187452 5.883540 4.634031 2.675956 3.408612 40 H 3.784443 4.035256 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753094 6.897771 42 H 7.643366 10.059192 9.629702 13.924448 10.616715 43 H 6.521785 8.787392 8.671919 13.627367 9.876297 44 H 3.380025 5.139824 5.009011 9.885451 6.130859 45 H 2.556541 3.927154 3.540186 8.132905 4.485793 46 H 2.766994 4.796206 4.187644 8.573819 5.083994 47 H 2.690436 4.482115 4.395358 9.435813 5.582033 48 H 3.436360 5.706861 5.403216 10.241552 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036471 9.077447 9.031274 7.922570 6.712395 27 C 8.698274 9.605497 9.359303 8.137011 7.052980 28 C 10.081525 10.988724 10.717731 9.473260 8.413852 29 C 10.846823 11.853701 11.708772 10.518610 9.377770 30 C 10.332347 11.439375 11.457456 10.361847 9.131779 31 C 8.978980 10.110007 10.189889 9.146954 7.885056 32 H 7.948455 8.400367 8.132935 7.369565 6.859080 33 H 9.105673 10.072782 10.137528 9.239072 8.180526 34 H 5.103336 5.998937 5.846432 4.729977 3.535830 35 H 6.804415 8.074364 8.403206 7.546282 6.171290 36 H 2.932193 4.252798 5.275703 5.288972 4.291939 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247786 9.040380 8.663090 7.389032 6.406325 42 H 11.923893 12.919669 12.745668 11.534800 10.415953 43 H 11.065110 12.224336 12.325167 11.275113 10.012330 44 H 7.095346 8.254081 8.567405 7.791200 6.554830 45 H 5.426135 6.526800 6.825765 6.107356 4.917495 46 H 6.440753 7.428331 7.307561 6.150633 4.920065 47 H 6.779492 7.936264 8.091761 7.127048 5.814702 48 H 7.831981 8.935015 8.935034 7.822229 6.540014 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627972 5.616671 6.436680 7.198437 7.207983 33 H 3.174170 3.707452 4.121326 4.109444 3.623709 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106761 36 H 7.302188 8.312496 9.600775 10.033372 9.220646 37 H 8.340745 9.143965 10.514583 11.166454 10.527489 38 H 10.055767 10.629482 12.015074 12.850783 12.390348 39 H 8.144748 8.174165 9.455704 10.593236 10.578471 40 H 5.893508 6.117439 7.455313 8.467915 8.313852 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995528 4.059898 45 H 3.463033 4.490934 5.717381 6.142524 5.438013 46 H 3.324186 3.653434 4.731989 5.436514 5.219838 47 H 4.007345 4.726429 5.637062 5.957005 5.402465 48 H 2.666408 3.192195 3.926364 4.232195 3.842984 31 32 33 34 35 31 C 0.000000 32 H 6.472043 0.000000 33 H 3.117169 4.163172 0.000000 34 H 4.434974 5.040322 4.990451 0.000000 35 H 2.835357 7.123707 4.775677 3.474753 0.000000 36 H 7.860922 8.760492 8.544686 5.216189 5.207827 37 H 9.150402 8.403806 9.278467 5.631678 6.818144 38 H 11.044748 9.155410 10.910901 7.022418 8.942669 39 H 9.441233 7.423560 9.517835 5.019218 8.084087 40 H 7.126863 6.494794 7.597398 2.752248 5.630489 41 H 3.369651 5.280826 4.269637 3.172574 4.523807 42 H 3.390748 7.979690 4.876529 6.933496 6.066636 43 H 2.136503 7.996107 4.120421 6.556915 4.579107 44 H 2.813041 5.156232 2.674042 3.644859 2.556624 45 H 4.109389 4.602899 3.785351 2.558478 3.022905 46 H 4.246922 7.426668 6.270254 2.646015 3.063027 47 H 4.426128 8.601576 6.839901 3.874280 2.512201 48 H 3.062286 7.887489 5.749383 3.741839 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312228 0.000000 38 H 4.712221 2.456521 0.000000 39 H 6.302908 4.960175 4.306913 0.000000 40 H 4.764142 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804196 10.086090 7.324577 5.426023 42 H 11.096123 12.249505 13.922132 11.567816 9.485757 43 H 9.734636 11.177292 13.144220 11.543751 9.235807 44 H 6.030733 7.107289 9.061366 8.306323 6.113522 45 H 4.832538 5.528688 7.345082 6.678586 4.606676 46 H 5.807126 6.876374 8.453260 6.377324 4.041508 47 H 5.372224 6.965036 8.864990 7.545718 5.158376 48 H 6.703006 8.111958 9.924058 8.087238 5.702670 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995943 4.538487 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494521 6.390636 6.054387 4.766712 4.410453 47 H 4.896113 6.870053 5.981433 4.905119 4.824664 48 H 3.557314 5.128276 4.538817 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693333244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 2929. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2077 1018. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000033 0.000000730 0.000000303 2 9 0.000000357 0.000001085 0.000000662 3 9 -0.000000411 0.000000339 -0.000000129 4 8 -0.000000154 -0.000000060 -0.000000021 5 7 0.000000873 -0.000000166 0.000000547 6 7 0.000000532 -0.000000498 -0.000000052 7 7 0.000001228 -0.000000352 0.000000372 8 7 -0.000000219 0.000000061 -0.000000046 9 7 -0.000000364 -0.000002079 -0.000001100 10 6 0.000000932 -0.000000885 0.000000379 11 6 0.000000633 -0.000000371 0.000000445 12 6 0.000000570 0.000000318 0.000000401 13 6 0.000000001 0.000000313 0.000000143 14 6 -0.000000175 0.000000665 0.000000150 15 6 -0.000000660 0.000000818 -0.000000047 16 6 -0.000000090 0.000000424 0.000000198 17 6 -0.000000018 0.000000248 0.000000123 18 6 -0.000000067 -0.000000033 -0.000000236 19 6 -0.000000532 -0.000001612 -0.000001106 20 6 -0.000000200 -0.000000484 -0.000000368 21 6 -0.000000051 -0.000000666 -0.000000258 22 6 -0.000000078 -0.000001077 -0.000000515 23 6 -0.000000198 -0.000001354 -0.000000712 24 6 -0.000000446 -0.000001132 -0.000000690 25 6 -0.000000389 -0.000000712 -0.000000572 26 6 -0.000000031 0.000000536 0.000000168 27 6 -0.000000253 0.000000354 0.000000066 28 6 -0.000000253 0.000000536 0.000000085 29 6 -0.000000111 0.000000907 0.000000309 30 6 0.000000051 0.000001102 0.000000573 31 6 0.000000144 0.000000875 0.000000492 32 1 0.000001056 -0.000001106 0.000000132 33 1 0.000000924 0.000000225 0.000000598 34 1 -0.000000162 -0.000000111 -0.000000194 35 1 -0.000000024 0.000000929 0.000000386 36 1 -0.000000015 0.000000272 0.000000134 37 1 0.000000111 -0.000000492 -0.000000127 38 1 -0.000000008 -0.000001187 -0.000000518 39 1 -0.000000621 -0.000001295 -0.000000958 40 1 -0.000000500 -0.000000593 -0.000000550 41 1 -0.000000339 0.000000063 -0.000000183 42 1 -0.000000146 0.000001053 0.000000353 43 1 0.000000205 0.000001392 0.000000716 44 1 0.000000645 0.000000438 0.000000612 45 1 0.000000526 0.000000039 0.000000277 46 1 -0.000000785 0.000000536 -0.000000237 47 1 -0.000000776 0.000001030 -0.000000024 48 1 -0.000000678 0.000000975 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002079 RMS 0.000000607 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 0.000000045 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= -1.64D-11 DEPred=-9.90D-12 R= 1.65D+00 Trust test= 1.65D+00 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-3.52341828D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235425D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.452789D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979383 6.699118 2 9 0 -1.993587 10.817066 2.790059 3 9 0 2.391065 9.345632 -0.041708 4 8 0 1.083791 8.428313 4.480284 5 7 0 1.110965 11.214342 5.090829 6 7 0 2.125212 10.941046 5.939629 7 7 0 2.681815 12.650491 4.565854 8 7 0 -0.489285 7.380118 6.492281 9 7 0 3.766244 4.199948 11.972471 10 6 0 3.039725 11.827049 5.584926 11 6 0 1.460347 12.231157 4.281552 12 6 0 -0.109730 10.439022 5.114062 13 6 0 -0.053230 9.196323 4.182438 14 6 0 -1.352504 8.344427 4.379587 15 6 0 -1.369619 7.119283 3.455855 16 6 0 -1.475251 7.895618 5.810161 17 6 0 -2.183641 7.277647 8.054227 18 6 0 -0.864004 7.030442 7.772139 19 6 0 2.981170 4.682001 11.262306 20 6 0 0.123672 6.433774 8.681940 21 6 0 -0.110562 6.363011 10.063668 22 6 0 0.820038 5.787187 10.912885 23 6 0 2.016358 5.273854 10.390000 24 6 0 2.265962 5.345848 9.012370 25 6 0 1.325548 5.921078 8.171994 26 6 0 0.071669 9.646019 2.730610 27 6 0 1.188199 9.284991 1.974450 28 6 0 1.302788 9.709717 0.659446 29 6 0 0.338845 10.493377 0.044089 30 6 0 -0.779695 10.860659 0.785678 31 6 0 -0.892158 10.436136 2.099932 32 1 0 3.997094 11.883985 6.085725 33 1 0 0.802764 12.631552 3.522640 34 1 0 0.898805 7.980889 5.329980 35 1 0 -2.210904 8.979292 4.143891 36 1 0 -2.733837 7.069986 8.960793 37 1 0 -1.020668 6.776405 10.485645 38 1 0 0.630854 5.739919 11.979854 39 1 0 3.190950 4.948859 8.607965 40 1 0 1.514074 5.969956 7.105439 41 1 0 1.960912 8.672300 2.421525 42 1 0 0.461923 10.806422 -0.986575 43 1 0 -1.566288 11.471871 0.357104 44 1 0 -0.941643 11.087930 4.835969 45 1 0 -0.251925 10.115146 6.146427 46 1 0 -0.489836 6.497037 3.635493 47 1 0 -2.264925 6.519250 3.637498 48 1 0 -1.371378 7.427256 2.407453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927246 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639109 4.246558 4.795711 0.000000 5 N 5.446918 3.884535 5.610140 2.852274 0.000000 6 N 5.938297 5.186489 6.196161 3.086758 1.350499 7 N 7.632952 5.326751 5.677698 4.515284 2.192189 8 N 2.556056 5.270862 7.406259 2.760691 4.384762 9 N 9.349248 12.699551 13.141905 9.011520 10.178862 10 C 7.218614 5.845133 6.183623 4.073981 2.083184 11 C 6.596220 4.019188 5.280442 3.826606 1.345701 12 C 4.088706 3.015432 5.833647 2.422627 1.446290 13 C 4.036806 2.886263 4.882651 1.404054 2.500585 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715547 3.808703 5.597528 2.963483 5.059243 16 C 1.737249 4.233739 7.162074 2.932752 4.268475 17 C 1.714648 6.346264 9.526209 4.977270 5.927370 18 C 2.543235 6.358899 8.775635 4.072378 5.347424 19 C 8.188895 11.583013 12.242483 7.976887 9.179121 20 C 3.982879 7.642663 9.472170 4.749098 6.060087 21 C 4.699296 8.734402 10.829256 6.071749 7.053841 22 C 6.073851 9.959742 11.624704 6.958697 7.964608 23 C 6.764700 10.225750 11.204477 6.763508 8.011888 24 C 6.297189 9.316391 9.899002 5.607042 7.152043 25 C 4.981854 7.997036 8.962577 4.469161 6.128480 26 C 5.267920 2.374904 3.627062 2.359780 3.018345 27 C 6.424961 3.624395 2.348501 2.650283 3.666085 28 C 7.595379 4.078214 1.344813 4.035933 4.683786 29 C 7.843986 3.617370 2.352932 4.949672 5.156117 30 C 6.931678 2.343710 3.610208 4.799896 4.715295 31 C 5.611310 1.354449 4.068829 3.688062 3.682876 32 H 8.006219 6.920115 6.824075 4.796504 3.125377 33 H 6.777339 3.413007 5.101426 4.320102 2.136046 34 H 4.099660 4.781321 5.739720 0.977953 3.249219 35 H 2.845766 2.292924 6.231497 3.357343 4.114238 36 H 2.448639 7.257171 10.606046 6.041052 6.850898 37 H 4.423485 8.746174 11.360722 6.574337 7.303642 38 H 6.770152 10.822081 12.673494 7.979735 8.812404 39 H 7.122454 9.755168 9.735927 5.795211 7.480164 40 H 4.926384 7.377037 7.952736 3.622168 5.632471 41 H 6.561040 4.513746 2.589579 2.251080 3.782800 42 H 8.877449 4.504732 2.597744 5.994053 6.125562 43 H 7.374031 2.555509 4.510054 5.769469 5.444461 44 H 4.150938 2.316398 6.159081 3.361913 2.072229 45 H 3.497186 3.845944 6.772781 2.721319 2.044501 46 H 4.208557 4.651740 5.471370 2.630551 5.189753 47 H 3.463565 4.388964 6.572916 3.945720 5.962608 48 H 4.611332 3.467614 4.882062 3.365500 5.263512 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452103 6.445450 0.000000 9 N 9.194051 11.289183 7.632529 0.000000 10 C 1.321798 1.358184 5.749121 9.975030 0.000000 11 C 2.203554 1.322366 5.676352 11.356396 2.087228 12 C 2.434861 3.603310 3.376454 10.049228 3.473815 13 C 3.298088 4.422528 2.970542 10.011831 4.295819 14 C 4.612014 5.903610 2.477602 10.051377 5.733513 15 C 5.743591 6.945536 3.172208 10.364958 6.792519 16 C 4.717491 6.437260 1.305051 8.894117 5.990984 17 C 6.038065 8.044182 2.306733 7.760541 7.353778 18 C 5.252269 7.378214 1.378668 6.862484 6.559759 19 C 8.260702 10.412920 6.486681 1.163207 9.126213 20 C 5.642866 7.882501 2.462903 5.393135 6.868935 21 C 6.554754 8.806574 3.732660 4.832390 7.735577 22 C 7.280042 9.531839 4.877858 3.510297 8.354285 23 C 7.206575 9.422223 5.089873 2.592217 8.190261 24 C 6.384966 8.561673 4.252116 3.510859 7.372383 25 C 5.551846 7.754270 2.871211 4.833520 6.671717 26 C 4.023920 4.382674 4.427092 11.345553 4.659761 27 C 4.398084 4.502538 5.182015 11.509318 4.788083 28 C 5.483874 5.080343 6.531502 12.822274 5.635636 29 C 6.176479 5.530732 7.208145 13.915481 6.306687 30 C 5.916768 5.429114 6.690576 13.790394 6.209240 31 C 4.909452 4.874158 5.366030 12.572103 5.435028 32 H 2.101052 2.151162 6.370063 9.682536 1.081941 33 H 3.232416 2.149299 6.169742 12.299342 3.147101 34 H 3.261637 5.056501 1.907528 8.163358 4.409250 35 H 5.086752 6.131431 3.322087 10.947835 6.144542 36 H 6.908176 8.932346 3.350784 7.717408 8.207322 37 H 6.921493 9.124538 4.073548 5.635894 8.124829 38 H 8.109818 10.340689 5.835959 3.493170 9.151552 39 H 6.645459 8.712807 4.891960 3.494529 7.514727 40 H 5.142405 7.241730 2.525464 5.647406 6.240601 41 H 4.189422 4.576445 4.923845 10.699614 4.596019 42 H 7.124392 6.257634 8.281162 14.916465 7.132417 43 H 6.713682 6.095006 7.452702 14.704880 6.976506 44 H 3.262704 3.955251 4.086057 10.978987 4.118073 45 H 2.525006 4.187244 2.767008 9.223776 3.752446 46 H 5.647719 6.984979 2.990162 9.638259 6.683346 47 H 6.642694 7.932477 3.470415 10.546371 7.752710 48 H 6.086799 6.954800 4.179249 11.326970 6.993736 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392781 1.554162 0.000000 14 C 4.798794 2.543870 1.566112 0.000000 15 C 5.900995 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969530 2.522590 1.504339 2.481251 17 C 7.214499 4.789569 4.817750 3.915583 4.672551 18 C 6.680886 4.387792 4.270169 3.670776 4.346705 19 C 10.393920 8.972059 8.928114 8.919973 9.263389 20 C 7.399984 5.369008 5.282849 4.933551 5.478302 21 C 8.386642 6.411901 6.528385 6.146317 6.769074 22 C 9.268728 7.492021 7.594980 7.344617 7.885199 23 C 9.275039 7.683406 7.629075 7.543388 7.934280 24 C 8.392683 6.839674 6.597958 6.599049 6.872945 25 C 7.414230 5.641169 5.342735 5.237073 5.562516 26 C 3.319155 2.518453 1.525002 2.538018 2.997947 27 C 3.751890 3.587976 2.534604 3.622777 3.664326 28 C 4.416123 4.729767 3.809702 4.770120 4.655321 29 C 4.715267 5.090069 4.354538 5.125933 5.093477 30 C 4.372321 4.400175 3.851719 4.424445 4.634194 31 C 3.676391 3.114030 2.564716 3.127938 3.614970 32 H 3.132196 4.460722 5.220264 6.637588 7.643311 33 H 1.081055 2.858751 3.601230 4.874319 5.925270 34 H 4.413538 2.665743 1.923669 2.470586 3.066015 35 H 4.906288 2.736234 2.168904 1.093369 2.154248 36 H 8.131677 5.747494 5.877044 4.951740 5.671672 37 H 8.625574 6.564943 6.820730 6.312904 7.046792 38 H 10.103865 8.352792 8.556541 8.275338 8.863582 39 H 8.645502 7.296830 6.939088 7.074746 7.214829 40 H 6.868760 5.155082 4.627075 4.613637 4.791252 41 H 4.046694 3.828658 2.726203 3.862672 3.817609 42 H 5.547963 6.138367 5.438428 6.176509 6.056792 43 H 5.013814 5.081042 4.701132 5.099704 5.346584 44 H 2.717334 1.091099 2.189648 2.811387 4.223509 45 H 3.299566 1.091280 2.177376 2.732845 4.178948 46 H 6.091038 4.227281 2.788534 2.170420 1.092464 47 H 6.849697 4.710597 3.515007 2.171285 1.092981 48 H 5.882889 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699282 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722668 3.028542 2.502848 3.717706 1.403228 22 C 5.979266 4.406300 3.774383 2.452351 2.424895 23 C 6.327710 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944578 3.764668 2.452433 2.425319 25 C 4.161916 3.764114 2.486908 3.718390 1.402643 26 C 3.865294 6.247920 5.756192 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126852 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992561 8.553450 12.907453 9.546682 30 C 5.875431 8.224405 7.967954 12.731050 9.097490 31 C 4.534316 6.862770 6.616152 11.491816 7.770048 32 H 6.777135 7.955805 7.073270 8.927355 7.172763 33 H 5.731595 7.623529 7.225565 11.306779 8.092713 34 H 2.423631 4.173433 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216019 6.607628 2.940729 37 H 4.829020 2.741449 2.729871 4.583060 2.163392 38 H 6.866428 5.069175 4.648109 2.675454 3.408065 39 H 6.187450 5.883545 4.634032 2.675956 3.408612 40 H 3.784440 4.035263 2.687820 4.592465 2.152603 41 H 4.888078 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616716 43 H 6.521786 8.787397 8.671922 13.627367 9.876299 44 H 3.380035 5.139844 5.009024 9.885454 6.130869 45 H 2.556542 3.927165 3.540194 8.132907 4.485800 46 H 2.766994 4.796201 4.187644 8.573827 5.083997 47 H 2.690435 4.482106 4.395356 9.435819 5.582033 48 H 3.436360 5.706856 5.403216 10.241558 6.526206 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036486 9.077459 9.031274 7.922557 6.712381 27 C 8.698287 9.605508 9.359302 8.136998 7.052965 28 C 10.081538 10.988735 10.717730 9.473247 8.413839 29 C 10.846836 11.853712 11.708772 10.518598 9.377757 30 C 10.332361 11.439387 11.457456 10.361835 9.131767 31 C 8.978994 10.110019 10.189889 9.146942 7.885043 32 H 7.948461 8.400363 8.132892 7.369484 6.859004 33 H 9.105703 10.072803 10.137513 9.239024 8.180481 34 H 5.103348 5.998947 5.846432 4.729964 3.535813 35 H 6.804419 8.074368 8.403207 7.546279 6.171286 36 H 2.932187 4.252795 5.275706 5.288980 4.291947 37 H 1.085012 2.132904 3.389739 3.875431 3.404305 38 H 2.147023 1.084641 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394876 2.142716 1.084191 41 H 8.247799 9.040391 8.663089 7.389017 6.406310 42 H 11.923906 12.919680 12.745668 11.534788 10.415941 43 H 11.065124 12.224348 12.325168 11.275102 10.012318 44 H 7.095379 8.254108 8.567410 7.791185 6.554813 45 H 5.426166 6.526826 6.825769 6.107339 4.917474 46 H 6.440749 7.428330 7.307568 6.150648 4.920080 47 H 6.779481 7.936256 8.091766 7.127065 5.814719 48 H 7.831980 8.935015 8.935040 7.822239 6.540024 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627988 5.616693 6.436710 7.198468 7.208010 33 H 3.174149 3.707415 4.121289 4.109419 3.623699 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302191 8.312497 9.600776 10.033374 9.220649 37 H 8.340771 9.143989 10.514607 11.166479 10.527514 38 H 10.055786 10.629500 12.015092 12.850802 12.390367 39 H 8.144725 8.174140 9.455680 10.593213 10.578449 40 H 5.893480 6.117409 7.455286 8.467890 8.313828 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745622 3.996887 4.937639 4.995523 4.059893 45 H 3.463033 4.490935 5.717383 6.142523 5.438010 46 H 3.324183 3.653430 4.731984 5.436509 5.219834 47 H 4.007343 4.726427 5.637061 5.957003 5.402464 48 H 2.666407 3.192194 3.926363 4.232192 3.842981 31 32 33 34 35 31 C 0.000000 32 H 6.472063 0.000000 33 H 3.117164 4.163173 0.000000 34 H 4.434974 5.040308 4.990428 0.000000 35 H 2.835358 7.123706 4.775684 3.474752 0.000000 36 H 7.860927 8.760481 8.544711 5.216190 5.207826 37 H 9.150428 8.403845 9.278529 5.631700 6.818153 38 H 11.044767 9.155429 10.910941 7.022433 8.942675 39 H 9.441211 7.423445 9.517759 5.019195 8.084081 40 H 7.126838 6.494685 7.597320 2.752210 5.630482 41 H 3.369651 5.280845 4.269595 3.172575 4.523807 42 H 3.390748 7.979725 4.876504 6.933496 6.066638 43 H 2.136503 7.996134 4.120423 6.556915 4.579108 44 H 2.813038 5.156231 2.674053 3.644859 2.556628 45 H 4.109386 4.602894 3.785357 2.558480 3.022898 46 H 4.246918 7.426667 6.270234 2.646021 3.063027 47 H 4.426126 8.601574 6.839894 3.874283 2.512202 48 H 3.062284 7.887497 5.749368 3.741844 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312210 0.000000 38 H 4.712213 2.456519 0.000000 39 H 6.302918 4.960174 4.306913 0.000000 40 H 4.764154 4.301287 4.959124 2.472274 0.000000 41 H 8.207930 8.804219 10.086108 7.324551 5.425991 42 H 11.096125 12.249529 13.922151 11.567793 9.485733 43 H 9.734640 11.177318 13.144239 11.543730 9.235785 44 H 6.030755 7.107344 9.061405 8.306291 6.113485 45 H 4.832551 5.528741 7.345120 6.678554 4.606632 46 H 5.807120 6.876366 8.453256 6.377344 4.041534 47 H 5.372212 6.965014 8.864976 7.545743 5.158408 48 H 6.703000 8.111953 9.924056 8.087251 5.702686 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482146 5.995937 4.538482 0.000000 45 H 4.566547 7.201886 6.089705 1.771813 0.000000 46 H 3.494517 6.390631 6.054383 4.766715 4.410454 47 H 4.896112 6.870051 5.981432 4.905124 4.824662 48 H 3.557314 5.128273 4.538814 4.413943 4.738971 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695737829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000022 -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 3.44D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2423 1733. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000008 0.000000703 0.000000302 2 9 0.000000264 0.000001114 0.000000678 3 9 -0.000000470 0.000000363 -0.000000098 4 8 -0.000000147 -0.000000028 -0.000000205 5 7 0.000000616 -0.000000168 0.000000185 6 7 0.000000882 -0.000000631 0.000000382 7 7 0.000000886 -0.000000619 0.000000415 8 7 -0.000000241 0.000000078 -0.000000157 9 7 -0.000000451 -0.000002032 -0.000001172 10 6 0.000000941 -0.000000715 0.000000113 11 6 0.000001088 0.000000119 0.000000559 12 6 0.000000415 0.000000055 0.000000362 13 6 0.000000061 0.000000337 0.000000159 14 6 -0.000000193 0.000000657 0.000000205 15 6 -0.000000596 0.000000798 -0.000000008 16 6 -0.000000056 0.000000437 0.000000036 17 6 -0.000000065 0.000000279 0.000000097 18 6 -0.000000191 -0.000000061 -0.000000011 19 6 -0.000000305 -0.000001753 -0.000000921 20 6 -0.000000188 -0.000000488 -0.000000257 21 6 -0.000000042 -0.000000631 -0.000000322 22 6 -0.000000042 -0.000001062 -0.000000559 23 6 -0.000000372 -0.000001267 -0.000000733 24 6 -0.000000481 -0.000001139 -0.000000773 25 6 -0.000000361 -0.000000775 -0.000000554 26 6 -0.000000013 0.000000528 0.000000288 27 6 -0.000000175 0.000000346 -0.000000018 28 6 -0.000000243 0.000000522 0.000000099 29 6 -0.000000114 0.000000920 0.000000343 30 6 0.000000120 0.000001092 0.000000468 31 6 0.000000126 0.000000923 0.000000465 32 1 0.000000977 -0.000001137 0.000000097 33 1 0.000000904 0.000000164 0.000000661 34 1 -0.000000171 -0.000000164 -0.000000121 35 1 -0.000000050 0.000000932 0.000000382 36 1 0.000000066 0.000000261 0.000000131 37 1 0.000000126 -0.000000430 -0.000000137 38 1 0.000000028 -0.000001161 -0.000000502 39 1 -0.000000623 -0.000001346 -0.000000944 40 1 -0.000000537 -0.000000607 -0.000000606 41 1 -0.000000311 0.000000049 -0.000000171 42 1 -0.000000146 0.000001038 0.000000384 43 1 0.000000199 0.000001381 0.000000738 44 1 0.000000631 0.000000483 0.000000544 45 1 0.000000526 0.000000058 0.000000402 46 1 -0.000000797 0.000000539 -0.000000245 47 1 -0.000000792 0.000001033 -0.000000014 48 1 -0.000000677 0.000001006 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 RMS 0.000000607 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 0.000000041 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=-1.45D-11 R=-7.20D-01 Trust test=-7.20D-01 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-3.41410011D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235417D-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 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85603 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 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0.01324 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000028 0.000004 NO Predicted change in Energy=-1.488991D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965472 7.979387 6.699118 2 9 0 -1.993586 10.817060 2.790059 3 9 0 2.391078 9.345644 -0.041700 4 8 0 1.083795 8.428310 4.480285 5 7 0 1.110955 11.214348 5.090828 6 7 0 2.125217 10.941050 5.939609 7 7 0 2.681781 12.650525 4.565855 8 7 0 -0.489284 7.380110 6.492278 9 7 0 3.766234 4.199928 11.972470 10 6 0 3.039715 11.827070 5.584908 11 6 0 1.460314 12.231182 4.281564 12 6 0 -0.109731 10.439017 5.114066 13 6 0 -0.053226 9.196319 4.182439 14 6 0 -1.352499 8.344419 4.379584 15 6 0 -1.369607 7.119276 3.455853 16 6 0 -1.475248 7.895612 5.810158 17 6 0 -2.183637 7.277653 8.054228 18 6 0 -0.864003 7.030441 7.772138 19 6 0 2.981162 4.681985 11.262305 20 6 0 0.123672 6.433771 8.681940 21 6 0 -0.110543 6.363051 10.063674 22 6 0 0.820055 5.787223 10.912890 23 6 0 2.016352 5.273843 10.389999 24 6 0 2.265938 5.345796 9.012364 25 6 0 1.325526 5.921030 8.171988 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188208 9.284995 1.974455 28 6 0 1.302798 9.709724 0.659452 29 6 0 0.338854 10.493382 0.044094 30 6 0 -0.779689 10.860659 0.785681 31 6 0 -0.892153 10.436134 2.099933 32 1 0 3.997091 11.884009 6.085694 33 1 0 0.802715 12.631582 3.522668 34 1 0 0.898809 7.980883 5.329979 35 1 0 -2.210900 8.979282 4.143885 36 1 0 -2.733832 7.069996 8.960796 37 1 0 -1.020630 6.776483 10.485653 38 1 0 0.630887 5.739988 11.979863 39 1 0 3.190908 4.948771 8.607955 40 1 0 1.514037 5.969877 7.105428 41 1 0 1.960921 8.672306 2.421530 42 1 0 0.461933 10.806428 -0.986570 43 1 0 -1.566283 11.471868 0.357106 44 1 0 -0.941652 11.087917 4.835976 45 1 0 -0.251920 10.115138 6.146431 46 1 0 -0.489823 6.497031 3.635494 47 1 0 -2.264912 6.519240 3.637492 48 1 0 -1.371362 7.427249 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927240 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795710 0.000000 5 N 5.446910 3.884527 5.610135 2.852281 0.000000 6 N 5.938301 5.186481 6.196133 3.086754 1.350499 7 N 7.632942 5.326734 5.677703 4.515304 2.192189 8 N 2.556056 5.270861 7.406259 2.760692 4.384770 9 N 9.349247 12.699552 13.141907 9.011522 10.178879 10 C 7.218614 5.845119 6.183601 4.073988 2.083184 11 C 6.596204 4.019173 5.280461 3.826629 1.345701 12 C 4.088694 3.015433 5.833647 2.422627 1.446290 13 C 4.036802 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715554 3.808706 5.597530 2.963480 5.059244 16 C 1.737249 4.233737 7.162075 2.932752 4.268477 17 C 1.714649 6.346259 9.526209 4.977268 5.927364 18 C 2.543235 6.358896 8.775636 4.072377 5.347425 19 C 8.188894 11.583014 12.242485 7.976888 9.179137 20 C 3.982879 7.642661 9.472171 4.749098 6.060093 21 C 4.699298 8.734387 10.829245 6.071736 7.053817 22 C 6.073852 9.959730 11.624694 6.958686 7.964592 23 C 6.764699 10.225749 11.204478 6.763509 8.011901 24 C 6.297186 9.316402 9.899016 5.607058 7.152086 25 C 4.981851 7.997048 8.962591 4.469179 6.128524 26 C 5.267917 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595378 4.078214 1.344813 4.035932 4.683780 29 C 7.843984 3.617370 2.352932 4.949671 5.156109 30 C 6.931674 2.343710 3.610207 4.799895 4.715286 31 C 5.611305 1.354449 4.068829 3.688062 3.682868 32 H 8.006225 6.920101 6.824041 4.796507 3.125377 33 H 6.777314 3.412991 5.101471 4.320131 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249230 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257166 10.606046 6.041050 6.850890 37 H 4.423487 8.746147 11.360700 6.574313 7.303591 38 H 6.770154 10.822062 12.673477 7.979717 8.812372 39 H 7.122451 9.755189 9.735952 5.795238 7.480231 40 H 4.926379 7.377060 7.952763 3.622207 5.632545 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994052 6.125553 43 H 7.374027 2.555508 4.510054 5.769469 5.444451 44 H 4.150916 2.316399 6.159085 3.361913 2.072228 45 H 3.497178 3.845949 6.772778 2.721317 2.044502 46 H 4.208563 4.651743 5.471375 2.630549 5.189756 47 H 3.463577 4.388965 6.572918 3.945718 5.962609 48 H 4.611339 3.467618 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452118 6.445466 0.000000 9 N 9.194078 11.289224 7.632528 0.000000 10 C 1.321798 1.358184 5.749140 9.975072 0.000000 11 C 2.203554 1.322365 5.676363 11.356423 2.087228 12 C 2.434862 3.603310 3.376454 10.049230 3.473816 13 C 3.298083 4.422534 2.970542 10.011832 4.295818 14 C 4.612015 5.903614 2.477602 10.051375 5.733516 15 C 5.743588 6.945543 3.172204 10.364951 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038073 8.044178 2.306734 7.760540 7.353784 18 C 5.252282 7.378223 1.378668 6.862484 6.559774 19 C 8.260728 10.412958 6.486681 1.163207 9.126253 20 C 5.642883 7.882519 2.462903 5.393134 6.868958 21 C 6.554740 8.806555 3.732656 4.832391 7.735565 22 C 7.280035 9.531831 4.877855 3.510297 8.354283 23 C 7.206599 9.422255 5.089872 2.592218 8.190296 24 C 6.385021 8.561742 4.252118 3.510859 7.372455 25 C 5.551903 7.754335 2.871214 4.833520 6.671786 26 C 4.023904 4.382673 4.427092 11.345555 4.659748 27 C 4.398062 4.502544 5.182016 11.509319 4.788068 28 C 5.483849 5.080343 6.531503 12.822276 5.635615 29 C 6.176455 5.530723 7.208145 13.915482 6.306663 30 C 5.916749 5.429098 6.690576 13.790395 6.209217 31 C 4.909437 4.874146 5.366030 12.572104 5.435011 32 H 2.101052 2.151162 6.370084 9.682589 1.081941 33 H 3.232416 2.149299 6.169750 12.299365 3.147101 34 H 3.261643 5.056523 1.907529 8.163359 4.409265 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908183 8.932339 3.350784 7.717404 8.207327 37 H 6.921452 9.124485 4.073541 5.635896 8.124785 38 H 8.109793 10.340658 5.835955 3.493170 9.151529 39 H 6.645539 8.712910 4.891964 3.494528 7.514830 40 H 5.142493 7.241831 2.525471 5.647407 6.240704 41 H 4.189400 4.576460 4.923847 10.699615 4.596008 42 H 7.124366 6.257622 8.281162 14.916466 7.132391 43 H 6.713664 6.094985 7.452701 14.704882 6.976482 44 H 3.262708 3.955246 4.086050 10.978986 4.118073 45 H 2.525013 4.187244 2.767007 9.223773 3.752450 46 H 5.647715 6.984993 2.990158 9.638250 6.683350 47 H 6.642694 7.932483 3.470412 10.546364 7.752713 48 H 6.086790 6.954803 4.179246 11.326962 6.993730 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901003 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969526 2.522589 1.504339 2.481252 17 C 7.214487 4.789557 4.817746 3.915583 4.672556 18 C 6.680888 4.387785 4.270167 3.670775 4.346705 19 C 10.393945 8.972060 8.928114 8.919971 9.263383 20 C 7.399993 5.369003 5.282847 4.933551 5.478301 21 C 8.386617 6.411873 6.528370 6.146312 6.769078 22 C 9.268713 7.491999 7.594968 7.344612 7.885200 23 C 9.275060 7.683405 7.629075 7.543387 7.934275 24 C 8.392737 6.839695 6.597971 6.599051 6.872934 25 C 7.414282 5.641192 5.342750 5.237075 5.562505 26 C 3.319163 2.518453 1.525002 2.538019 2.997949 27 C 3.751908 3.587975 2.534604 3.622778 3.664328 28 C 4.416136 4.729767 3.809702 4.770120 4.655323 29 C 4.715271 5.090069 4.354538 5.125933 5.093479 30 C 4.372316 4.400176 3.851719 4.424445 4.634196 31 C 3.676386 3.114031 2.564716 3.127938 3.614973 32 H 3.132195 4.460723 5.220261 6.637591 7.643310 33 H 1.081055 2.858750 3.601245 4.874322 5.925282 34 H 4.413559 2.665744 1.923670 2.470586 3.066012 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131662 5.747481 5.877040 4.951741 5.671679 37 H 8.625517 6.564894 6.820703 6.312895 7.046799 38 H 10.103829 8.352758 8.556522 8.275332 8.863586 39 H 8.645585 7.296868 6.939112 7.074751 7.214814 40 H 6.868845 5.155129 4.627106 4.613643 4.791233 41 H 4.046719 3.828658 2.726203 3.862673 3.817610 42 H 5.547966 6.138368 5.438428 6.176509 6.056795 43 H 5.013803 5.081043 4.701132 5.099703 5.346586 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178950 46 H 6.091053 4.227280 2.788534 2.170420 1.092464 47 H 6.849702 4.710597 3.515007 2.171285 1.092981 48 H 5.882897 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722665 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327709 5.206822 4.270279 1.429010 2.800917 24 C 5.545463 4.944574 3.764667 2.452432 2.425319 25 C 4.161917 3.764110 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756190 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519816 7.365668 28 C 6.126852 8.529533 7.903410 11.853926 8.745429 29 C 6.579276 8.992559 8.553449 12.907454 9.546681 30 C 5.875430 8.224402 7.967952 12.731051 9.097489 31 C 4.534315 6.862766 6.616150 11.491816 7.770046 32 H 6.777147 7.955818 7.073291 8.927405 7.172793 33 H 5.731592 7.623510 7.225561 11.306799 8.092716 34 H 2.423632 4.173433 3.158320 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829015 2.741457 2.729870 4.583061 2.163391 38 H 6.866425 5.069179 4.648109 2.675454 3.408064 39 H 6.187452 5.883540 4.634031 2.675956 3.408612 40 H 3.784443 4.035256 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753094 6.897772 42 H 7.643366 10.059192 9.629702 13.924448 10.616715 43 H 6.521785 8.787392 8.671919 13.627367 9.876297 44 H 3.380025 5.139824 5.009011 9.885451 6.130859 45 H 2.556542 3.927154 3.540186 8.132904 4.485793 46 H 2.766994 4.796206 4.187644 8.573819 5.083994 47 H 2.690436 4.482115 4.395358 9.435813 5.582033 48 H 3.436360 5.706861 5.403216 10.241552 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036471 9.077447 9.031274 7.922570 6.712395 27 C 8.698274 9.605497 9.359303 8.137011 7.052980 28 C 10.081525 10.988724 10.717731 9.473260 8.413853 29 C 10.846823 11.853701 11.708772 10.518610 9.377770 30 C 10.332347 11.439375 11.457456 10.361847 9.131779 31 C 8.978980 10.110007 10.189889 9.146954 7.885056 32 H 7.948456 8.400368 8.132937 7.369567 6.859081 33 H 9.105673 10.072782 10.137529 9.239073 8.180527 34 H 5.103336 5.998937 5.846432 4.729977 3.535830 35 H 6.804415 8.074364 8.403206 7.546282 6.171290 36 H 2.932193 4.252798 5.275703 5.288972 4.291938 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247787 9.040381 8.663090 7.389032 6.406326 42 H 11.923893 12.919669 12.745668 11.534800 10.415954 43 H 11.065110 12.224336 12.325167 11.275113 10.012330 44 H 7.095345 8.254081 8.567405 7.791200 6.554830 45 H 5.426134 6.526800 6.825765 6.107356 4.917495 46 H 6.440753 7.428331 7.307561 6.150633 4.920066 47 H 6.779492 7.936264 8.091761 7.127049 5.814702 48 H 7.831981 8.935015 8.935035 7.822229 6.540014 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627972 5.616670 6.436678 7.198435 7.207982 33 H 3.174171 3.707453 4.121328 4.109446 3.623709 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106761 36 H 7.302188 8.312496 9.600775 10.033372 9.220646 37 H 8.340745 9.143965 10.514583 11.166454 10.527488 38 H 10.055767 10.629482 12.015074 12.850783 12.390348 39 H 8.144748 8.174165 9.455704 10.593236 10.578471 40 H 5.893509 6.117439 7.455313 8.467916 8.313852 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995528 4.059898 45 H 3.463033 4.490934 5.717381 6.142524 5.438013 46 H 3.324186 3.653434 4.731989 5.436514 5.219838 47 H 4.007345 4.726429 5.637062 5.957005 5.402465 48 H 2.666408 3.192195 3.926364 4.232195 3.842984 31 32 33 34 35 31 C 0.000000 32 H 6.472043 0.000000 33 H 3.117170 4.163172 0.000000 34 H 4.434974 5.040322 4.990452 0.000000 35 H 2.835357 7.123707 4.775676 3.474753 0.000000 36 H 7.860923 8.760494 8.544686 5.216189 5.207827 37 H 9.150401 8.403808 9.278467 5.631678 6.818144 38 H 11.044748 9.155411 10.910901 7.022418 8.942669 39 H 9.441233 7.423561 9.517836 5.019218 8.084087 40 H 7.126863 6.494796 7.597399 2.752248 5.630489 41 H 3.369651 5.280825 4.269639 3.172574 4.523807 42 H 3.390748 7.979689 4.876530 6.933496 6.066636 43 H 2.136503 7.996106 4.120421 6.556915 4.579107 44 H 2.813041 5.156232 2.674041 3.644859 2.556624 45 H 4.109389 4.602900 3.785351 2.558478 3.022905 46 H 4.246922 7.426669 6.270255 2.646015 3.063027 47 H 4.426128 8.601576 6.839901 3.874280 2.512201 48 H 3.062286 7.887488 5.749384 3.741839 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312229 0.000000 38 H 4.712221 2.456521 0.000000 39 H 6.302908 4.960175 4.306913 0.000000 40 H 4.764141 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804196 10.086090 7.324578 5.426024 42 H 11.096123 12.249505 13.922132 11.567816 9.485757 43 H 9.734636 11.177292 13.144220 11.543751 9.235807 44 H 6.030733 7.107289 9.061366 8.306323 6.113522 45 H 4.832538 5.528687 7.345081 6.678586 4.606676 46 H 5.807126 6.876375 8.453260 6.377324 4.041509 47 H 5.372224 6.965036 8.864990 7.545718 5.158376 48 H 6.703006 8.111958 9.924058 8.087238 5.702671 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995943 4.538487 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494521 6.390636 6.054387 4.766712 4.410453 47 H 4.896113 6.870053 5.981433 4.905119 4.824664 48 H 3.557314 5.128276 4.538817 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693215746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000022 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 3.77D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 709. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2980 2773. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000035 0.000000711 0.000000334 2 9 0.000000357 0.000001083 0.000000668 3 9 -0.000000416 0.000000340 -0.000000119 4 8 -0.000000116 -0.000000071 -0.000000020 5 7 0.000000687 -0.000000212 0.000000525 6 7 0.000000655 -0.000000565 0.000000059 7 7 0.000001215 -0.000000507 0.000000538 8 7 -0.000000117 0.000000046 -0.000000087 9 7 -0.000000392 -0.000002060 -0.000001126 10 6 0.000000953 -0.000000682 0.000000191 11 6 0.000000808 -0.000000240 0.000000384 12 6 0.000000518 0.000000285 0.000000383 13 6 -0.000000015 0.000000284 0.000000166 14 6 -0.000000166 0.000000657 0.000000159 15 6 -0.000000676 0.000000824 -0.000000044 16 6 -0.000000217 0.000000462 0.000000170 17 6 -0.000000045 0.000000266 0.000000090 18 6 -0.000000133 -0.000000048 -0.000000138 19 6 -0.000000401 -0.000001692 -0.000000987 20 6 -0.000000183 -0.000000484 -0.000000371 21 6 -0.000000067 -0.000000656 -0.000000277 22 6 -0.000000162 -0.000001036 -0.000000489 23 6 -0.000000235 -0.000001333 -0.000000756 24 6 -0.000000427 -0.000001134 -0.000000762 25 6 -0.000000415 -0.000000695 -0.000000587 26 6 -0.000000037 0.000000546 0.000000163 27 6 -0.000000216 0.000000342 0.000000037 28 6 -0.000000269 0.000000556 0.000000061 29 6 -0.000000107 0.000000895 0.000000332 30 6 0.000000071 0.000001093 0.000000567 31 6 0.000000109 0.000000905 0.000000462 32 1 0.000001008 -0.000001136 0.000000129 33 1 0.000000884 0.000000224 0.000000589 34 1 -0.000000171 -0.000000110 -0.000000188 35 1 -0.000000017 0.000000933 0.000000388 36 1 -0.000000006 0.000000280 0.000000115 37 1 0.000000132 -0.000000492 -0.000000126 38 1 0.000000004 -0.000001182 -0.000000496 39 1 -0.000000608 -0.000001317 -0.000000959 40 1 -0.000000497 -0.000000608 -0.000000548 41 1 -0.000000341 0.000000061 -0.000000172 42 1 -0.000000148 0.000001054 0.000000358 43 1 0.000000205 0.000001391 0.000000719 44 1 0.000000646 0.000000448 0.000000615 45 1 0.000000533 0.000000032 0.000000297 46 1 -0.000000775 0.000000532 -0.000000234 47 1 -0.000000768 0.000001034 -0.000000026 48 1 -0.000000677 0.000000976 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002060 RMS 0.000000605 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 0.000000030 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= 1.50D-11 DEPred=-1.49D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 9.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.53689482D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235425D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85603 A3 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 -0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14387 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15706 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 -0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11911 -0.00000 0.00000 -0.00000 -0.00000 2.11911 A80 2.08132 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08307 -0.00000 0.00000 -0.00000 -0.00000 2.08307 A82 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 A83 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14198 -0.00000 0.00000 -0.00000 -0.00000 3.14198 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11675 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11245 0.00000 0.00000 -0.00000 -0.00000 -3.11245 D5 1.28153 0.00000 0.00000 -0.00000 -0.00000 1.28153 D6 -0.82131 -0.00000 0.00000 -0.00000 -0.00000 -0.82131 D7 -2.92051 0.00000 0.00000 -0.00000 -0.00000 -2.92051 D8 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11642 0.00000 0.00000 -0.00000 -0.00000 3.11642 D10 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D11 -3.13235 -0.00000 0.00000 -0.00000 -0.00000 -3.13235 D12 -3.11433 -0.00000 0.00000 0.00000 0.00000 -3.11433 D13 0.03879 0.00000 0.00000 0.00000 0.00000 0.03879 D14 -1.55500 -0.00000 0.00000 -0.00001 -0.00001 -1.55501 D15 2.58201 -0.00000 0.00000 -0.00001 -0.00001 2.58200 D16 0.54352 -0.00000 0.00000 -0.00001 -0.00001 0.54350 D17 1.55412 -0.00000 0.00000 -0.00001 -0.00001 1.55411 D18 -0.59205 -0.00000 0.00000 -0.00002 -0.00002 -0.59207 D19 -2.63055 -0.00000 0.00000 -0.00002 -0.00002 -2.63056 D20 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D25 3.13150 -0.00000 0.00000 -0.00000 -0.00000 3.13150 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12396 D28 0.01391 -0.00000 0.00000 -0.00000 -0.00000 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D102 0.01324 -0.00000 0.00000 0.00000 0.00000 0.01324 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000109 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.499249D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979384 6.699118 2 9 0 -1.993587 10.817064 2.790059 3 9 0 2.391070 9.345637 -0.041705 4 8 0 1.083792 8.428312 4.480284 5 7 0 1.110961 11.214343 5.090830 6 7 0 2.125212 10.941046 5.939624 7 7 0 2.681805 12.650500 4.565856 8 7 0 -0.489285 7.380115 6.492279 9 7 0 3.766242 4.199943 11.972470 10 6 0 3.039721 11.827054 5.584923 11 6 0 1.460338 12.231164 4.281557 12 6 0 -0.109731 10.439020 5.114063 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352503 8.344424 4.379586 15 6 0 -1.369615 7.119280 3.455854 16 6 0 -1.475251 7.895616 5.810159 17 6 0 -2.183640 7.277649 8.054227 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981169 4.681998 11.262305 20 6 0 0.123672 6.433773 8.681939 21 6 0 -0.110555 6.363026 10.063670 22 6 0 0.820044 5.787201 10.912887 23 6 0 2.016357 5.273851 10.389999 24 6 0 2.265954 5.345830 9.012367 25 6 0 1.325540 5.921061 8.171991 26 6 0 0.071670 9.646019 2.730610 27 6 0 1.188202 9.284993 1.974452 28 6 0 1.302791 9.709721 0.659448 29 6 0 0.338848 10.493380 0.044091 30 6 0 -0.779694 10.860660 0.785679 31 6 0 -0.892157 10.436135 2.099932 32 1 0 3.997092 11.883991 6.085719 33 1 0 0.802750 12.631561 3.522649 34 1 0 0.898806 7.980887 5.329979 35 1 0 -2.210903 8.979288 4.143889 36 1 0 -2.733836 7.069989 8.960794 37 1 0 -1.020654 6.776433 10.485648 38 1 0 0.630867 5.739945 11.979857 39 1 0 3.190935 4.948828 8.607961 40 1 0 1.514061 5.969928 7.105435 41 1 0 1.960915 8.672302 2.421526 42 1 0 0.461926 10.806425 -0.986574 43 1 0 -1.566287 11.471870 0.357105 44 1 0 -0.941646 11.087926 4.835970 45 1 0 -0.251925 10.115143 6.146428 46 1 0 -0.489832 6.497034 3.635492 47 1 0 -2.264921 6.519246 3.637495 48 1 0 -1.371373 7.427253 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927244 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639108 4.246559 4.795711 0.000000 5 N 5.446915 3.884533 5.610139 2.852276 0.000000 6 N 5.938297 5.186487 6.196153 3.086756 1.350499 7 N 7.632948 5.326747 5.677699 4.515290 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384764 9 N 9.349247 12.699551 13.141906 9.011520 10.178865 10 C 7.218613 5.845130 6.183618 4.073983 2.083184 11 C 6.596215 4.019184 5.280448 3.826613 1.345701 12 C 4.088702 3.015432 5.833647 2.422627 1.446290 13 C 4.036804 2.886263 4.882651 1.404054 2.500585 14 C 2.848712 3.008576 5.879164 2.439818 3.848501 15 C 3.715549 3.808704 5.597529 2.963482 5.059244 16 C 1.737249 4.233738 7.162075 2.932752 4.268475 17 C 1.714648 6.346262 9.526209 4.977269 5.927367 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242484 7.976887 9.179124 20 C 3.982879 7.642662 9.472171 4.749097 6.060087 21 C 4.699297 8.734396 10.829252 6.071744 7.053830 22 C 6.073851 9.959737 11.624701 6.958693 7.964600 23 C 6.764699 10.225749 11.204477 6.763508 8.011890 24 C 6.297188 9.316395 9.899007 5.607048 7.152056 25 C 4.981853 7.997040 8.962582 4.469167 6.128494 26 C 5.267919 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595379 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156115 30 C 6.931677 2.343710 3.610208 4.799896 4.715293 31 C 5.611308 1.354449 4.068829 3.688062 3.682874 32 H 8.006219 6.920111 6.824066 4.796504 3.125377 33 H 6.777332 3.413003 5.101438 4.320110 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249222 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257169 10.606046 6.041051 6.850895 37 H 4.423486 8.746164 11.360714 6.574328 7.303621 38 H 6.770152 10.822074 12.673488 7.979728 8.812390 39 H 7.122453 9.755176 9.735936 5.795221 7.480186 40 H 4.926383 7.377045 7.952746 3.622182 5.632497 41 H 6.561040 4.513746 2.589579 2.251080 3.782800 42 H 8.877449 4.504732 2.597744 5.994053 6.125559 43 H 7.374030 2.555509 4.510054 5.769469 5.444459 44 H 4.150931 2.316398 6.159081 3.361913 2.072229 45 H 3.497182 3.845945 6.772780 2.721318 2.044502 46 H 4.208559 4.651741 5.471372 2.630551 5.189754 47 H 3.463569 4.388964 6.572918 3.945719 5.962608 48 H 4.611335 3.467615 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452107 6.445454 0.000000 9 N 9.194057 11.289192 7.632529 0.000000 10 C 1.321798 1.358184 5.749126 9.975039 0.000000 11 C 2.203554 1.322366 5.676354 11.356401 2.087228 12 C 2.434862 3.603310 3.376454 10.049228 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295819 14 C 4.612014 5.903611 2.477602 10.051376 5.733514 15 C 5.743590 6.945538 3.172207 10.364956 6.792519 16 C 4.717493 6.437261 1.305051 8.894117 5.990986 17 C 6.038065 8.044179 2.306733 7.760541 7.353778 18 C 5.252271 7.378215 1.378668 6.862484 6.559761 19 C 8.260707 10.412928 6.486681 1.163207 9.126222 20 C 5.642869 7.882505 2.462903 5.393135 6.868940 21 C 6.554745 8.806563 3.732658 4.832391 7.735568 22 C 7.280036 9.531832 4.877857 3.510297 8.354279 23 C 7.206580 9.422230 5.089873 2.592217 8.190269 24 C 6.384982 8.561693 4.252117 3.510859 7.372405 25 C 5.551864 7.754290 2.871212 4.833520 6.671738 26 C 4.023916 4.382675 4.427092 11.345553 4.659758 27 C 4.398078 4.502540 5.182016 11.509318 4.788079 28 C 5.483867 5.080344 6.531502 12.822274 5.635631 29 C 6.176473 5.530730 7.208145 13.915481 6.306681 30 C 5.916763 5.429110 6.690576 13.790394 6.209234 31 C 4.909448 4.874156 5.366030 12.572103 5.435024 32 H 2.101052 2.151162 6.370068 9.682547 1.081941 33 H 3.232416 2.149299 6.169744 12.299347 3.147101 34 H 3.261638 5.056507 1.907528 8.163358 4.409254 35 H 5.086753 6.131431 3.322087 10.947835 6.144542 36 H 6.908176 8.932342 3.350784 7.717407 8.207322 37 H 6.921474 9.124516 4.073546 5.635895 8.124809 38 H 8.109805 10.340673 5.835958 3.493170 9.151538 39 H 6.645485 8.712840 4.891961 3.494528 7.514760 40 H 5.142435 7.241763 2.525466 5.647407 6.240635 41 H 4.189416 4.576450 4.923846 10.699614 4.596016 42 H 7.124385 6.257631 8.281162 14.916465 7.132411 43 H 6.713677 6.095001 7.452702 14.704880 6.976500 44 H 3.262705 3.955250 4.086055 10.978986 4.118073 45 H 2.525008 4.187244 2.767007 9.223775 3.752447 46 H 5.647718 6.984984 2.990161 9.638257 6.683347 47 H 6.642694 7.932479 3.470414 10.546369 7.752711 48 H 6.086796 6.954802 4.179248 11.326968 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214494 4.789565 4.817749 3.915583 4.672553 18 C 6.680886 4.387789 4.270168 3.670776 4.346705 19 C 10.393926 8.972059 8.928114 8.919972 9.263387 20 C 7.399986 5.369006 5.282848 4.933551 5.478302 21 C 8.386631 6.411890 6.528380 6.146315 6.769076 22 C 9.268720 7.492013 7.594975 7.344615 7.885200 23 C 9.275043 7.683405 7.629074 7.543388 7.934279 24 C 8.392700 6.839681 6.597963 6.599050 6.872942 25 C 7.414247 5.641177 5.342740 5.237074 5.562512 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751895 3.587976 2.534604 3.622778 3.664327 28 C 4.416127 4.729767 3.809702 4.770120 4.655322 29 C 4.715268 5.090069 4.354538 5.125933 5.093478 30 C 4.372320 4.400175 3.851719 4.424445 4.634195 31 C 3.676390 3.114030 2.564716 3.127938 3.614971 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601235 4.874321 5.925274 34 H 4.413544 2.665743 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131671 5.747489 5.877042 4.951741 5.671675 37 H 8.625552 6.564925 6.820720 6.312900 7.046795 38 H 10.103849 8.352779 8.556534 8.275336 8.863584 39 H 8.645528 7.296844 6.939097 7.074748 7.214824 40 H 6.868789 5.155099 4.627086 4.613640 4.791246 41 H 4.046701 3.828658 2.726203 3.862672 3.817609 42 H 5.547964 6.138367 5.438428 6.176509 6.056793 43 H 5.013812 5.081042 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732846 4.178948 46 H 6.091043 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028544 2.502848 3.717706 1.403228 22 C 5.979266 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764113 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992561 8.553450 12.907454 9.546682 30 C 5.875431 8.224404 7.967954 12.731050 9.097490 31 C 4.534316 6.862769 6.616151 11.491816 7.770047 32 H 6.777138 7.955806 7.073274 8.927366 7.172769 33 H 5.731594 7.623523 7.225563 11.306783 8.092713 34 H 2.423631 4.173433 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741452 2.729871 4.583060 2.163391 38 H 6.866427 5.069176 4.648109 2.675454 3.408065 39 H 6.187451 5.883544 4.634032 2.675956 3.408612 40 H 3.784441 4.035261 2.687820 4.592466 2.152603 41 H 4.888078 7.130899 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616716 43 H 6.521786 8.787395 8.671921 13.627367 9.876298 44 H 3.380032 5.139838 5.009020 9.885452 6.130866 45 H 2.556541 3.927161 3.540191 8.132906 4.485797 46 H 2.766994 4.796203 4.187644 8.573825 5.083996 47 H 2.690435 4.482109 4.395357 9.435818 5.582034 48 H 3.436360 5.706858 5.403216 10.241556 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036480 9.077455 9.031273 7.922561 6.712386 27 C 8.698282 9.605504 9.359302 8.137002 7.052971 28 C 10.081533 10.988731 10.717730 9.473251 8.413844 29 C 10.846831 11.853708 11.708772 10.518602 9.377762 30 C 10.332355 11.439382 11.457456 10.361839 9.131771 31 C 8.978989 10.110014 10.189889 9.146946 7.885048 32 H 7.948453 8.400358 8.132902 7.369509 6.859027 33 H 9.105691 10.072794 10.137516 9.239039 8.180495 34 H 5.103343 5.998943 5.846432 4.729968 3.535819 35 H 6.804418 8.074366 8.403206 7.546280 6.171288 36 H 2.932190 4.252796 5.275705 5.288977 4.291944 37 H 1.085012 2.132905 3.389740 3.875431 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247794 9.040387 8.663089 7.389023 6.406316 42 H 11.923901 12.919675 12.745668 11.534793 10.415946 43 H 11.065119 12.224343 12.325167 11.275106 10.012322 44 H 7.095367 8.254099 8.567408 7.791191 6.554820 45 H 5.426155 6.526816 6.825768 6.107345 4.917482 46 H 6.440751 7.428331 7.307566 6.150643 4.920075 47 H 6.779485 7.936260 8.091765 7.127060 5.814713 48 H 7.831981 8.935015 8.935039 7.822236 6.540021 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627984 5.616687 6.436701 7.198459 7.208003 33 H 3.174155 3.707426 4.121300 4.109427 3.623703 34 H 3.195863 3.611649 4.996593 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302190 8.312497 9.600776 10.033373 9.220648 37 H 8.340761 9.143980 10.514598 11.166469 10.527505 38 H 10.055778 10.629493 12.015085 12.850795 12.390360 39 H 8.144733 8.174149 9.455689 10.593221 10.578457 40 H 5.893490 6.117420 7.455296 8.467900 8.313837 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996887 4.937640 4.995524 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324184 3.653432 4.731986 5.436511 5.219835 47 H 4.007344 4.726428 5.637062 5.957004 5.402465 48 H 2.666407 3.192195 3.926363 4.232193 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472058 0.000000 33 H 3.117166 4.163172 0.000000 34 H 4.434974 5.040312 4.990435 0.000000 35 H 2.835358 7.123706 4.775682 3.474752 0.000000 36 H 7.860925 8.760482 8.544703 5.216189 5.207826 37 H 9.150418 8.403826 9.278506 5.631691 6.818150 38 H 11.044760 9.155415 10.910925 7.022427 8.942672 39 H 9.441219 7.423482 9.517784 5.019204 8.084083 40 H 7.126847 6.494722 7.597347 2.752224 5.630485 41 H 3.369651 5.280840 4.269607 3.172575 4.523808 42 H 3.390748 7.979716 4.876512 6.933496 6.066637 43 H 2.136503 7.996127 4.120423 6.556915 4.579108 44 H 2.813038 5.156231 2.674050 3.644859 2.556627 45 H 4.109387 4.602896 3.785355 2.558479 3.022900 46 H 4.246919 7.426668 6.270240 2.646019 3.063027 47 H 4.426127 8.601575 6.839897 3.874282 2.512202 48 H 3.062285 7.887494 5.749373 3.741843 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312217 0.000000 38 H 4.712216 2.456520 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764149 4.301287 4.959124 2.472274 0.000000 41 H 8.207930 8.804211 10.086101 7.324561 5.426003 42 H 11.096124 12.249520 13.922144 11.567802 9.485742 43 H 9.734639 11.177309 13.144231 11.543738 9.235793 44 H 6.030748 7.107324 9.061391 8.306303 6.113499 45 H 4.832546 5.528721 7.345105 6.678566 4.606648 46 H 5.807122 6.876370 8.453258 6.377338 4.041525 47 H 5.372217 6.965023 8.864982 7.545735 5.158397 48 H 6.703002 8.111955 9.924057 8.087247 5.702681 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995938 4.538483 0.000000 45 H 4.566546 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390633 6.054385 4.766714 4.410454 47 H 4.896113 6.870052 5.981432 4.905123 4.824662 48 H 3.557315 5.128274 4.538815 4.413942 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695213086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000013 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2865 2405. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1332 709. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000025 0.000000718 0.000000289 2 9 0.000000285 0.000001108 0.000000665 3 9 -0.000000456 0.000000356 -0.000000106 4 8 -0.000000166 -0.000000018 -0.000000179 5 7 0.000000755 -0.000000058 0.000000212 6 7 0.000000794 -0.000000637 0.000000314 7 7 0.000000860 -0.000000519 0.000000301 8 7 -0.000000228 0.000000053 -0.000000070 9 7 -0.000000425 -0.000002050 -0.000001149 10 6 0.000000931 -0.000000834 0.000000244 11 6 0.000000942 -0.000000007 0.000000527 12 6 0.000000463 0.000000111 0.000000366 13 6 0.000000061 0.000000338 0.000000157 14 6 -0.000000189 0.000000642 0.000000179 15 6 -0.000000612 0.000000805 -0.000000018 16 6 -0.000000111 0.000000447 0.000000073 17 6 0.000000002 0.000000274 0.000000082 18 6 -0.000000131 -0.000000070 -0.000000060 19 6 -0.000000330 -0.000001733 -0.000000940 20 6 -0.000000201 -0.000000473 -0.000000312 21 6 -0.000000019 -0.000000641 -0.000000340 22 6 -0.000000077 -0.000001048 -0.000000533 23 6 -0.000000368 -0.000001266 -0.000000759 24 6 -0.000000477 -0.000001134 -0.000000792 25 6 -0.000000395 -0.000000757 -0.000000528 26 6 0.000000003 0.000000519 0.000000267 27 6 -0.000000209 0.000000349 0.000000021 28 6 -0.000000241 0.000000525 0.000000091 29 6 -0.000000108 0.000000914 0.000000332 30 6 0.000000092 0.000001098 0.000000502 31 6 0.000000133 0.000000911 0.000000473 32 1 0.000001034 -0.000001126 0.000000125 33 1 0.000000947 0.000000162 0.000000690 34 1 -0.000000163 -0.000000155 -0.000000140 35 1 -0.000000045 0.000000929 0.000000388 36 1 0.000000032 0.000000260 0.000000142 37 1 0.000000119 -0.000000447 -0.000000127 38 1 0.000000026 -0.000001171 -0.000000507 39 1 -0.000000620 -0.000001337 -0.000000941 40 1 -0.000000522 -0.000000610 -0.000000586 41 1 -0.000000320 0.000000051 -0.000000171 42 1 -0.000000146 0.000001042 0.000000375 43 1 0.000000200 0.000001385 0.000000731 44 1 0.000000638 0.000000466 0.000000571 45 1 0.000000526 0.000000060 0.000000370 46 1 -0.000000794 0.000000539 -0.000000243 47 1 -0.000000788 0.000001030 -0.000000017 48 1 -0.000000677 0.000000997 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 RMS 0.000000605 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 0.000000028 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= -4.18D-11 DEPred=-6.50D-12 R= 6.44D+00 Trust test= 6.44D+00 RLast= 6.05D-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 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.35929596D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235419D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 -0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85603 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 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0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000105 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.857031D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965471 7.979388 6.699118 2 9 0 -1.993586 10.817060 2.790059 3 9 0 2.391078 9.345643 -0.041700 4 8 0 1.083795 8.428311 4.480285 5 7 0 1.110956 11.214348 5.090828 6 7 0 2.125217 10.941051 5.939610 7 7 0 2.681782 12.650524 4.565854 8 7 0 -0.489284 7.380110 6.492278 9 7 0 3.766234 4.199928 11.972470 10 6 0 3.039715 11.827070 5.584908 11 6 0 1.460315 12.231182 4.281563 12 6 0 -0.109731 10.439017 5.114066 13 6 0 -0.053227 9.196319 4.182439 14 6 0 -1.352499 8.344420 4.379584 15 6 0 -1.369607 7.119276 3.455853 16 6 0 -1.475248 7.895612 5.810158 17 6 0 -2.183637 7.277654 8.054228 18 6 0 -0.864003 7.030442 7.772138 19 6 0 2.981162 4.681985 11.262305 20 6 0 0.123672 6.433771 8.681939 21 6 0 -0.110543 6.363049 10.063673 22 6 0 0.820054 5.787222 10.912890 23 6 0 2.016353 5.273843 10.389999 24 6 0 2.265938 5.345797 9.012364 25 6 0 1.325527 5.921031 8.171988 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188208 9.284995 1.974455 28 6 0 1.302798 9.709724 0.659451 29 6 0 0.338854 10.493382 0.044094 30 6 0 -0.779689 10.860659 0.785681 31 6 0 -0.892153 10.436134 2.099933 32 1 0 3.997090 11.884009 6.085695 33 1 0 0.802717 12.631581 3.522666 34 1 0 0.898809 7.980884 5.329979 35 1 0 -2.210900 8.979282 4.143886 36 1 0 -2.733832 7.069997 8.960796 37 1 0 -1.020631 6.776480 10.485653 38 1 0 0.630886 5.739985 11.979863 39 1 0 3.190909 4.948773 8.607955 40 1 0 1.514038 5.969879 7.105429 41 1 0 1.960921 8.672306 2.421530 42 1 0 0.461933 10.806428 -0.986570 43 1 0 -1.566283 11.471868 0.357106 44 1 0 -0.941651 11.087918 4.835976 45 1 0 -0.251920 10.115138 6.146430 46 1 0 -0.489823 6.497031 3.635494 47 1 0 -2.264912 6.519240 3.637492 48 1 0 -1.371363 7.427248 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927239 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795710 0.000000 5 N 5.446909 3.884528 5.610135 2.852281 0.000000 6 N 5.938300 5.186481 6.196134 3.086754 1.350499 7 N 7.632941 5.326735 5.677702 4.515304 2.192189 8 N 2.556056 5.270861 7.406259 2.760692 4.384770 9 N 9.349247 12.699552 13.141907 9.011522 10.178880 10 C 7.218614 5.845120 6.183602 4.073988 2.083184 11 C 6.596204 4.019174 5.280460 3.826628 1.345701 12 C 4.088694 3.015433 5.833647 2.422627 1.446290 13 C 4.036801 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848502 15 C 3.715554 3.808706 5.597530 2.963480 5.059244 16 C 1.737249 4.233737 7.162075 2.932752 4.268477 17 C 1.714649 6.346259 9.526209 4.977268 5.927364 18 C 2.543235 6.358896 8.775636 4.072377 5.347426 19 C 8.188894 11.583014 12.242485 7.976889 9.179137 20 C 3.982879 7.642661 9.472171 4.749098 6.060093 21 C 4.699298 8.734388 10.829245 6.071736 7.053818 22 C 6.073852 9.959731 11.624695 6.958687 7.964593 23 C 6.764699 10.225750 11.204478 6.763509 8.011901 24 C 6.297186 9.316402 9.899015 5.607058 7.152085 25 C 4.981852 7.997047 8.962591 4.469178 6.128523 26 C 5.267917 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595378 4.078214 1.344813 4.035932 4.683780 29 C 7.843984 3.617370 2.352932 4.949671 5.156109 30 C 6.931674 2.343710 3.610207 4.799895 4.715287 31 C 5.611305 1.354449 4.068829 3.688062 3.682868 32 H 8.006224 6.920101 6.824042 4.796507 3.125377 33 H 6.777314 3.412991 5.101469 4.320130 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249230 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257166 10.606046 6.041050 6.850890 37 H 4.423487 8.746147 11.360701 6.574314 7.303593 38 H 6.770153 10.822063 12.673477 7.979718 8.812373 39 H 7.122451 9.755189 9.735951 5.795237 7.480229 40 H 4.926380 7.377059 7.952763 3.622206 5.632544 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994052 6.125553 43 H 7.374027 2.555508 4.510054 5.769469 5.444452 44 H 4.150916 2.316400 6.159085 3.361913 2.072228 45 H 3.497178 3.845949 6.772778 2.721316 2.044502 46 H 4.208563 4.651743 5.471375 2.630549 5.189756 47 H 3.463577 4.388965 6.572919 3.945718 5.962609 48 H 4.611339 3.467618 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452118 6.445466 0.000000 9 N 9.194078 11.289223 7.632528 0.000000 10 C 1.321798 1.358184 5.749139 9.975072 0.000000 11 C 2.203554 1.322365 5.676362 11.356423 2.087228 12 C 2.434862 3.603310 3.376454 10.049231 3.473816 13 C 3.298083 4.422534 2.970542 10.011832 4.295819 14 C 4.612015 5.903614 2.477602 10.051375 5.733516 15 C 5.743588 6.945543 3.172204 10.364951 6.792520 16 C 4.717500 6.437264 1.305051 8.894116 5.990992 17 C 6.038072 8.044177 2.306734 7.760540 7.353784 18 C 5.252281 7.378223 1.378668 6.862484 6.559773 19 C 8.260728 10.412957 6.486681 1.163207 9.126253 20 C 5.642883 7.882519 2.462903 5.393134 6.868958 21 C 6.554740 8.806556 3.732656 4.832391 7.735566 22 C 7.280036 9.531831 4.877855 3.510297 8.354283 23 C 7.206599 9.422255 5.089872 2.592218 8.190296 24 C 6.385020 8.561741 4.252118 3.510859 7.372454 25 C 5.551901 7.754334 2.871214 4.833520 6.671785 26 C 4.023905 4.382673 4.427092 11.345555 4.659749 27 C 4.398063 4.502543 5.182016 11.509319 4.788068 28 C 5.483850 5.080343 6.531503 12.822276 5.635615 29 C 6.176456 5.530723 7.208145 13.915482 6.306664 30 C 5.916750 5.429099 6.690576 13.790395 6.209218 31 C 4.909438 4.874146 5.366030 12.572104 5.435011 32 H 2.101052 2.151162 6.370084 9.682588 1.081941 33 H 3.232416 2.149299 6.169749 12.299365 3.147101 34 H 3.261643 5.056523 1.907529 8.163359 4.409265 35 H 5.086754 6.131428 3.322087 10.947835 6.144542 36 H 6.908183 8.932339 3.350784 7.717404 8.207327 37 H 6.921453 9.124487 4.073541 5.635896 8.124787 38 H 8.109794 10.340660 5.835955 3.493170 9.151530 39 H 6.645537 8.712908 4.891964 3.494528 7.514828 40 H 5.142492 7.241828 2.525470 5.647407 6.240701 41 H 4.189401 4.576460 4.923847 10.699615 4.596009 42 H 7.124367 6.257622 8.281162 14.916467 7.132391 43 H 6.713665 6.094986 7.452701 14.704882 6.976483 44 H 3.262707 3.955246 4.086051 10.978986 4.118073 45 H 2.525012 4.187244 2.767007 9.223774 3.752450 46 H 5.647716 6.984993 2.990158 9.638250 6.683350 47 H 6.642694 7.932482 3.470412 10.546364 7.752713 48 H 6.086790 6.954803 4.179246 11.326962 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901003 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969526 2.522589 1.504339 2.481252 17 C 7.214487 4.789557 4.817746 3.915583 4.672556 18 C 6.680888 4.387785 4.270167 3.670775 4.346705 19 C 10.393945 8.972061 8.928115 8.919971 9.263383 20 C 7.399993 5.369003 5.282847 4.933551 5.478301 21 C 8.386618 6.411874 6.528371 6.146312 6.769077 22 C 9.268713 7.492000 7.594968 7.344613 7.885200 23 C 9.275059 7.683406 7.629075 7.543387 7.934275 24 C 8.392736 6.839695 6.597971 6.599051 6.872934 25 C 7.414281 5.641192 5.342750 5.237075 5.562505 26 C 3.319162 2.518453 1.525002 2.538019 2.997949 27 C 3.751907 3.587975 2.534604 3.622778 3.664328 28 C 4.416135 4.729767 3.809702 4.770120 4.655324 29 C 4.715270 5.090069 4.354538 5.125933 5.093480 30 C 4.372316 4.400176 3.851719 4.424445 4.634196 31 C 3.676386 3.114031 2.564716 3.127938 3.614973 32 H 3.132196 4.460723 5.220261 6.637591 7.643310 33 H 1.081055 2.858750 3.601244 4.874322 5.925282 34 H 4.413559 2.665744 1.923670 2.470586 3.066011 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131662 5.747481 5.877040 4.951741 5.671679 37 H 8.625519 6.564896 6.820704 6.312895 7.046799 38 H 10.103831 8.352759 8.556522 8.275333 8.863586 39 H 8.645583 7.296867 6.939111 7.074751 7.214814 40 H 6.868843 5.155128 4.627105 4.613643 4.791234 41 H 4.046718 3.828658 2.726203 3.862673 3.817610 42 H 5.547965 6.138368 5.438428 6.176509 6.056795 43 H 5.013803 5.081043 4.701132 5.099703 5.346586 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299564 1.091280 2.177377 2.732849 4.178950 46 H 6.091053 4.227280 2.788534 2.170420 1.092464 47 H 6.849702 4.710597 3.515007 2.171285 1.092981 48 H 5.882896 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722665 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327709 5.206822 4.270279 1.429010 2.800917 24 C 5.545463 4.944574 3.764667 2.452433 2.425319 25 C 4.161917 3.764110 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756190 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546681 30 C 5.875430 8.224402 7.967952 12.731051 9.097489 31 C 4.534315 6.862766 6.616150 11.491817 7.770046 32 H 6.777147 7.955817 7.073290 8.927404 7.172792 33 H 5.731592 7.623510 7.225561 11.306799 8.092716 34 H 2.423632 4.173432 3.158320 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607625 2.940727 37 H 4.829015 2.741456 2.729870 4.583061 2.163391 38 H 6.866425 5.069179 4.648109 2.675454 3.408064 39 H 6.187452 5.883540 4.634031 2.675956 3.408612 40 H 3.784443 4.035256 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753094 6.897771 42 H 7.643366 10.059192 9.629702 13.924448 10.616715 43 H 6.521785 8.787392 8.671919 13.627368 9.876297 44 H 3.380025 5.139824 5.009011 9.885451 6.130859 45 H 2.556541 3.927154 3.540187 8.132905 4.485793 46 H 2.766994 4.796206 4.187644 8.573819 5.083993 47 H 2.690436 4.482115 4.395358 9.435813 5.582033 48 H 3.436360 5.706861 5.403216 10.241551 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036472 9.077448 9.031274 7.922570 6.712395 27 C 8.698274 9.605497 9.359303 8.137011 7.052980 28 C 10.081526 10.988725 10.717731 9.473260 8.413852 29 C 10.846823 11.853701 11.708772 10.518610 9.377770 30 C 10.332347 11.439376 11.457456 10.361847 9.131779 31 C 8.978980 10.110007 10.189889 9.146954 7.885055 32 H 7.948456 8.400368 8.132936 7.369565 6.859079 33 H 9.105675 10.072783 10.137529 9.239072 8.180526 34 H 5.103336 5.998937 5.846433 4.729977 3.535830 35 H 6.804415 8.074364 8.403206 7.546282 6.171290 36 H 2.932193 4.252798 5.275703 5.288972 4.291939 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247787 9.040381 8.663090 7.389032 6.406325 42 H 11.923893 12.919669 12.745668 11.534800 10.415953 43 H 11.065111 12.224337 12.325167 11.275113 10.012330 44 H 7.095346 8.254082 8.567405 7.791200 6.554829 45 H 5.426136 6.526800 6.825765 6.107356 4.917494 46 H 6.440752 7.428331 7.307561 6.150633 4.920066 47 H 6.779491 7.936264 8.091761 7.127049 5.814702 48 H 7.831981 8.935015 8.935034 7.822229 6.540014 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627972 5.616670 6.436680 7.198436 7.207983 33 H 3.174170 3.707452 4.121326 4.109444 3.623708 34 H 3.195862 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059845 4.106761 36 H 7.302188 8.312496 9.600775 10.033372 9.220646 37 H 8.340746 9.143965 10.514584 11.166455 10.527489 38 H 10.055767 10.629482 12.015074 12.850784 12.390349 39 H 8.144748 8.174165 9.455704 10.593235 10.578470 40 H 5.893508 6.117438 7.455313 8.467915 8.313852 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995528 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324186 3.653434 4.731989 5.436514 5.219838 47 H 4.007345 4.726429 5.637062 5.957005 5.402465 48 H 2.666408 3.192195 3.926364 4.232195 3.842984 31 32 33 34 35 31 C 0.000000 32 H 6.472043 0.000000 33 H 3.117169 4.163172 0.000000 34 H 4.434974 5.040322 4.990451 0.000000 35 H 2.835357 7.123707 4.775677 3.474753 0.000000 36 H 7.860922 8.760493 8.544686 5.216189 5.207827 37 H 9.150402 8.403809 9.278469 5.631679 6.818144 38 H 11.044748 9.155412 10.910903 7.022418 8.942669 39 H 9.441233 7.423559 9.517835 5.019218 8.084087 40 H 7.126862 6.494793 7.597397 2.752247 5.630489 41 H 3.369651 5.280826 4.269637 3.172574 4.523807 42 H 3.390748 7.979690 4.876529 6.933496 6.066636 43 H 2.136503 7.996107 4.120421 6.556915 4.579107 44 H 2.813041 5.156232 2.674042 3.644859 2.556624 45 H 4.109389 4.602899 3.785351 2.558478 3.022905 46 H 4.246922 7.426669 6.270255 2.646015 3.063027 47 H 4.426128 8.601576 6.839901 3.874280 2.512201 48 H 3.062286 7.887489 5.749383 3.741839 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312228 0.000000 38 H 4.712220 2.456520 0.000000 39 H 6.302908 4.960175 4.306913 0.000000 40 H 4.764142 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804197 10.086091 7.324577 5.426023 42 H 11.096123 12.249505 13.922133 11.567816 9.485757 43 H 9.734636 11.177293 13.144220 11.543751 9.235807 44 H 6.030733 7.107291 9.061367 8.306322 6.113521 45 H 4.832538 5.528689 7.345083 6.678586 4.606675 46 H 5.807126 6.876374 8.453260 6.377324 4.041509 47 H 5.372223 6.965035 8.864989 7.545718 5.158376 48 H 6.703006 8.111958 9.924058 8.087238 5.702671 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995943 4.538487 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494521 6.390636 6.054387 4.766712 4.410453 47 H 4.896113 6.870053 5.981433 4.905119 4.824664 48 H 3.557314 5.128276 4.538817 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693327438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000012 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 3.44D-15 for 933. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2248 1240. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 933. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3127 789. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000711 0.000000321 2 9 0.000000345 0.000001090 0.000000671 3 9 -0.000000427 0.000000344 -0.000000116 4 8 -0.000000135 -0.000000066 -0.000000038 5 7 0.000000689 -0.000000163 0.000000443 6 7 0.000000692 -0.000000548 0.000000106 7 7 0.000001122 -0.000000462 0.000000415 8 7 -0.000000164 0.000000039 -0.000000051 9 7 -0.000000435 -0.000002036 -0.000001163 10 6 0.000000930 -0.000000782 0.000000268 11 6 0.000000867 -0.000000225 0.000000450 12 6 0.000000514 0.000000224 0.000000384 13 6 0.000000014 0.000000310 0.000000163 14 6 -0.000000165 0.000000659 0.000000160 15 6 -0.000000657 0.000000820 -0.000000041 16 6 -0.000000185 0.000000458 0.000000145 17 6 -0.000000010 0.000000250 0.000000103 18 6 -0.000000115 -0.000000049 -0.000000136 19 6 -0.000000199 -0.000001814 -0.000000810 20 6 -0.000000199 -0.000000479 -0.000000359 21 6 -0.000000056 -0.000000651 -0.000000340 22 6 -0.000000259 -0.000000992 -0.000000459 23 6 -0.000000332 -0.000001275 -0.000000817 24 6 -0.000000422 -0.000001120 -0.000000898 25 6 -0.000000454 -0.000000684 -0.000000564 26 6 -0.000000033 0.000000537 0.000000184 27 6 -0.000000213 0.000000344 0.000000029 28 6 -0.000000262 0.000000546 0.000000065 29 6 -0.000000105 0.000000899 0.000000327 30 6 0.000000071 0.000001096 0.000000554 31 6 0.000000113 0.000000906 0.000000463 32 1 0.000001015 -0.000001121 0.000000122 33 1 0.000000907 0.000000210 0.000000607 34 1 -0.000000169 -0.000000116 -0.000000178 35 1 -0.000000023 0.000000936 0.000000386 36 1 -0.000000001 0.000000277 0.000000116 37 1 0.000000132 -0.000000497 -0.000000123 38 1 0.000000018 -0.000001200 -0.000000481 39 1 -0.000000583 -0.000001320 -0.000000941 40 1 -0.000000491 -0.000000602 -0.000000546 41 1 -0.000000338 0.000000061 -0.000000174 42 1 -0.000000148 0.000001051 0.000000362 43 1 0.000000205 0.000001390 0.000000721 44 1 0.000000639 0.000000460 0.000000602 45 1 0.000000527 0.000000037 0.000000309 46 1 -0.000000782 0.000000536 -0.000000236 47 1 -0.000000776 0.000001032 -0.000000023 48 1 -0.000000678 0.000000980 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002036 RMS 0.000000605 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 0.000000034 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= 4.82D-11 DEPred=-5.86D-12 R=-8.23D+00 Trust test=-8.23D+00 RLast= 5.74D-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 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-2.31930197D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235425D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85603 A3 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 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0.00000 0.01324 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-9.994218D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979384 6.699118 2 9 0 -1.993587 10.817065 2.790059 3 9 0 2.391067 9.345634 -0.041707 4 8 0 1.083792 8.428312 4.480284 5 7 0 1.110963 11.214343 5.090829 6 7 0 2.125213 10.941047 5.939626 7 7 0 2.681809 12.650496 4.565853 8 7 0 -0.489285 7.380117 6.492280 9 7 0 3.766243 4.199944 11.972471 10 6 0 3.039723 11.827053 5.584923 11 6 0 1.460342 12.231161 4.281553 12 6 0 -0.109730 10.439021 5.114063 13 6 0 -0.053230 9.196322 4.182438 14 6 0 -1.352503 8.344425 4.379587 15 6 0 -1.369617 7.119282 3.455855 16 6 0 -1.475251 7.895617 5.810160 17 6 0 -2.183640 7.277648 8.054227 18 6 0 -0.864004 7.030442 7.772139 19 6 0 2.981169 4.681998 11.262306 20 6 0 0.123672 6.433773 8.681940 21 6 0 -0.110559 6.363017 10.063669 22 6 0 0.820040 5.787192 10.912886 23 6 0 2.016357 5.273852 10.390000 24 6 0 2.265958 5.345840 9.012369 25 6 0 1.325545 5.921071 8.171993 26 6 0 0.071669 9.646019 2.730610 27 6 0 1.188201 9.284992 1.974451 28 6 0 1.302790 9.709719 0.659447 29 6 0 0.338846 10.493378 0.044090 30 6 0 -0.779694 10.860659 0.785679 31 6 0 -0.892157 10.436136 2.099932 32 1 0 3.997093 11.883990 6.085720 33 1 0 0.802756 12.631556 3.522643 34 1 0 0.898805 7.980888 5.329980 35 1 0 -2.210903 8.979290 4.143890 36 1 0 -2.733837 7.069988 8.960794 37 1 0 -1.020662 6.776416 10.485646 38 1 0 0.630859 5.739929 11.979855 39 1 0 3.190944 4.948845 8.607964 40 1 0 1.514068 5.969944 7.105437 41 1 0 1.960913 8.672301 2.421525 42 1 0 0.461924 10.806423 -0.986575 43 1 0 -1.566287 11.471871 0.357105 44 1 0 -0.941645 11.087927 4.835970 45 1 0 -0.251924 10.115144 6.146427 46 1 0 -0.489834 6.497036 3.635493 47 1 0 -2.264923 6.519248 3.637497 48 1 0 -1.371375 7.427255 2.407453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927245 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639108 4.246559 4.795711 0.000000 5 N 5.446917 3.884534 5.610139 2.852275 0.000000 6 N 5.938298 5.186487 6.196157 3.086758 1.350499 7 N 7.632951 5.326748 5.677698 4.515287 2.192189 8 N 2.556056 5.270862 7.406259 2.760691 4.384764 9 N 9.349248 12.699552 13.141906 9.011521 10.178865 10 C 7.218615 5.845131 6.183620 4.073983 2.083184 11 C 6.596218 4.019185 5.280444 3.826610 1.345701 12 C 4.088704 3.015432 5.833647 2.422627 1.446290 13 C 4.036805 2.886263 4.882651 1.404054 2.500585 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715548 3.808704 5.597529 2.963483 5.059243 16 C 1.737249 4.233738 7.162074 2.932752 4.268475 17 C 1.714648 6.346263 9.526209 4.977270 5.927370 18 C 2.543235 6.358898 8.775636 4.072378 5.347424 19 C 8.188896 11.583014 12.242484 7.976887 9.179125 20 C 3.982879 7.642663 9.472171 4.749098 6.060088 21 C 4.699297 8.734400 10.829255 6.071747 7.053838 22 C 6.073851 9.959740 11.624703 6.958696 7.964606 23 C 6.764700 10.225750 11.204477 6.763508 8.011890 24 C 6.297188 9.316393 9.899004 5.607045 7.152050 25 C 4.981853 7.997037 8.962579 4.469163 6.128487 26 C 5.267920 2.374904 3.627062 2.359780 3.018345 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595379 4.078214 1.344813 4.035933 4.683785 29 C 7.843985 3.617370 2.352932 4.949672 5.156115 30 C 6.931678 2.343710 3.610208 4.799896 4.715294 31 C 5.611309 1.354449 4.068829 3.688062 3.682874 32 H 8.006220 6.920112 6.824070 4.796505 3.125377 33 H 6.777335 3.413004 5.101431 4.320106 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249221 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257170 10.606046 6.041051 6.850897 37 H 4.423485 8.746170 11.360719 6.574334 7.303634 38 H 6.770152 10.822078 12.673492 7.979732 8.812400 39 H 7.122454 9.755172 9.735931 5.795215 7.480175 40 H 4.926384 7.377040 7.952740 3.622174 5.632483 41 H 6.561040 4.513746 2.589579 2.251080 3.782800 42 H 8.877449 4.504732 2.597744 5.994053 6.125560 43 H 7.374031 2.555509 4.510054 5.769469 5.444459 44 H 4.150934 2.316398 6.159081 3.361913 2.072229 45 H 3.497185 3.845945 6.772780 2.721318 2.044502 46 H 4.208558 4.651740 5.471371 2.630551 5.189754 47 H 3.463567 4.388964 6.572917 3.945720 5.962608 48 H 4.611333 3.467615 4.882062 3.365500 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452106 6.445453 0.000000 9 N 9.194057 11.289190 7.632529 0.000000 10 C 1.321798 1.358184 5.749125 9.975038 0.000000 11 C 2.203554 1.322366 5.676354 11.356401 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298088 4.422529 2.970542 10.011832 4.295819 14 C 4.612014 5.903611 2.477602 10.051377 5.733514 15 C 5.743591 6.945537 3.172207 10.364957 6.792519 16 C 4.717493 6.437260 1.305051 8.894117 5.990986 17 C 6.038067 8.044181 2.306733 7.760541 7.353780 18 C 5.252271 7.378216 1.378668 6.862485 6.559762 19 C 8.260707 10.412927 6.486681 1.163207 9.126221 20 C 5.642869 7.882505 2.462903 5.393135 6.868940 21 C 6.554752 8.806572 3.732659 4.832391 7.735576 22 C 7.280042 9.531839 4.877857 3.510297 8.354286 23 C 7.206579 9.422229 5.089873 2.592218 8.190268 24 C 6.384975 8.561684 4.252116 3.510859 7.372396 25 C 5.551856 7.754281 2.871211 4.833520 6.671729 26 C 4.023918 4.382674 4.427092 11.345554 4.659759 27 C 4.398081 4.502538 5.182016 11.509318 4.788081 28 C 5.483871 5.080342 6.531502 12.822275 5.635633 29 C 6.176475 5.530730 7.208145 13.915482 6.306683 30 C 5.916765 5.429110 6.690577 13.790395 6.209236 31 C 4.909450 4.874156 5.366030 12.572104 5.435025 32 H 2.101052 2.151162 6.370067 9.682546 1.081941 33 H 3.232416 2.149299 6.169743 12.299347 3.147101 34 H 3.261639 5.056504 1.907528 8.163359 4.409253 35 H 5.086753 6.131430 3.322087 10.947835 6.144542 36 H 6.908178 8.932346 3.350784 7.717408 8.207324 37 H 6.921487 9.124531 4.073547 5.635895 8.124823 38 H 8.109815 10.340685 5.835959 3.493171 9.151550 39 H 6.645472 8.712824 4.891960 3.494529 7.514744 40 H 5.142420 7.241746 2.525465 5.647407 6.240618 41 H 4.189419 4.576448 4.923846 10.699614 4.596018 42 H 7.124388 6.257631 8.281162 14.916466 7.132413 43 H 6.713679 6.095002 7.452702 14.704881 6.976502 44 H 3.262705 3.955250 4.086056 10.978987 4.118073 45 H 2.525007 4.187244 2.767008 9.223776 3.752447 46 H 5.647719 6.984982 2.990162 9.638258 6.683348 47 H 6.642695 7.932478 3.470414 10.546370 7.752711 48 H 6.086798 6.954800 4.179249 11.326969 6.993735 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392782 1.554162 0.000000 14 C 4.798794 2.543870 1.566112 0.000000 15 C 5.900996 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214497 4.789567 4.817750 3.915583 4.672552 18 C 6.680887 4.387791 4.270169 3.670776 4.346705 19 C 10.393925 8.972060 8.928114 8.919973 9.263388 20 C 7.399986 5.369007 5.282848 4.933551 5.478302 21 C 8.386639 6.411896 6.528383 6.146316 6.769075 22 C 9.268726 7.492018 7.594978 7.344616 7.885199 23 C 9.275043 7.683406 7.629075 7.543388 7.934280 24 C 8.392692 6.839677 6.597960 6.599049 6.872943 25 C 7.414239 5.641173 5.342737 5.237073 5.562514 26 C 3.319156 2.518453 1.525002 2.538018 2.997947 27 C 3.751892 3.587976 2.534604 3.622778 3.664326 28 C 4.416124 4.729767 3.809702 4.770120 4.655322 29 C 4.715266 5.090069 4.354538 5.125933 5.093477 30 C 4.372319 4.400175 3.851719 4.424445 4.634194 31 C 3.676389 3.114030 2.564716 3.127938 3.614971 32 H 3.132196 4.460722 5.220264 6.637589 7.643311 33 H 1.081055 2.858751 3.601232 4.874319 5.925271 34 H 4.413541 2.665743 1.923669 2.470586 3.066015 35 H 4.906287 2.736234 2.168904 1.093369 2.154248 36 H 8.131675 5.747492 5.877043 4.951740 5.671673 37 H 8.625566 6.564936 6.820726 6.312902 7.046793 38 H 10.103860 8.352787 8.556538 8.275337 8.863583 39 H 8.645515 7.296836 6.939092 7.074747 7.214827 40 H 6.868773 5.155089 4.627079 4.613638 4.791249 41 H 4.046698 3.828658 2.726203 3.862672 3.817609 42 H 5.547962 6.138367 5.438428 6.176509 6.056793 43 H 5.013812 5.081042 4.701132 5.099704 5.346584 44 H 2.717334 1.091099 2.189647 2.811386 4.223509 45 H 3.299566 1.091280 2.177376 2.732846 4.178949 46 H 6.091040 4.227281 2.788534 2.170420 1.092464 47 H 6.849697 4.710597 3.515007 2.171285 1.092981 48 H 5.882890 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699282 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028543 2.502848 3.717706 1.403228 22 C 5.979266 4.406300 3.774383 2.452352 2.424895 23 C 6.327709 5.206823 4.270279 1.429011 2.800918 24 C 5.545462 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764113 2.486908 3.718390 1.402643 26 C 3.865294 6.247920 5.756191 10.290604 6.763102 27 C 4.872063 7.236188 6.550399 10.519816 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992561 8.553450 12.907454 9.546682 30 C 5.875431 8.224405 7.967954 12.731051 9.097490 31 C 4.534316 6.862769 6.616152 11.491816 7.770048 32 H 6.777138 7.955808 7.073274 8.927364 7.172769 33 H 5.731594 7.623527 7.225565 11.306783 8.092714 34 H 2.423631 4.173433 3.158320 7.100099 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607628 2.940729 37 H 4.829020 2.741450 2.729871 4.583060 2.163392 38 H 6.866427 5.069175 4.648109 2.675454 3.408065 39 H 6.187450 5.883545 4.634032 2.675957 3.408612 40 H 3.784440 4.035262 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269364 9.753094 6.897771 42 H 7.643366 10.059193 9.629703 13.924448 10.616716 43 H 6.521786 8.787396 8.671921 13.627367 9.876298 44 H 3.380033 5.139841 5.009022 9.885454 6.130868 45 H 2.556542 3.927164 3.540193 8.132907 4.485799 46 H 2.766994 4.796202 4.187644 8.573826 5.083996 47 H 2.690435 4.482107 4.395356 9.435819 5.582033 48 H 3.436360 5.706857 5.403216 10.241557 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036483 9.077458 9.031274 7.922559 6.712383 27 C 8.698285 9.605507 9.359302 8.137000 7.052968 28 C 10.081536 10.988734 10.717731 9.473249 8.413841 29 C 10.846834 11.853710 11.708772 10.518600 9.377759 30 C 10.332359 11.439385 11.457456 10.361837 9.131769 31 C 8.978992 10.110017 10.189889 9.146944 7.885045 32 H 7.948461 8.400365 8.132900 7.369498 6.859017 33 H 9.105699 10.072800 10.137516 9.239032 8.180488 34 H 5.103346 5.998945 5.846432 4.729966 3.535816 35 H 6.804419 8.074367 8.403207 7.546279 6.171287 36 H 2.932188 4.252795 5.275706 5.288979 4.291945 37 H 1.085012 2.132904 3.389739 3.875431 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247797 9.040390 8.663089 7.389020 6.406312 42 H 11.923904 12.919678 12.745668 11.534790 10.415943 43 H 11.065122 12.224346 12.325168 11.275104 10.012320 44 H 7.095373 8.254104 8.567409 7.791187 6.554816 45 H 5.426162 6.526822 6.825769 6.107341 4.917477 46 H 6.440750 7.428330 7.307567 6.150645 4.920078 47 H 6.779482 7.936258 8.091765 7.127063 5.814716 48 H 7.831980 8.935015 8.935039 7.822238 6.540022 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627986 5.616690 6.436705 7.198462 7.208005 33 H 3.174151 3.707419 4.121293 4.109422 3.623699 34 H 3.195863 3.611649 4.996593 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302191 8.312497 9.600776 10.033374 9.220649 37 H 8.340767 9.143985 10.514603 11.166475 10.527510 38 H 10.055783 10.629497 12.015089 12.850799 12.390364 39 H 8.144728 8.174144 9.455684 10.593216 10.578452 40 H 5.893484 6.117414 7.455290 8.467894 8.313831 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996887 4.937640 4.995524 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438010 46 H 3.324184 3.653431 4.731985 5.436510 5.219834 47 H 4.007344 4.726428 5.637061 5.957004 5.402464 48 H 2.666407 3.192195 3.926363 4.232193 3.842981 31 32 33 34 35 31 C 0.000000 32 H 6.472059 0.000000 33 H 3.117163 4.163172 0.000000 34 H 4.434974 5.040311 4.990432 0.000000 35 H 2.835358 7.123707 4.775682 3.474752 0.000000 36 H 7.860926 8.760484 8.544707 5.216190 5.207826 37 H 9.150424 8.403840 9.278520 5.631696 6.818152 38 H 11.044764 9.155427 10.910936 7.022431 8.942674 39 H 9.441215 7.423464 9.517771 5.019199 8.084082 40 H 7.126842 6.494704 7.597332 2.752216 5.630483 41 H 3.369651 5.280843 4.269601 3.172575 4.523807 42 H 3.390748 7.979719 4.876507 6.933496 6.066637 43 H 2.136503 7.996129 4.120421 6.556915 4.579108 44 H 2.813038 5.156231 2.674052 3.644859 2.556627 45 H 4.109387 4.602895 3.785356 2.558479 3.022899 46 H 4.246919 7.426668 6.270237 2.646020 3.063027 47 H 4.426127 8.601575 6.839894 3.874282 2.512202 48 H 3.062284 7.887496 5.749370 3.741843 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312213 0.000000 38 H 4.712214 2.456519 0.000000 39 H 6.302916 4.960174 4.306913 0.000000 40 H 4.764152 4.301287 4.959124 2.472274 0.000000 41 H 8.207930 8.804216 10.086105 7.324555 5.425996 42 H 11.096124 12.249525 13.922148 11.567797 9.485737 43 H 9.734640 11.177314 13.144236 11.543733 9.235788 44 H 6.030751 7.107335 9.061399 8.306296 6.113490 45 H 4.832549 5.528733 7.345114 6.678558 4.606638 46 H 5.807121 6.876368 8.453256 6.377341 4.041530 47 H 5.372214 6.965018 8.864978 7.545739 5.158403 48 H 6.703001 8.111954 9.924056 8.087249 5.702683 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995938 4.538483 0.000000 45 H 4.566546 7.201886 6.089706 1.771813 0.000000 46 H 3.494518 6.390632 6.054384 4.766714 4.410454 47 H 4.896112 6.870051 5.981432 4.905123 4.824662 48 H 3.557314 5.128274 4.538814 4.413942 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1694929828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000018 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2598. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2598. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2423 1733. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000021 0.000000710 0.000000304 2 9 0.000000279 0.000001110 0.000000670 3 9 -0.000000458 0.000000358 -0.000000105 4 8 -0.000000153 -0.000000025 -0.000000187 5 7 0.000000649 -0.000000173 0.000000234 6 7 0.000000829 -0.000000598 0.000000304 7 7 0.000000952 -0.000000568 0.000000406 8 7 -0.000000233 0.000000079 -0.000000149 9 7 -0.000000432 -0.000002043 -0.000001155 10 6 0.000000938 -0.000000762 0.000000167 11 6 0.000000992 0.000000031 0.000000554 12 6 0.000000458 0.000000105 0.000000366 13 6 0.000000059 0.000000350 0.000000162 14 6 -0.000000198 0.000000653 0.000000197 15 6 -0.000000605 0.000000799 -0.000000014 16 6 -0.000000058 0.000000425 0.000000076 17 6 -0.000000065 0.000000281 0.000000097 18 6 -0.000000168 -0.000000052 -0.000000071 19 6 -0.000000422 -0.000001681 -0.000001024 20 6 -0.000000178 -0.000000490 -0.000000268 21 6 -0.000000027 -0.000000644 -0.000000314 22 6 0.000000021 -0.000001095 -0.000000562 23 6 -0.000000349 -0.000001278 -0.000000728 24 6 -0.000000479 -0.000001149 -0.000000693 25 6 -0.000000358 -0.000000773 -0.000000540 26 6 -0.000000010 0.000000527 0.000000264 27 6 -0.000000202 0.000000350 0.000000008 28 6 -0.000000240 0.000000521 0.000000099 29 6 -0.000000115 0.000000920 0.000000337 30 6 0.000000104 0.000001093 0.000000490 31 6 0.000000139 0.000000907 0.000000475 32 1 0.000000996 -0.000001133 0.000000106 33 1 0.000000899 0.000000179 0.000000646 34 1 -0.000000167 -0.000000159 -0.000000134 35 1 -0.000000045 0.000000928 0.000000384 36 1 0.000000048 0.000000262 0.000000139 37 1 0.000000118 -0.000000434 -0.000000131 38 1 0.000000026 -0.000001163 -0.000000515 39 1 -0.000000634 -0.000001336 -0.000000941 40 1 -0.000000532 -0.000000608 -0.000000599 41 1 -0.000000315 0.000000051 -0.000000171 42 1 -0.000000145 0.000001041 0.000000376 43 1 0.000000199 0.000001383 0.000000734 44 1 0.000000638 0.000000472 0.000000559 45 1 0.000000529 0.000000062 0.000000375 46 1 -0.000000795 0.000000538 -0.000000245 47 1 -0.000000789 0.000001031 -0.000000016 48 1 -0.000000677 0.000001001 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000033 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= -5.05D-11 DEPred=-9.99D-12 R= 5.05D+00 Trust test= 5.05D+00 RLast= 7.42D-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 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.18566537D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85603 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 -0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 -0.00000 0.00000 0.00000 0.00000 2.14387 A41 2.15706 0.00000 0.00000 -0.00000 -0.00000 2.15705 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 0.00000 -0.00000 -0.00000 2.24930 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11524 0.00000 0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09904 -0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 -0.00000 0.00000 -0.00000 -0.00000 2.09545 A59 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A60 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A66 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 A73 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A74 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A75 2.06190 0.00000 0.00000 -0.00000 -0.00000 2.06190 A76 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A77 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11911 0.00000 0.00000 0.00000 0.00000 2.11911 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08132 A81 2.08307 0.00000 0.00000 0.00000 0.00000 2.08307 A82 2.05228 -0.00000 0.00000 -0.00000 -0.00000 2.05228 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14198 0.00000 0.00000 0.00000 0.00000 3.14198 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11675 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11245 -0.00000 0.00000 0.00000 0.00000 -3.11245 D5 1.28153 -0.00000 0.00000 0.00000 0.00000 1.28153 D6 -0.82131 0.00000 0.00000 0.00000 0.00000 -0.82131 D7 -2.92051 -0.00000 0.00000 0.00000 0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11641 -0.00000 0.00000 0.00000 0.00000 3.11642 D10 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D11 -3.13235 0.00000 0.00000 0.00000 0.00000 -3.13235 D12 -3.11433 0.00000 0.00000 -0.00000 -0.00000 -3.11433 D13 0.03879 -0.00000 0.00000 -0.00000 -0.00000 0.03879 D14 -1.55501 0.00000 0.00000 0.00001 0.00001 -1.55500 D15 2.58199 0.00000 0.00000 0.00001 0.00001 2.58201 D16 0.54350 0.00000 0.00000 0.00001 0.00001 0.54352 D17 1.55411 0.00000 0.00000 0.00002 0.00002 1.55412 D18 -0.59207 0.00000 0.00000 0.00002 0.00002 -0.59206 D19 -2.63057 0.00000 0.00000 0.00002 0.00002 -2.63055 D20 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00194 -0.00000 0.00000 -0.00000 -0.00000 0.00194 D25 3.13150 0.00000 0.00000 0.00000 0.00000 3.13150 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12395 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D30 0.92915 0.00000 0.00000 0.00001 0.00001 0.92916 D31 3.04369 0.00000 0.00000 0.00001 0.00001 3.04370 D32 -1.12534 0.00000 0.00000 0.00001 0.00001 -1.12534 D33 3.05757 0.00000 0.00000 0.00001 0.00001 3.05758 D34 -1.11107 0.00000 0.00000 0.00001 0.00001 -1.11106 D35 1.00308 0.00000 0.00000 0.00001 0.00001 1.00308 D36 -1.13879 -0.00000 0.00000 0.00001 0.00001 -1.13878 D37 0.97575 0.00000 0.00000 0.00001 0.00001 0.97576 D38 3.08990 0.00000 0.00000 0.00001 0.00001 3.08991 D39 -1.05793 0.00000 0.00000 0.00000 0.00000 -1.05793 D40 1.07178 0.00000 0.00000 0.00000 0.00000 1.07178 D41 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D42 3.11586 0.00000 0.00000 0.00000 0.00000 3.11586 D43 -1.03762 0.00000 0.00000 0.00000 0.00000 -1.03762 D44 1.02644 -0.00000 0.00000 0.00000 0.00000 1.02645 D45 1.00840 -0.00000 0.00000 0.00000 0.00000 1.00841 D46 3.13812 0.00000 0.00000 0.00000 0.00000 3.13812 D47 -1.08101 -0.00000 0.00000 0.00000 0.00000 -1.08101 D48 -0.01089 -0.00000 0.00000 -0.00000 -0.00000 -0.01089 D49 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D50 2.07147 0.00000 0.00000 -0.00000 -0.00000 2.07147 D51 -1.05710 0.00000 0.00000 -0.00000 -0.00000 -1.05710 D52 -2.10969 -0.00000 0.00000 -0.00000 -0.00000 -2.10969 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00833 -0.00000 0.00000 0.00000 0.00000 1.00833 D55 3.10322 -0.00000 0.00000 0.00000 0.00000 3.10322 D56 -1.09004 -0.00000 0.00000 0.00000 0.00000 -1.09004 D57 -1.13137 0.00000 0.00000 0.00000 0.00000 -1.13136 D58 0.96352 0.00000 0.00000 0.00000 0.00000 0.96352 D59 3.05346 0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08729 -0.00000 0.00000 0.00000 0.00000 3.08729 D61 -1.10100 0.00000 0.00000 0.00000 0.00000 -1.10100 D62 0.98893 -0.00000 0.00000 0.00000 0.00000 0.98893 D63 2.36269 -0.00000 0.00000 -0.00001 -0.00001 2.36268 D64 -0.80738 -0.00000 0.00000 -0.00000 -0.00000 -0.80739 D65 -1.76930 -0.00000 0.00000 -0.00001 -0.00001 -1.76931 D66 1.34381 -0.00000 0.00000 -0.00001 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0.00000 3.13969 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11695 0.00000 0.00000 0.00000 0.00000 -3.11695 D88 0.01525 0.00000 0.00000 0.00000 0.00000 0.01525 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D94 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D95 -0.00368 0.00000 0.00000 -0.00000 -0.00000 -0.00368 D96 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13291 0.00000 0.00000 -0.00000 -0.00000 -3.13291 D99 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D100 0.00489 0.00000 0.00000 -0.00000 -0.00000 0.00489 D101 -3.12897 0.00000 0.00000 -0.00000 -0.00000 -3.12897 D102 0.01324 0.00000 0.00000 -0.00000 -0.00000 0.01324 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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=-9.600588D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965472 7.979387 6.699118 2 9 0 -1.993586 10.817060 2.790059 3 9 0 2.391078 9.345643 -0.041700 4 8 0 1.083795 8.428311 4.480285 5 7 0 1.110956 11.214348 5.090828 6 7 0 2.125217 10.941050 5.939610 7 7 0 2.681782 12.650523 4.565854 8 7 0 -0.489284 7.380110 6.492278 9 7 0 3.766234 4.199929 11.972470 10 6 0 3.039716 11.827069 5.584909 11 6 0 1.460316 12.231181 4.281563 12 6 0 -0.109731 10.439017 5.114066 13 6 0 -0.053227 9.196319 4.182439 14 6 0 -1.352499 8.344420 4.379584 15 6 0 -1.369607 7.119276 3.455853 16 6 0 -1.475248 7.895612 5.810158 17 6 0 -2.183637 7.277653 8.054228 18 6 0 -0.864003 7.030442 7.772138 19 6 0 2.981163 4.681986 11.262305 20 6 0 0.123672 6.433771 8.681940 21 6 0 -0.110544 6.363049 10.063673 22 6 0 0.820054 5.787221 10.912890 23 6 0 2.016353 5.273843 10.389999 24 6 0 2.265939 5.345798 9.012364 25 6 0 1.325527 5.921032 8.171988 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188208 9.284995 1.974455 28 6 0 1.302798 9.709724 0.659451 29 6 0 0.338853 10.493382 0.044094 30 6 0 -0.779689 10.860659 0.785681 31 6 0 -0.892153 10.436134 2.099933 32 1 0 3.997091 11.884008 6.085695 33 1 0 0.802717 12.631581 3.522666 34 1 0 0.898809 7.980883 5.329979 35 1 0 -2.210900 8.979282 4.143886 36 1 0 -2.733832 7.069996 8.960796 37 1 0 -1.020631 6.776479 10.485653 38 1 0 0.630886 5.739984 11.979863 39 1 0 3.190910 4.948775 8.607955 40 1 0 1.514038 5.969881 7.105429 41 1 0 1.960921 8.672306 2.421530 42 1 0 0.461933 10.806428 -0.986570 43 1 0 -1.566283 11.471869 0.357106 44 1 0 -0.941651 11.087918 4.835976 45 1 0 -0.251920 10.115138 6.146431 46 1 0 -0.489824 6.497031 3.635494 47 1 0 -2.264913 6.519241 3.637492 48 1 0 -1.371363 7.427249 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927240 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795710 0.000000 5 N 5.446910 3.884528 5.610135 2.852281 0.000000 6 N 5.938301 5.186481 6.196134 3.086754 1.350499 7 N 7.632942 5.326735 5.677702 4.515304 2.192189 8 N 2.556056 5.270861 7.406259 2.760692 4.384770 9 N 9.349247 12.699552 13.141907 9.011522 10.178879 10 C 7.218614 5.845120 6.183602 4.073988 2.083184 11 C 6.596205 4.019174 5.280460 3.826628 1.345701 12 C 4.088694 3.015433 5.833647 2.422627 1.446290 13 C 4.036802 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848502 15 C 3.715554 3.808706 5.597530 2.963480 5.059244 16 C 1.737249 4.233737 7.162075 2.932752 4.268477 17 C 1.714649 6.346259 9.526209 4.977268 5.927365 18 C 2.543235 6.358896 8.775636 4.072377 5.347425 19 C 8.188895 11.583014 12.242485 7.976888 9.179137 20 C 3.982879 7.642661 9.472171 4.749098 6.060093 21 C 4.699298 8.734388 10.829245 6.071736 7.053818 22 C 6.073852 9.959731 11.624695 6.958687 7.964593 23 C 6.764699 10.225750 11.204478 6.763509 8.011901 24 C 6.297186 9.316402 9.899015 5.607057 7.152084 25 C 4.981852 7.997047 8.962591 4.469178 6.128522 26 C 5.267917 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595378 4.078214 1.344813 4.035932 4.683780 29 C 7.843984 3.617370 2.352932 4.949671 5.156109 30 C 6.931674 2.343710 3.610207 4.799895 4.715287 31 C 5.611306 1.354449 4.068829 3.688062 3.682868 32 H 8.006224 6.920101 6.824042 4.796507 3.125377 33 H 6.777315 3.412991 5.101469 4.320130 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249230 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257166 10.606046 6.041050 6.850891 37 H 4.423487 8.746148 11.360701 6.574314 7.303594 38 H 6.770154 10.822063 12.673478 7.979718 8.812373 39 H 7.122451 9.755188 9.735950 5.795237 7.480228 40 H 4.926380 7.377059 7.952762 3.622205 5.632542 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994052 6.125553 43 H 7.374027 2.555508 4.510054 5.769469 5.444452 44 H 4.150917 2.316399 6.159085 3.361913 2.072228 45 H 3.497178 3.845949 6.772778 2.721317 2.044502 46 H 4.208563 4.651743 5.471375 2.630549 5.189756 47 H 3.463576 4.388965 6.572918 3.945718 5.962609 48 H 4.611339 3.467617 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452118 6.445465 0.000000 9 N 9.194077 11.289222 7.632528 0.000000 10 C 1.321798 1.358184 5.749139 9.975071 0.000000 11 C 2.203554 1.322365 5.676362 11.356422 2.087228 12 C 2.434862 3.603310 3.376454 10.049231 3.473816 13 C 3.298083 4.422534 2.970542 10.011832 4.295819 14 C 4.612015 5.903614 2.477602 10.051376 5.733516 15 C 5.743588 6.945542 3.172204 10.364951 6.792520 16 C 4.717500 6.437265 1.305051 8.894117 5.990992 17 C 6.038072 8.044178 2.306734 7.760540 7.353784 18 C 5.252281 7.378222 1.378668 6.862484 6.559773 19 C 8.260727 10.412957 6.486681 1.163207 9.126252 20 C 5.642882 7.882518 2.462903 5.393134 6.868957 21 C 6.554741 8.806556 3.732656 4.832391 7.735566 22 C 7.280036 9.531831 4.877855 3.510297 8.354283 23 C 7.206598 9.422254 5.089872 2.592218 8.190295 24 C 6.385019 8.561739 4.252118 3.510859 7.372452 25 C 5.551900 7.754333 2.871214 4.833520 6.671783 26 C 4.023905 4.382673 4.427092 11.345555 4.659749 27 C 4.398063 4.502543 5.182016 11.509319 4.788068 28 C 5.483850 5.080343 6.531503 12.822276 5.635616 29 C 6.176456 5.530723 7.208145 13.915482 6.306664 30 C 5.916750 5.429099 6.690576 13.790395 6.209218 31 C 4.909438 4.874147 5.366030 12.572104 5.435011 32 H 2.101052 2.151162 6.370083 9.682587 1.081941 33 H 3.232416 2.149299 6.169749 12.299365 3.147101 34 H 3.261643 5.056522 1.907529 8.163359 4.409265 35 H 5.086754 6.131428 3.322087 10.947835 6.144542 36 H 6.908183 8.932339 3.350784 7.717405 8.207327 37 H 6.921454 9.124488 4.073542 5.635896 8.124787 38 H 8.109795 10.340660 5.835956 3.493170 9.151530 39 H 6.645535 8.712906 4.891964 3.494528 7.514826 40 H 5.142490 7.241826 2.525470 5.647407 6.240699 41 H 4.189401 4.576460 4.923847 10.699615 4.596009 42 H 7.124367 6.257623 8.281162 14.916466 7.132392 43 H 6.713665 6.094986 7.452701 14.704882 6.976483 44 H 3.262708 3.955246 4.086051 10.978986 4.118073 45 H 2.525012 4.187244 2.767007 9.223774 3.752450 46 H 5.647716 6.984992 2.990158 9.638251 6.683350 47 H 6.642694 7.932482 3.470412 10.546364 7.752713 48 H 6.086791 6.954803 4.179246 11.326963 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901003 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969527 2.522589 1.504339 2.481252 17 C 7.214488 4.789558 4.817747 3.915583 4.672556 18 C 6.680888 4.387785 4.270167 3.670775 4.346705 19 C 10.393944 8.972061 8.928114 8.919971 9.263383 20 C 7.399993 5.369003 5.282847 4.933551 5.478301 21 C 8.386619 6.411874 6.528371 6.146312 6.769077 22 C 9.268714 7.492000 7.594968 7.344613 7.885200 23 C 9.275059 7.683406 7.629075 7.543387 7.934275 24 C 8.392735 6.839694 6.597971 6.599051 6.872935 25 C 7.414280 5.641191 5.342749 5.237075 5.562505 26 C 3.319162 2.518453 1.525002 2.538019 2.997949 27 C 3.751907 3.587975 2.534604 3.622778 3.664328 28 C 4.416136 4.729767 3.809702 4.770120 4.655323 29 C 4.715270 5.090069 4.354538 5.125933 5.093479 30 C 4.372316 4.400176 3.851719 4.424445 4.634196 31 C 3.676386 3.114031 2.564716 3.127938 3.614973 32 H 3.132195 4.460723 5.220261 6.637591 7.643310 33 H 1.081055 2.858750 3.601244 4.874322 5.925282 34 H 4.413558 2.665744 1.923670 2.470586 3.066012 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131662 5.747481 5.877040 4.951741 5.671678 37 H 8.625520 6.564897 6.820704 6.312895 7.046799 38 H 10.103831 8.352759 8.556523 8.275333 8.863586 39 H 8.645581 7.296866 6.939111 7.074751 7.214815 40 H 6.868842 5.155127 4.627105 4.613643 4.791234 41 H 4.046718 3.828658 2.726203 3.862673 3.817610 42 H 5.547966 6.138368 5.438428 6.176509 6.056795 43 H 5.013803 5.081043 4.701132 5.099703 5.346586 44 H 2.717328 1.091099 2.189647 2.811382 4.223506 45 H 3.299564 1.091280 2.177377 2.732849 4.178950 46 H 6.091053 4.227280 2.788534 2.170420 1.092464 47 H 6.849702 4.710597 3.515007 2.171285 1.092981 48 H 5.882896 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229928 0.000000 21 C 4.722665 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327709 5.206822 4.270279 1.429011 2.800917 24 C 5.545463 4.944574 3.764667 2.452433 2.425319 25 C 4.161917 3.764110 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756190 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519817 7.365668 28 C 6.126853 8.529533 7.903410 11.853926 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546681 30 C 5.875430 8.224402 7.967952 12.731051 9.097489 31 C 4.534315 6.862766 6.616150 11.491817 7.770046 32 H 6.777147 7.955817 7.073290 8.927403 7.172792 33 H 5.731592 7.623510 7.225561 11.306798 8.092716 34 H 2.423632 4.173433 3.158320 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607625 2.940727 37 H 4.829015 2.741456 2.729870 4.583061 2.163391 38 H 6.866425 5.069179 4.648109 2.675454 3.408064 39 H 6.187452 5.883541 4.634031 2.675956 3.408612 40 H 3.784443 4.035257 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753094 6.897771 42 H 7.643366 10.059192 9.629702 13.924448 10.616715 43 H 6.521785 8.787392 8.671919 13.627368 9.876297 44 H 3.380025 5.139824 5.009011 9.885451 6.130859 45 H 2.556542 3.927155 3.540187 8.132905 4.485793 46 H 2.766994 4.796206 4.187644 8.573820 5.083994 47 H 2.690436 4.482115 4.395358 9.435814 5.582033 48 H 3.436360 5.706861 5.403216 10.241552 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036472 9.077448 9.031274 7.922569 6.712395 27 C 8.698274 9.605497 9.359303 8.137011 7.052979 28 C 10.081526 10.988725 10.717731 9.473259 8.413852 29 C 10.846824 11.853701 11.708772 10.518610 9.377770 30 C 10.332347 11.439376 11.457456 10.361846 9.131779 31 C 8.978980 10.110007 10.189889 9.146954 7.885055 32 H 7.948457 8.400368 8.132935 7.369564 6.859078 33 H 9.105675 10.072784 10.137528 9.239071 8.180525 34 H 5.103336 5.998937 5.846432 4.729976 3.535829 35 H 6.804415 8.074364 8.403206 7.546282 6.171290 36 H 2.932193 4.252798 5.275703 5.288973 4.291939 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247787 9.040381 8.663090 7.389031 6.406325 42 H 11.923894 12.919669 12.745668 11.534800 10.415953 43 H 11.065111 12.224337 12.325167 11.275113 10.012329 44 H 7.095347 8.254082 8.567405 7.791200 6.554829 45 H 5.426136 6.526801 6.825765 6.107355 4.917494 46 H 6.440753 7.428331 7.307561 6.150634 4.920066 47 H 6.779492 7.936264 8.091761 7.127049 5.814702 48 H 7.831981 8.935015 8.935035 7.822230 6.540015 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627973 5.616671 6.436680 7.198437 7.207983 33 H 3.174170 3.707451 4.121326 4.109444 3.623709 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059845 4.106761 36 H 7.302188 8.312496 9.600775 10.033372 9.220646 37 H 8.340746 9.143966 10.514584 11.166455 10.527490 38 H 10.055768 10.629483 12.015075 12.850784 12.390349 39 H 8.144747 8.174164 9.455703 10.593235 10.578470 40 H 5.893507 6.117438 7.455312 8.467914 8.313851 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995528 4.059898 45 H 3.463033 4.490934 5.717381 6.142524 5.438013 46 H 3.324186 3.653434 4.731989 5.436513 5.219838 47 H 4.007345 4.726429 5.637062 5.957005 5.402465 48 H 2.666408 3.192195 3.926364 4.232194 3.842984 31 32 33 34 35 31 C 0.000000 32 H 6.472043 0.000000 33 H 3.117169 4.163172 0.000000 34 H 4.434974 5.040322 4.990451 0.000000 35 H 2.835357 7.123707 4.775677 3.474753 0.000000 36 H 7.860923 8.760493 8.544686 5.216189 5.207827 37 H 9.150403 8.403810 9.278470 5.631679 6.818144 38 H 11.044749 9.155413 10.910903 7.022419 8.942669 39 H 9.441233 7.423556 9.517833 5.019217 8.084087 40 H 7.126862 6.494791 7.597395 2.752247 5.630488 41 H 3.369651 5.280826 4.269637 3.172574 4.523807 42 H 3.390748 7.979691 4.876529 6.933496 6.066636 43 H 2.136503 7.996107 4.120421 6.556915 4.579107 44 H 2.813041 5.156232 2.674042 3.644859 2.556624 45 H 4.109389 4.602899 3.785351 2.558478 3.022905 46 H 4.246922 7.426669 6.270254 2.646015 3.063027 47 H 4.426128 8.601576 6.839901 3.874280 2.512201 48 H 3.062286 7.887489 5.749383 3.741839 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312228 0.000000 38 H 4.712220 2.456521 0.000000 39 H 6.302908 4.960175 4.306913 0.000000 40 H 4.764142 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804197 10.086091 7.324576 5.426022 42 H 11.096123 12.249506 13.922133 11.567815 9.485756 43 H 9.734636 11.177293 13.144221 11.543750 9.235806 44 H 6.030734 7.107291 9.061368 8.306321 6.113520 45 H 4.832539 5.528690 7.345083 6.678585 4.606674 46 H 5.807126 6.876374 8.453260 6.377325 4.041510 47 H 5.372223 6.965035 8.864989 7.545719 5.158377 48 H 6.703006 8.111958 9.924058 8.087239 5.702671 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995943 4.538487 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494521 6.390635 6.054387 4.766712 4.410453 47 H 4.896113 6.870052 5.981433 4.905119 4.824664 48 H 3.557314 5.128276 4.538817 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693230018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.55D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2645 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2257 201. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000021 0.000000727 0.000000307 2 9 0.000000360 0.000001084 0.000000660 3 9 -0.000000410 0.000000338 -0.000000129 4 8 -0.000000154 -0.000000062 -0.000000018 5 7 0.000000851 -0.000000170 0.000000548 6 7 0.000000538 -0.000000498 -0.000000048 7 7 0.000001232 -0.000000354 0.000000375 8 7 -0.000000204 0.000000054 -0.000000042 9 7 -0.000000361 -0.000002081 -0.000001097 10 6 0.000000930 -0.000000877 0.000000369 11 6 0.000000648 -0.000000371 0.000000450 12 6 0.000000576 0.000000313 0.000000397 13 6 0.000000004 0.000000318 0.000000146 14 6 -0.000000173 0.000000659 0.000000149 15 6 -0.000000662 0.000000821 -0.000000046 16 6 -0.000000120 0.000000432 0.000000191 17 6 -0.000000012 0.000000248 0.000000118 18 6 -0.000000073 -0.000000037 -0.000000220 19 6 -0.000000528 -0.000001613 -0.000001103 20 6 -0.000000200 -0.000000481 -0.000000372 21 6 -0.000000051 -0.000000665 -0.000000266 22 6 -0.000000088 -0.000001071 -0.000000511 23 6 -0.000000196 -0.000001356 -0.000000711 24 6 -0.000000445 -0.000001133 -0.000000699 25 6 -0.000000397 -0.000000708 -0.000000571 26 6 -0.000000028 0.000000535 0.000000163 27 6 -0.000000252 0.000000353 0.000000065 28 6 -0.000000256 0.000000538 0.000000082 29 6 -0.000000107 0.000000905 0.000000309 30 6 0.000000049 0.000001102 0.000000577 31 6 0.000000137 0.000000880 0.000000490 32 1 0.000001053 -0.000001107 0.000000132 33 1 0.000000922 0.000000228 0.000000597 34 1 -0.000000162 -0.000000111 -0.000000193 35 1 -0.000000022 0.000000930 0.000000386 36 1 -0.000000015 0.000000273 0.000000131 37 1 0.000000114 -0.000000493 -0.000000127 38 1 -0.000000007 -0.000001186 -0.000000517 39 1 -0.000000620 -0.000001297 -0.000000958 40 1 -0.000000499 -0.000000596 -0.000000549 41 1 -0.000000340 0.000000064 -0.000000181 42 1 -0.000000146 0.000001054 0.000000353 43 1 0.000000205 0.000001393 0.000000715 44 1 0.000000645 0.000000439 0.000000614 45 1 0.000000525 0.000000039 0.000000278 46 1 -0.000000783 0.000000536 -0.000000237 47 1 -0.000000775 0.000001029 -0.000000025 48 1 -0.000000678 0.000000975 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002081 RMS 0.000000607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000043 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= -4.09D-12 DEPred=-9.60D-12 R= 4.26D-01 Trust test= 4.26D-01 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-3.27774906D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235425D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85603 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 -0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14387 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15706 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000161 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.355343D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979382 6.699118 2 9 0 -1.993587 10.817066 2.790060 3 9 0 2.391065 9.345632 -0.041708 4 8 0 1.083791 8.428312 4.480283 5 7 0 1.110965 11.214342 5.090830 6 7 0 2.125212 10.941045 5.939628 7 7 0 2.681815 12.650490 4.565854 8 7 0 -0.489285 7.380118 6.492281 9 7 0 3.766244 4.199949 11.972471 10 6 0 3.039725 11.827048 5.584926 11 6 0 1.460347 12.231157 4.281553 12 6 0 -0.109729 10.439022 5.114063 13 6 0 -0.053230 9.196323 4.182438 14 6 0 -1.352504 8.344426 4.379587 15 6 0 -1.369619 7.119283 3.455855 16 6 0 -1.475251 7.895618 5.810160 17 6 0 -2.183641 7.277646 8.054227 18 6 0 -0.864005 7.030442 7.772139 19 6 0 2.981170 4.682002 11.262306 20 6 0 0.123672 6.433774 8.681940 21 6 0 -0.110562 6.363011 10.063668 22 6 0 0.820038 5.787188 10.912885 23 6 0 2.016358 5.273854 10.390000 24 6 0 2.265963 5.345849 9.012370 25 6 0 1.325548 5.921078 8.171994 26 6 0 0.071668 9.646019 2.730610 27 6 0 1.188199 9.284991 1.974450 28 6 0 1.302788 9.709718 0.659446 29 6 0 0.338845 10.493378 0.044090 30 6 0 -0.779695 10.860660 0.785679 31 6 0 -0.892158 10.436136 2.099932 32 1 0 3.997094 11.883984 6.085725 33 1 0 0.802764 12.631552 3.522640 34 1 0 0.898805 7.980888 5.329979 35 1 0 -2.210904 8.979292 4.143891 36 1 0 -2.733838 7.069985 8.960793 37 1 0 -1.020668 6.776405 10.485645 38 1 0 0.630854 5.739919 11.979854 39 1 0 3.190950 4.948860 8.607966 40 1 0 1.514074 5.969956 7.105439 41 1 0 1.960912 8.672300 2.421524 42 1 0 0.461923 10.806422 -0.986575 43 1 0 -1.566288 11.471871 0.357104 44 1 0 -0.941643 11.087929 4.835969 45 1 0 -0.251925 10.115146 6.146427 46 1 0 -0.489836 6.497036 3.635492 47 1 0 -2.264925 6.519250 3.637497 48 1 0 -1.371378 7.427256 2.407453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927247 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639109 4.246558 4.795711 0.000000 5 N 5.446919 3.884535 5.610140 2.852274 0.000000 6 N 5.938298 5.186489 6.196160 3.086758 1.350499 7 N 7.632953 5.326751 5.677698 4.515284 2.192189 8 N 2.556056 5.270861 7.406259 2.760690 4.384762 9 N 9.349248 12.699551 13.141905 9.011520 10.178861 10 C 7.218615 5.845133 6.183623 4.073981 2.083184 11 C 6.596221 4.019188 5.280443 3.826607 1.345701 12 C 4.088706 3.015432 5.833647 2.422627 1.446290 13 C 4.036806 2.886263 4.882651 1.404054 2.500585 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715546 3.808703 5.597528 2.963483 5.059243 16 C 1.737249 4.233739 7.162074 2.932752 4.268475 17 C 1.714648 6.346264 9.526209 4.977270 5.927371 18 C 2.543235 6.358899 8.775635 4.072378 5.347424 19 C 8.188895 11.583013 12.242483 7.976887 9.179120 20 C 3.982879 7.642663 9.472170 4.749098 6.060087 21 C 4.699296 8.734402 10.829256 6.071749 7.053840 22 C 6.073851 9.959742 11.624705 6.958697 7.964607 23 C 6.764700 10.225750 11.204477 6.763508 8.011887 24 C 6.297189 9.316391 9.899002 5.607042 7.152042 25 C 4.981854 7.997036 8.962577 4.469161 6.128479 26 C 5.267920 2.374904 3.627062 2.359780 3.018345 27 C 6.424961 3.624395 2.348501 2.650283 3.666085 28 C 7.595379 4.078214 1.344813 4.035933 4.683786 29 C 7.843986 3.617370 2.352932 4.949672 5.156117 30 C 6.931678 2.343710 3.610208 4.799896 4.715295 31 C 5.611310 1.354449 4.068829 3.688062 3.682876 32 H 8.006220 6.920115 6.824075 4.796504 3.125377 33 H 6.777340 3.413007 5.101426 4.320102 2.136046 34 H 4.099660 4.781321 5.739720 0.977953 3.249219 35 H 2.845766 2.292924 6.231497 3.357343 4.114238 36 H 2.448639 7.257172 10.606046 6.041052 6.850899 37 H 4.423485 8.746174 11.360722 6.574337 7.303641 38 H 6.770152 10.822081 12.673494 7.979735 8.812404 39 H 7.122454 9.755168 9.735927 5.795211 7.480164 40 H 4.926384 7.377037 7.952736 3.622168 5.632471 41 H 6.561040 4.513746 2.589579 2.251080 3.782800 42 H 8.877449 4.504732 2.597744 5.994053 6.125562 43 H 7.374032 2.555509 4.510054 5.769469 5.444461 44 H 4.150939 2.316398 6.159081 3.361913 2.072229 45 H 3.497187 3.845944 6.772781 2.721319 2.044501 46 H 4.208556 4.651740 5.471370 2.630551 5.189753 47 H 3.463565 4.388964 6.572916 3.945720 5.962608 48 H 4.611332 3.467614 4.882062 3.365500 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452103 6.445449 0.000000 9 N 9.194050 11.289181 7.632529 0.000000 10 C 1.321798 1.358184 5.749121 9.975029 0.000000 11 C 2.203554 1.322366 5.676351 11.356395 2.087228 12 C 2.434861 3.603310 3.376454 10.049228 3.473815 13 C 3.298088 4.422528 2.970542 10.011831 4.295819 14 C 4.612013 5.903610 2.477602 10.051377 5.733513 15 C 5.743591 6.945536 3.172208 10.364958 6.792519 16 C 4.717491 6.437260 1.305051 8.894117 5.990984 17 C 6.038065 8.044182 2.306733 7.760541 7.353779 18 C 5.252269 7.378214 1.378668 6.862484 6.559759 19 C 8.260701 10.412919 6.486681 1.163207 9.126212 20 C 5.642865 7.882501 2.462903 5.393135 6.868935 21 C 6.554753 8.806573 3.732660 4.832390 7.735576 22 C 7.280042 9.531838 4.877858 3.510297 8.354285 23 C 7.206574 9.422222 5.089873 2.592217 8.190260 24 C 6.384965 8.561672 4.252116 3.510859 7.372383 25 C 5.551845 7.754269 2.871211 4.833520 6.671717 26 C 4.023920 4.382674 4.427092 11.345553 4.659761 27 C 4.398084 4.502538 5.182015 11.509318 4.788083 28 C 5.483874 5.080343 6.531502 12.822274 5.635636 29 C 6.176479 5.530733 7.208145 13.915481 6.306687 30 C 5.916768 5.429114 6.690576 13.790394 6.209240 31 C 4.909452 4.874158 5.366030 12.572103 5.435028 32 H 2.101052 2.151162 6.370062 9.682534 1.081941 33 H 3.232416 2.149299 6.169742 12.299341 3.147101 34 H 3.261637 5.056501 1.907528 8.163358 4.409250 35 H 5.086752 6.131431 3.322087 10.947835 6.144542 36 H 6.908177 8.932347 3.350784 7.717408 8.207323 37 H 6.921492 9.124537 4.073548 5.635895 8.124828 38 H 8.109817 10.340688 5.835959 3.493170 9.151552 39 H 6.645458 8.712807 4.891960 3.494529 7.514726 40 H 5.142405 7.241729 2.525464 5.647406 6.240600 41 H 4.189422 4.576446 4.923845 10.699614 4.596019 42 H 7.124391 6.257634 8.281162 14.916465 7.132417 43 H 6.713682 6.095006 7.452702 14.704880 6.976506 44 H 3.262705 3.955251 4.086057 10.978987 4.118073 45 H 2.525006 4.187244 2.767007 9.223775 3.752446 46 H 5.647719 6.984980 2.990163 9.638260 6.683347 47 H 6.642694 7.932477 3.470415 10.546371 7.752710 48 H 6.086799 6.954800 4.179250 11.326970 6.993736 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392781 1.554162 0.000000 14 C 4.798794 2.543870 1.566112 0.000000 15 C 5.900995 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969530 2.522590 1.504339 2.481251 17 C 7.214499 4.789569 4.817751 3.915583 4.672551 18 C 6.680886 4.387792 4.270169 3.670776 4.346705 19 C 10.393920 8.972059 8.928114 8.919973 9.263389 20 C 7.399984 5.369007 5.282849 4.933551 5.478303 21 C 8.386642 6.411900 6.528385 6.146317 6.769074 22 C 9.268727 7.492021 7.594980 7.344617 7.885199 23 C 9.275038 7.683406 7.629075 7.543388 7.934281 24 C 8.392683 6.839673 6.597958 6.599049 6.872946 25 C 7.414230 5.641169 5.342735 5.237073 5.562516 26 C 3.319155 2.518453 1.525002 2.538018 2.997947 27 C 3.751891 3.587976 2.534604 3.622777 3.664326 28 C 4.416123 4.729767 3.809702 4.770120 4.655321 29 C 4.715267 5.090069 4.354538 5.125933 5.093477 30 C 4.372321 4.400175 3.851719 4.424445 4.634194 31 C 3.676391 3.114030 2.564716 3.127938 3.614970 32 H 3.132196 4.460722 5.220264 6.637588 7.643311 33 H 1.081055 2.858751 3.601231 4.874319 5.925270 34 H 4.413538 2.665742 1.923669 2.470586 3.066016 35 H 4.906288 2.736234 2.168904 1.093369 2.154248 36 H 8.131677 5.747494 5.877044 4.951740 5.671672 37 H 8.625574 6.564943 6.820730 6.312904 7.046792 38 H 10.103864 8.352791 8.556541 8.275338 8.863582 39 H 8.645501 7.296830 6.939088 7.074747 7.214830 40 H 6.868760 5.155082 4.627075 4.613638 4.791253 41 H 4.046695 3.828658 2.726203 3.862672 3.817609 42 H 5.547963 6.138367 5.438428 6.176509 6.056792 43 H 5.013814 5.081042 4.701132 5.099704 5.346584 44 H 2.717334 1.091099 2.189648 2.811387 4.223509 45 H 3.299566 1.091280 2.177376 2.732845 4.178948 46 H 6.091039 4.227281 2.788534 2.170420 1.092464 47 H 6.849697 4.710597 3.515007 2.171285 1.092981 48 H 5.882889 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699282 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722668 3.028542 2.502848 3.717706 1.403228 22 C 5.979266 4.406300 3.774383 2.452351 2.424895 23 C 6.327710 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944578 3.764668 2.452433 2.425319 25 C 4.161916 3.764114 2.486908 3.718390 1.402643 26 C 3.865294 6.247920 5.756192 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126852 8.529534 7.903411 11.853925 8.745429 29 C 6.579276 8.992561 8.553450 12.907453 9.546682 30 C 5.875431 8.224405 7.967954 12.731050 9.097490 31 C 4.534317 6.862770 6.616152 11.491816 7.770048 32 H 6.777136 7.955805 7.073270 8.927353 7.172763 33 H 5.731595 7.623530 7.225565 11.306778 8.092713 34 H 2.423631 4.173433 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216019 6.607628 2.940729 37 H 4.829020 2.741449 2.729871 4.583060 2.163392 38 H 6.866428 5.069175 4.648109 2.675454 3.408065 39 H 6.187450 5.883545 4.634032 2.675956 3.408612 40 H 3.784440 4.035263 2.687820 4.592465 2.152603 41 H 4.888078 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616716 43 H 6.521786 8.787397 8.671922 13.627367 9.876299 44 H 3.380035 5.139845 5.009024 9.885453 6.130869 45 H 2.556542 3.927166 3.540194 8.132907 4.485800 46 H 2.766994 4.796201 4.187644 8.573828 5.083997 47 H 2.690435 4.482105 4.395356 9.435820 5.582034 48 H 3.436360 5.706856 5.403216 10.241558 6.526206 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036485 9.077459 9.031273 7.922557 6.712381 27 C 8.698287 9.605508 9.359302 8.136998 7.052965 28 C 10.081538 10.988735 10.717730 9.473247 8.413839 29 C 10.846836 11.853712 11.708772 10.518598 9.377757 30 C 10.332360 11.439387 11.457456 10.361835 9.131767 31 C 8.978994 10.110019 10.189889 9.146942 7.885043 32 H 7.948460 8.400363 8.132891 7.369483 6.859003 33 H 9.105703 10.072802 10.137513 9.239024 8.180480 34 H 5.103348 5.998947 5.846432 4.729964 3.535813 35 H 6.804419 8.074367 8.403207 7.546279 6.171286 36 H 2.932187 4.252795 5.275706 5.288980 4.291946 37 H 1.085012 2.132904 3.389739 3.875431 3.404305 38 H 2.147023 1.084641 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394876 2.142716 1.084191 41 H 8.247799 9.040391 8.663089 7.389018 6.406310 42 H 11.923906 12.919680 12.745668 11.534788 10.415941 43 H 11.065124 12.224348 12.325168 11.275102 10.012318 44 H 7.095378 8.254108 8.567409 7.791184 6.554813 45 H 5.426166 6.526825 6.825769 6.107338 4.917473 46 H 6.440750 7.428331 7.307568 6.150648 4.920081 47 H 6.779481 7.936257 8.091766 7.127066 5.814720 48 H 7.831980 8.935015 8.935041 7.822240 6.540024 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627988 5.616693 6.436709 7.198468 7.208010 33 H 3.174149 3.707415 4.121289 4.109419 3.623699 34 H 3.195863 3.611649 4.996593 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302191 8.312497 9.600776 10.033374 9.220650 37 H 8.340771 9.143989 10.514607 11.166478 10.527514 38 H 10.055785 10.629500 12.015092 12.850802 12.390367 39 H 8.144725 8.174140 9.455680 10.593213 10.578449 40 H 5.893480 6.117409 7.455286 8.467890 8.313828 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745622 3.996887 4.937639 4.995523 4.059893 45 H 3.463033 4.490935 5.717383 6.142523 5.438010 46 H 3.324183 3.653430 4.731984 5.436509 5.219834 47 H 4.007343 4.726427 5.637061 5.957003 5.402464 48 H 2.666406 3.192194 3.926363 4.232192 3.842981 31 32 33 34 35 31 C 0.000000 32 H 6.472063 0.000000 33 H 3.117164 4.163173 0.000000 34 H 4.434974 5.040308 4.990428 0.000000 35 H 2.835358 7.123706 4.775684 3.474752 0.000000 36 H 7.860927 8.760482 8.544711 5.216190 5.207826 37 H 9.150428 8.403844 9.278529 5.631700 6.818153 38 H 11.044767 9.155428 10.910940 7.022433 8.942675 39 H 9.441211 7.423444 9.517759 5.019195 8.084081 40 H 7.126838 6.494685 7.597320 2.752210 5.630482 41 H 3.369651 5.280845 4.269596 3.172575 4.523807 42 H 3.390748 7.979725 4.876505 6.933497 6.066638 43 H 2.136503 7.996134 4.120423 6.556915 4.579108 44 H 2.813038 5.156231 2.674053 3.644859 2.556628 45 H 4.109386 4.602894 3.785357 2.558480 3.022898 46 H 4.246918 7.426667 6.270234 2.646021 3.063027 47 H 4.426126 8.601574 6.839894 3.874283 2.512202 48 H 3.062283 7.887497 5.749368 3.741844 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312210 0.000000 38 H 4.712213 2.456519 0.000000 39 H 6.302918 4.960174 4.306913 0.000000 40 H 4.764153 4.301287 4.959124 2.472274 0.000000 41 H 8.207930 8.804219 10.086108 7.324551 5.425991 42 H 11.096125 12.249529 13.922151 11.567794 9.485733 43 H 9.734640 11.177318 13.144238 11.543730 9.235785 44 H 6.030755 7.107343 9.061404 8.306291 6.113485 45 H 4.832551 5.528740 7.345119 6.678553 4.606631 46 H 5.807120 6.876367 8.453256 6.377345 4.041535 47 H 5.372212 6.965015 8.864976 7.545744 5.158409 48 H 6.703000 8.111954 9.924056 8.087252 5.702686 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482146 5.995937 4.538482 0.000000 45 H 4.566547 7.201886 6.089705 1.771813 0.000000 46 H 3.494517 6.390631 6.054383 4.766715 4.410454 47 H 4.896112 6.870051 5.981432 4.905124 4.824662 48 H 3.557314 5.128273 4.538814 4.413943 4.738971 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695737466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000020 -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 3.66D-15 for 2746. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 127. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1618 1399. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000004 0.000000704 0.000000302 2 9 0.000000265 0.000001114 0.000000676 3 9 -0.000000469 0.000000363 -0.000000098 4 8 -0.000000148 -0.000000026 -0.000000203 5 7 0.000000624 -0.000000155 0.000000183 6 7 0.000000880 -0.000000633 0.000000382 7 7 0.000000880 -0.000000615 0.000000408 8 7 -0.000000234 0.000000077 -0.000000155 9 7 -0.000000449 -0.000002033 -0.000001171 10 6 0.000000942 -0.000000724 0.000000124 11 6 0.000001076 0.000000111 0.000000552 12 6 0.000000419 0.000000059 0.000000362 13 6 0.000000063 0.000000336 0.000000162 14 6 -0.000000196 0.000000652 0.000000204 15 6 -0.000000598 0.000000800 -0.000000009 16 6 -0.000000068 0.000000442 0.000000040 17 6 -0.000000066 0.000000282 0.000000097 18 6 -0.000000188 -0.000000062 -0.000000017 19 6 -0.000000313 -0.000001747 -0.000000928 20 6 -0.000000188 -0.000000487 -0.000000264 21 6 -0.000000041 -0.000000633 -0.000000315 22 6 -0.000000039 -0.000001064 -0.000000558 23 6 -0.000000369 -0.000001269 -0.000000733 24 6 -0.000000481 -0.000001140 -0.000000767 25 6 -0.000000358 -0.000000775 -0.000000554 26 6 -0.000000009 0.000000526 0.000000286 27 6 -0.000000178 0.000000346 -0.000000014 28 6 -0.000000245 0.000000524 0.000000096 29 6 -0.000000113 0.000000918 0.000000344 30 6 0.000000118 0.000001092 0.000000472 31 6 0.000000126 0.000000923 0.000000463 32 1 0.000000979 -0.000001137 0.000000099 33 1 0.000000908 0.000000164 0.000000665 34 1 -0.000000171 -0.000000162 -0.000000124 35 1 -0.000000049 0.000000931 0.000000383 36 1 0.000000061 0.000000260 0.000000132 37 1 0.000000125 -0.000000431 -0.000000136 38 1 0.000000028 -0.000001161 -0.000000504 39 1 -0.000000624 -0.000001345 -0.000000945 40 1 -0.000000536 -0.000000608 -0.000000605 41 1 -0.000000311 0.000000049 -0.000000170 42 1 -0.000000146 0.000001038 0.000000384 43 1 0.000000200 0.000001381 0.000000737 44 1 0.000000632 0.000000481 0.000000548 45 1 0.000000526 0.000000059 0.000000401 46 1 -0.000000796 0.000000538 -0.000000245 47 1 -0.000000791 0.000001033 -0.000000015 48 1 -0.000000676 0.000001004 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002033 RMS 0.000000607 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 0.000000041 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= -8.19D-12 DEPred=-1.36D-11 R= 6.04D-01 Trust test= 6.04D-01 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-3.30960428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235417D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 -0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85603 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 0.000166 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.444073D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965472 7.979387 6.699118 2 9 0 -1.993586 10.817060 2.790059 3 9 0 2.391078 9.345643 -0.041700 4 8 0 1.083795 8.428310 4.480285 5 7 0 1.110956 11.214348 5.090828 6 7 0 2.125218 10.941050 5.939609 7 7 0 2.681781 12.650525 4.565854 8 7 0 -0.489284 7.380110 6.492278 9 7 0 3.766234 4.199928 11.972470 10 6 0 3.039715 11.827070 5.584908 11 6 0 1.460314 12.231182 4.281564 12 6 0 -0.109731 10.439017 5.114066 13 6 0 -0.053227 9.196319 4.182439 14 6 0 -1.352499 8.344420 4.379584 15 6 0 -1.369607 7.119276 3.455853 16 6 0 -1.475248 7.895612 5.810158 17 6 0 -2.183637 7.277653 8.054228 18 6 0 -0.864003 7.030442 7.772138 19 6 0 2.981162 4.681986 11.262305 20 6 0 0.123672 6.433771 8.681940 21 6 0 -0.110543 6.363050 10.063674 22 6 0 0.820054 5.787222 10.912890 23 6 0 2.016352 5.273843 10.389999 24 6 0 2.265938 5.345797 9.012364 25 6 0 1.325527 5.921031 8.171988 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188208 9.284995 1.974455 28 6 0 1.302798 9.709724 0.659452 29 6 0 0.338854 10.493382 0.044094 30 6 0 -0.779689 10.860659 0.785681 31 6 0 -0.892153 10.436134 2.099933 32 1 0 3.997091 11.884009 6.085694 33 1 0 0.802715 12.631582 3.522667 34 1 0 0.898809 7.980883 5.329979 35 1 0 -2.210900 8.979282 4.143886 36 1 0 -2.733832 7.069996 8.960796 37 1 0 -1.020630 6.776481 10.485653 38 1 0 0.630886 5.739986 11.979863 39 1 0 3.190909 4.948772 8.607955 40 1 0 1.514037 5.969878 7.105429 41 1 0 1.960921 8.672306 2.421530 42 1 0 0.461933 10.806428 -0.986570 43 1 0 -1.566283 11.471868 0.357106 44 1 0 -0.941651 11.087917 4.835976 45 1 0 -0.251920 10.115138 6.146431 46 1 0 -0.489823 6.497031 3.635494 47 1 0 -2.264913 6.519241 3.637492 48 1 0 -1.371363 7.427249 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927240 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795710 0.000000 5 N 5.446910 3.884527 5.610135 2.852281 0.000000 6 N 5.938301 5.186481 6.196133 3.086754 1.350499 7 N 7.632942 5.326734 5.677703 4.515304 2.192189 8 N 2.556056 5.270861 7.406259 2.760692 4.384770 9 N 9.349247 12.699552 13.141907 9.011522 10.178879 10 C 7.218615 5.845119 6.183601 4.073988 2.083184 11 C 6.596204 4.019173 5.280461 3.826629 1.345701 12 C 4.088694 3.015433 5.833647 2.422628 1.446290 13 C 4.036802 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715554 3.808706 5.597530 2.963480 5.059244 16 C 1.737249 4.233737 7.162075 2.932752 4.268477 17 C 1.714649 6.346259 9.526209 4.977268 5.927365 18 C 2.543235 6.358896 8.775636 4.072377 5.347426 19 C 8.188894 11.583014 12.242485 7.976888 9.179137 20 C 3.982879 7.642661 9.472171 4.749098 6.060093 21 C 4.699298 8.734388 10.829245 6.071736 7.053818 22 C 6.073852 9.959730 11.624695 6.958687 7.964592 23 C 6.764699 10.225750 11.204478 6.763509 8.011901 24 C 6.297186 9.316402 9.899016 5.607058 7.152085 25 C 4.981851 7.997047 8.962591 4.469178 6.128523 26 C 5.267917 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595378 4.078214 1.344813 4.035932 4.683780 29 C 7.843984 3.617370 2.352932 4.949671 5.156109 30 C 6.931674 2.343710 3.610207 4.799895 4.715286 31 C 5.611305 1.354449 4.068829 3.688062 3.682868 32 H 8.006225 6.920101 6.824041 4.796507 3.125377 33 H 6.777314 3.412991 5.101471 4.320131 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249230 35 H 2.845765 2.292924 6.231497 3.357343 4.114237 36 H 2.448640 7.257166 10.606046 6.041050 6.850891 37 H 4.423487 8.746147 11.360700 6.574313 7.303592 38 H 6.770154 10.822062 12.673477 7.979717 8.812372 39 H 7.122451 9.755189 9.735951 5.795238 7.480230 40 H 4.926379 7.377059 7.952763 3.622206 5.632544 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994052 6.125553 43 H 7.374027 2.555508 4.510054 5.769469 5.444452 44 H 4.150916 2.316400 6.159085 3.361913 2.072228 45 H 3.497178 3.845949 6.772778 2.721317 2.044502 46 H 4.208563 4.651743 5.471375 2.630549 5.189756 47 H 3.463577 4.388965 6.572919 3.945718 5.962609 48 H 4.611339 3.467618 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452118 6.445466 0.000000 9 N 9.194078 11.289224 7.632528 0.000000 10 C 1.321798 1.358184 5.749139 9.975072 0.000000 11 C 2.203554 1.322365 5.676362 11.356423 2.087228 12 C 2.434862 3.603310 3.376454 10.049230 3.473816 13 C 3.298083 4.422534 2.970542 10.011832 4.295818 14 C 4.612015 5.903614 2.477602 10.051375 5.733516 15 C 5.743588 6.945543 3.172204 10.364951 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038073 8.044178 2.306734 7.760540 7.353785 18 C 5.252282 7.378223 1.378668 6.862484 6.559774 19 C 8.260728 10.412958 6.486681 1.163207 9.126253 20 C 5.642883 7.882519 2.462903 5.393134 6.868958 21 C 6.554740 8.806556 3.732656 4.832391 7.735566 22 C 7.280036 9.531831 4.877855 3.510297 8.354283 23 C 7.206599 9.422255 5.089872 2.592218 8.190296 24 C 6.385021 8.561742 4.252118 3.510859 7.372455 25 C 5.551902 7.754335 2.871214 4.833520 6.671785 26 C 4.023904 4.382673 4.427092 11.345555 4.659748 27 C 4.398062 4.502544 5.182016 11.509319 4.788068 28 C 5.483849 5.080343 6.531503 12.822276 5.635615 29 C 6.176455 5.530723 7.208145 13.915482 6.306663 30 C 5.916749 5.429098 6.690576 13.790395 6.209217 31 C 4.909437 4.874146 5.366030 12.572104 5.435011 32 H 2.101052 2.151162 6.370084 9.682589 1.081941 33 H 3.232416 2.149299 6.169749 12.299365 3.147101 34 H 3.261643 5.056523 1.907529 8.163359 4.409265 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908184 8.932339 3.350784 7.717404 8.207328 37 H 6.921453 9.124486 4.073541 5.635896 8.124786 38 H 8.109794 10.340659 5.835955 3.493170 9.151530 39 H 6.645538 8.712909 4.891964 3.494528 7.514829 40 H 5.142492 7.241830 2.525470 5.647407 6.240702 41 H 4.189400 4.576460 4.923847 10.699615 4.596008 42 H 7.124366 6.257622 8.281162 14.916466 7.132391 43 H 6.713664 6.094985 7.452701 14.704882 6.976482 44 H 3.262708 3.955246 4.086051 10.978986 4.118073 45 H 2.525013 4.187244 2.767007 9.223773 3.752450 46 H 5.647716 6.984993 2.990158 9.638251 6.683350 47 H 6.642694 7.932483 3.470412 10.546364 7.752713 48 H 6.086790 6.954804 4.179246 11.326963 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901003 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969526 2.522589 1.504339 2.481252 17 C 7.214488 4.789557 4.817747 3.915583 4.672556 18 C 6.680888 4.387785 4.270167 3.670775 4.346705 19 C 10.393945 8.972060 8.928114 8.919971 9.263383 20 C 7.399993 5.369003 5.282847 4.933551 5.478301 21 C 8.386618 6.411873 6.528370 6.146312 6.769077 22 C 9.268713 7.491999 7.594968 7.344613 7.885200 23 C 9.275060 7.683406 7.629075 7.543387 7.934275 24 C 8.392737 6.839694 6.597971 6.599051 6.872935 25 C 7.414282 5.641192 5.342750 5.237075 5.562505 26 C 3.319163 2.518453 1.525002 2.538019 2.997949 27 C 3.751907 3.587975 2.534604 3.622778 3.664328 28 C 4.416136 4.729767 3.809702 4.770120 4.655323 29 C 4.715271 5.090069 4.354538 5.125933 5.093479 30 C 4.372316 4.400176 3.851719 4.424445 4.634196 31 C 3.676386 3.114031 2.564716 3.127938 3.614973 32 H 3.132195 4.460723 5.220261 6.637591 7.643310 33 H 1.081055 2.858750 3.601245 4.874322 5.925282 34 H 4.413559 2.665744 1.923670 2.470586 3.066012 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131662 5.747481 5.877040 4.951741 5.671679 37 H 8.625518 6.564895 6.820703 6.312895 7.046799 38 H 10.103830 8.352758 8.556522 8.275333 8.863586 39 H 8.645584 7.296867 6.939111 7.074751 7.214815 40 H 6.868844 5.155128 4.627105 4.613643 4.791234 41 H 4.046719 3.828658 2.726203 3.862673 3.817610 42 H 5.547966 6.138368 5.438428 6.176509 6.056795 43 H 5.013803 5.081043 4.701132 5.099703 5.346586 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178950 46 H 6.091053 4.227280 2.788534 2.170420 1.092464 47 H 6.849702 4.710597 3.515007 2.171285 1.092981 48 H 5.882897 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722665 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327709 5.206822 4.270279 1.429010 2.800917 24 C 5.545463 4.944574 3.764667 2.452433 2.425319 25 C 4.161917 3.764110 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756190 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519817 7.365668 28 C 6.126852 8.529533 7.903410 11.853926 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546681 30 C 5.875430 8.224402 7.967952 12.731051 9.097489 31 C 4.534315 6.862766 6.616150 11.491816 7.770046 32 H 6.777147 7.955818 7.073291 8.927405 7.172793 33 H 5.731592 7.623510 7.225561 11.306799 8.092716 34 H 2.423632 4.173433 3.158320 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829015 2.741457 2.729870 4.583061 2.163391 38 H 6.866425 5.069179 4.648109 2.675454 3.408064 39 H 6.187452 5.883540 4.634031 2.675956 3.408612 40 H 3.784443 4.035256 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753094 6.897772 42 H 7.643366 10.059192 9.629702 13.924448 10.616715 43 H 6.521785 8.787392 8.671919 13.627367 9.876297 44 H 3.380025 5.139824 5.009011 9.885451 6.130859 45 H 2.556542 3.927154 3.540187 8.132904 4.485793 46 H 2.766994 4.796206 4.187644 8.573819 5.083994 47 H 2.690436 4.482115 4.395358 9.435814 5.582033 48 H 3.436360 5.706861 5.403216 10.241552 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036472 9.077448 9.031274 7.922570 6.712395 27 C 8.698274 9.605497 9.359303 8.137011 7.052980 28 C 10.081525 10.988725 10.717731 9.473260 8.413852 29 C 10.846823 11.853701 11.708772 10.518610 9.377770 30 C 10.332347 11.439376 11.457456 10.361847 9.131779 31 C 8.978980 10.110007 10.189889 9.146954 7.885056 32 H 7.948457 8.400369 8.132937 7.369566 6.859080 33 H 9.105674 10.072783 10.137529 9.239072 8.180526 34 H 5.103336 5.998937 5.846432 4.729977 3.535830 35 H 6.804415 8.074364 8.403206 7.546282 6.171290 36 H 2.932193 4.252798 5.275703 5.288972 4.291938 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247787 9.040381 8.663090 7.389032 6.406325 42 H 11.923893 12.919669 12.745668 11.534800 10.415953 43 H 11.065110 12.224336 12.325167 11.275113 10.012330 44 H 7.095346 8.254082 8.567405 7.791200 6.554829 45 H 5.426135 6.526800 6.825765 6.107356 4.917494 46 H 6.440753 7.428331 7.307561 6.150634 4.920066 47 H 6.779492 7.936264 8.091761 7.127049 5.814702 48 H 7.831981 8.935015 8.935035 7.822230 6.540014 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627972 5.616670 6.436678 7.198435 7.207982 33 H 3.174171 3.707453 4.121328 4.109445 3.623709 34 H 3.195862 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059845 4.106761 36 H 7.302188 8.312496 9.600775 10.033372 9.220646 37 H 8.340745 9.143965 10.514584 11.166454 10.527489 38 H 10.055767 10.629482 12.015074 12.850784 12.390348 39 H 8.144748 8.174165 9.455704 10.593236 10.578470 40 H 5.893508 6.117439 7.455313 8.467915 8.313852 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995528 4.059898 45 H 3.463033 4.490934 5.717381 6.142524 5.438013 46 H 3.324186 3.653434 4.731989 5.436514 5.219838 47 H 4.007345 4.726429 5.637062 5.957005 5.402465 48 H 2.666408 3.192195 3.926364 4.232194 3.842984 31 32 33 34 35 31 C 0.000000 32 H 6.472043 0.000000 33 H 3.117170 4.163172 0.000000 34 H 4.434974 5.040322 4.990452 0.000000 35 H 2.835357 7.123707 4.775676 3.474753 0.000000 36 H 7.860923 8.760494 8.544686 5.216189 5.207827 37 H 9.150402 8.403809 9.278468 5.631678 6.818144 38 H 11.044748 9.155412 10.910902 7.022418 8.942669 39 H 9.441233 7.423560 9.517835 5.019218 8.084087 40 H 7.126863 6.494794 7.597398 2.752248 5.630489 41 H 3.369651 5.280825 4.269639 3.172574 4.523808 42 H 3.390748 7.979689 4.876530 6.933496 6.066636 43 H 2.136503 7.996106 4.120421 6.556915 4.579107 44 H 2.813041 5.156232 2.674041 3.644858 2.556624 45 H 4.109389 4.602900 3.785351 2.558478 3.022905 46 H 4.246922 7.426669 6.270255 2.646015 3.063027 47 H 4.426128 8.601576 6.839901 3.874280 2.512201 48 H 3.062286 7.887488 5.749383 3.741839 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312228 0.000000 38 H 4.712221 2.456521 0.000000 39 H 6.302908 4.960175 4.306913 0.000000 40 H 4.764141 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804197 10.086091 7.324577 5.426023 42 H 11.096123 12.249505 13.922133 11.567816 9.485757 43 H 9.734636 11.177293 13.144220 11.543751 9.235807 44 H 6.030734 7.107290 9.061367 8.306322 6.113521 45 H 4.832539 5.528688 7.345082 6.678586 4.606675 46 H 5.807126 6.876375 8.453260 6.377325 4.041509 47 H 5.372223 6.965035 8.864990 7.545718 5.158376 48 H 6.703006 8.111958 9.924058 8.087238 5.702671 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995943 4.538487 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494521 6.390636 6.054387 4.766712 4.410453 47 H 4.896113 6.870052 5.981433 4.905119 4.824664 48 H 3.557314 5.128276 4.538817 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693166503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.33D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3287 3025. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2820 2699. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000042 0.000000709 0.000000335 2 9 0.000000358 0.000001083 0.000000667 3 9 -0.000000417 0.000000340 -0.000000118 4 8 -0.000000116 -0.000000072 -0.000000019 5 7 0.000000672 -0.000000215 0.000000524 6 7 0.000000662 -0.000000566 0.000000066 7 7 0.000001214 -0.000000512 0.000000542 8 7 -0.000000110 0.000000041 -0.000000085 9 7 -0.000000389 -0.000002062 -0.000001123 10 6 0.000000951 -0.000000674 0.000000182 11 6 0.000000823 -0.000000234 0.000000386 12 6 0.000000519 0.000000280 0.000000381 13 6 -0.000000013 0.000000285 0.000000167 14 6 -0.000000165 0.000000655 0.000000161 15 6 -0.000000677 0.000000826 -0.000000044 16 6 -0.000000234 0.000000467 0.000000163 17 6 -0.000000042 0.000000265 0.000000086 18 6 -0.000000137 -0.000000050 -0.000000125 19 6 -0.000000404 -0.000001690 -0.000000990 20 6 -0.000000184 -0.000000482 -0.000000372 21 6 -0.000000067 -0.000000656 -0.000000280 22 6 -0.000000164 -0.000001034 -0.000000489 23 6 -0.000000234 -0.000001334 -0.000000754 24 6 -0.000000427 -0.000001135 -0.000000764 25 6 -0.000000417 -0.000000694 -0.000000586 26 6 -0.000000036 0.000000546 0.000000162 27 6 -0.000000212 0.000000341 0.000000034 28 6 -0.000000270 0.000000557 0.000000059 29 6 -0.000000105 0.000000894 0.000000332 30 6 0.000000071 0.000001093 0.000000568 31 6 0.000000104 0.000000909 0.000000461 32 1 0.000001005 -0.000001137 0.000000129 33 1 0.000000882 0.000000225 0.000000590 34 1 -0.000000171 -0.000000111 -0.000000187 35 1 -0.000000015 0.000000934 0.000000387 36 1 -0.000000005 0.000000280 0.000000113 37 1 0.000000133 -0.000000491 -0.000000126 38 1 0.000000004 -0.000001182 -0.000000496 39 1 -0.000000608 -0.000001317 -0.000000959 40 1 -0.000000497 -0.000000609 -0.000000549 41 1 -0.000000342 0.000000061 -0.000000171 42 1 -0.000000148 0.000001054 0.000000358 43 1 0.000000206 0.000001391 0.000000719 44 1 0.000000645 0.000000448 0.000000616 45 1 0.000000532 0.000000032 0.000000299 46 1 -0.000000774 0.000000532 -0.000000234 47 1 -0.000000767 0.000001034 -0.000000027 48 1 -0.000000677 0.000000976 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000605 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 0.000000029 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= 2.32D-11 DEPred=-1.44D-11 R=-1.61D+00 Trust test=-1.61D+00 RLast= 8.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.48332636D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235425D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85603 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 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2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 0.00000 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0.01324 -0.00000 0.00000 0.00000 0.00000 0.01324 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000018 0.000004 NO Predicted change in Energy=-6.232720D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979384 6.699118 2 9 0 -1.993587 10.817064 2.790059 3 9 0 2.391070 9.345637 -0.041705 4 8 0 1.083792 8.428312 4.480284 5 7 0 1.110961 11.214343 5.090830 6 7 0 2.125213 10.941046 5.939624 7 7 0 2.681805 12.650500 4.565856 8 7 0 -0.489285 7.380115 6.492279 9 7 0 3.766242 4.199944 11.972471 10 6 0 3.039721 11.827054 5.584923 11 6 0 1.460338 12.231164 4.281557 12 6 0 -0.109731 10.439020 5.114063 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352503 8.344424 4.379586 15 6 0 -1.369615 7.119280 3.455854 16 6 0 -1.475251 7.895616 5.810159 17 6 0 -2.183640 7.277648 8.054227 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981169 4.681998 11.262305 20 6 0 0.123672 6.433773 8.681939 21 6 0 -0.110555 6.363026 10.063670 22 6 0 0.820044 5.787201 10.912887 23 6 0 2.016357 5.273851 10.389999 24 6 0 2.265954 5.345830 9.012368 25 6 0 1.325540 5.921061 8.171991 26 6 0 0.071670 9.646019 2.730610 27 6 0 1.188202 9.284993 1.974452 28 6 0 1.302791 9.709721 0.659448 29 6 0 0.338847 10.493380 0.044091 30 6 0 -0.779694 10.860660 0.785679 31 6 0 -0.892157 10.436135 2.099932 32 1 0 3.997092 11.883991 6.085719 33 1 0 0.802750 12.631561 3.522649 34 1 0 0.898806 7.980887 5.329979 35 1 0 -2.210903 8.979288 4.143889 36 1 0 -2.733836 7.069989 8.960794 37 1 0 -1.020654 6.776434 10.485648 38 1 0 0.630867 5.739946 11.979857 39 1 0 3.190935 4.948828 8.607961 40 1 0 1.514061 5.969928 7.105435 41 1 0 1.960915 8.672302 2.421526 42 1 0 0.461926 10.806426 -0.986574 43 1 0 -1.566287 11.471870 0.357105 44 1 0 -0.941646 11.087925 4.835970 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489832 6.497034 3.635492 47 1 0 -2.264921 6.519246 3.637495 48 1 0 -1.371373 7.427253 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927244 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639108 4.246559 4.795711 0.000000 5 N 5.446915 3.884533 5.610139 2.852276 0.000000 6 N 5.938297 5.186487 6.196153 3.086756 1.350499 7 N 7.632948 5.326747 5.677700 4.515290 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384764 9 N 9.349247 12.699551 13.141906 9.011520 10.178865 10 C 7.218613 5.845130 6.183618 4.073983 2.083184 11 C 6.596215 4.019184 5.280448 3.826613 1.345701 12 C 4.088702 3.015432 5.833647 2.422627 1.446290 13 C 4.036804 2.886263 4.882651 1.404054 2.500585 14 C 2.848712 3.008576 5.879164 2.439818 3.848501 15 C 3.715549 3.808704 5.597529 2.963482 5.059244 16 C 1.737249 4.233738 7.162075 2.932752 4.268475 17 C 1.714648 6.346262 9.526209 4.977269 5.927367 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242484 7.976887 9.179124 20 C 3.982879 7.642662 9.472171 4.749097 6.060087 21 C 4.699297 8.734396 10.829252 6.071744 7.053830 22 C 6.073851 9.959737 11.624701 6.958693 7.964599 23 C 6.764699 10.225749 11.204477 6.763508 8.011890 24 C 6.297188 9.316395 9.899007 5.607048 7.152056 25 C 4.981853 7.997040 8.962582 4.469167 6.128494 26 C 5.267919 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595379 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156115 30 C 6.931677 2.343710 3.610208 4.799896 4.715293 31 C 5.611308 1.354449 4.068829 3.688062 3.682874 32 H 8.006219 6.920111 6.824066 4.796504 3.125377 33 H 6.777332 3.413003 5.101439 4.320110 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249222 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257169 10.606046 6.041051 6.850895 37 H 4.423486 8.746164 11.360714 6.574328 7.303621 38 H 6.770152 10.822073 12.673488 7.979728 8.812390 39 H 7.122453 9.755176 9.735936 5.795221 7.480186 40 H 4.926383 7.377045 7.952746 3.622182 5.632496 41 H 6.561040 4.513746 2.589579 2.251080 3.782800 42 H 8.877449 4.504732 2.597744 5.994053 6.125559 43 H 7.374030 2.555508 4.510054 5.769469 5.444459 44 H 4.150931 2.316398 6.159081 3.361913 2.072229 45 H 3.497183 3.845945 6.772780 2.721318 2.044502 46 H 4.208559 4.651741 5.471372 2.630551 5.189754 47 H 3.463569 4.388964 6.572918 3.945719 5.962608 48 H 4.611334 3.467615 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452106 6.445454 0.000000 9 N 9.194057 11.289191 7.632529 0.000000 10 C 1.321798 1.358184 5.749126 9.975039 0.000000 11 C 2.203554 1.322366 5.676354 11.356401 2.087228 12 C 2.434862 3.603310 3.376454 10.049228 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295819 14 C 4.612014 5.903611 2.477602 10.051376 5.733514 15 C 5.743590 6.945538 3.172207 10.364956 6.792519 16 C 4.717493 6.437261 1.305051 8.894117 5.990986 17 C 6.038066 8.044179 2.306733 7.760541 7.353778 18 C 5.252271 7.378215 1.378668 6.862484 6.559762 19 C 8.260707 10.412928 6.486681 1.163207 9.126222 20 C 5.642869 7.882505 2.462903 5.393135 6.868940 21 C 6.554745 8.806563 3.732658 4.832391 7.735568 22 C 7.280036 9.531832 4.877857 3.510297 8.354279 23 C 7.206579 9.422230 5.089873 2.592217 8.190269 24 C 6.384982 8.561693 4.252117 3.510859 7.372405 25 C 5.551863 7.754290 2.871212 4.833520 6.671738 26 C 4.023916 4.382675 4.427092 11.345553 4.659758 27 C 4.398078 4.502540 5.182016 11.509318 4.788079 28 C 5.483867 5.080344 6.531502 12.822274 5.635631 29 C 6.176473 5.530731 7.208145 13.915481 6.306681 30 C 5.916763 5.429110 6.690576 13.790394 6.209234 31 C 4.909448 4.874156 5.366030 12.572103 5.435023 32 H 2.101052 2.151162 6.370068 9.682547 1.081941 33 H 3.232416 2.149299 6.169744 12.299347 3.147101 34 H 3.261638 5.056507 1.907528 8.163358 4.409254 35 H 5.086753 6.131431 3.322087 10.947835 6.144542 36 H 6.908176 8.932343 3.350784 7.717407 8.207322 37 H 6.921474 9.124516 4.073546 5.635895 8.124809 38 H 8.109805 10.340673 5.835958 3.493170 9.151538 39 H 6.645484 8.712840 4.891961 3.494528 7.514760 40 H 5.142435 7.241763 2.525466 5.647407 6.240635 41 H 4.189416 4.576450 4.923846 10.699614 4.596016 42 H 7.124385 6.257632 8.281162 14.916465 7.132410 43 H 6.713677 6.095001 7.452702 14.704880 6.976500 44 H 3.262705 3.955250 4.086055 10.978986 4.118073 45 H 2.525008 4.187244 2.767007 9.223775 3.752447 46 H 5.647718 6.984984 2.990161 9.638257 6.683348 47 H 6.642694 7.932479 3.470414 10.546370 7.752711 48 H 6.086796 6.954802 4.179249 11.326968 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214494 4.789565 4.817749 3.915583 4.672553 18 C 6.680886 4.387789 4.270168 3.670776 4.346705 19 C 10.393925 8.972059 8.928114 8.919972 9.263388 20 C 7.399985 5.369006 5.282848 4.933551 5.478302 21 C 8.386631 6.411890 6.528380 6.146315 6.769076 22 C 9.268720 7.492012 7.594975 7.344615 7.885200 23 C 9.275043 7.683405 7.629074 7.543388 7.934279 24 C 8.392700 6.839681 6.597963 6.599050 6.872942 25 C 7.414246 5.641177 5.342740 5.237074 5.562512 26 C 3.319158 2.518453 1.525002 2.538018 2.997948 27 C 3.751895 3.587976 2.534604 3.622778 3.664327 28 C 4.416127 4.729767 3.809702 4.770120 4.655322 29 C 4.715268 5.090069 4.354538 5.125933 5.093478 30 C 4.372320 4.400175 3.851719 4.424445 4.634195 31 C 3.676390 3.114030 2.564716 3.127938 3.614971 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601235 4.874321 5.925274 34 H 4.413544 2.665743 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131671 5.747489 5.877042 4.951741 5.671675 37 H 8.625552 6.564925 6.820720 6.312900 7.046795 38 H 10.103849 8.352778 8.556534 8.275336 8.863584 39 H 8.645528 7.296843 6.939097 7.074748 7.214825 40 H 6.868789 5.155099 4.627086 4.613640 4.791246 41 H 4.046702 3.828658 2.726203 3.862672 3.817609 42 H 5.547964 6.138367 5.438428 6.176509 6.056793 43 H 5.013812 5.081042 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732846 4.178948 46 H 6.091043 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028544 2.502848 3.717706 1.403228 22 C 5.979266 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764113 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992561 8.553450 12.907454 9.546682 30 C 5.875431 8.224404 7.967954 12.731050 9.097490 31 C 4.534316 6.862769 6.616151 11.491816 7.770047 32 H 6.777138 7.955806 7.073274 8.927365 7.172769 33 H 5.731594 7.623523 7.225563 11.306783 8.092713 34 H 2.423631 4.173433 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741452 2.729871 4.583060 2.163391 38 H 6.866427 5.069176 4.648109 2.675454 3.408065 39 H 6.187451 5.883544 4.634032 2.675956 3.408612 40 H 3.784441 4.035261 2.687820 4.592466 2.152603 41 H 4.888078 7.130899 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616716 43 H 6.521786 8.787395 8.671921 13.627367 9.876298 44 H 3.380032 5.139838 5.009020 9.885452 6.130866 45 H 2.556541 3.927161 3.540191 8.132906 4.485797 46 H 2.766994 4.796203 4.187645 8.573825 5.083996 47 H 2.690435 4.482109 4.395357 9.435819 5.582034 48 H 3.436360 5.706858 5.403216 10.241556 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036480 9.077455 9.031273 7.922561 6.712386 27 C 8.698282 9.605504 9.359302 8.137003 7.052971 28 C 10.081533 10.988731 10.717731 9.473251 8.413844 29 C 10.846831 11.853708 11.708772 10.518602 9.377762 30 C 10.332355 11.439382 11.457456 10.361839 9.131771 31 C 8.978989 10.110014 10.189889 9.146946 7.885048 32 H 7.948453 8.400358 8.132902 7.369508 6.859027 33 H 9.105691 10.072794 10.137516 9.239039 8.180495 34 H 5.103343 5.998943 5.846432 4.729968 3.535819 35 H 6.804417 8.074366 8.403206 7.546280 6.171288 36 H 2.932190 4.252796 5.275705 5.288977 4.291944 37 H 1.085012 2.132905 3.389740 3.875431 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247794 9.040387 8.663089 7.389023 6.406316 42 H 11.923901 12.919675 12.745668 11.534793 10.415946 43 H 11.065119 12.224343 12.325167 11.275106 10.012322 44 H 7.095367 8.254098 8.567408 7.791190 6.554819 45 H 5.426154 6.526816 6.825767 6.107345 4.917481 46 H 6.440751 7.428331 7.307566 6.150643 4.920076 47 H 6.779486 7.936260 8.091765 7.127060 5.814714 48 H 7.831981 8.935016 8.935039 7.822236 6.540021 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627984 5.616687 6.436701 7.198459 7.208003 33 H 3.174156 3.707426 4.121300 4.109427 3.623703 34 H 3.195863 3.611649 4.996593 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302190 8.312497 9.600776 10.033373 9.220648 37 H 8.340761 9.143980 10.514598 11.166469 10.527505 38 H 10.055778 10.629493 12.015085 12.850795 12.390360 39 H 8.144733 8.174149 9.455689 10.593221 10.578457 40 H 5.893490 6.117420 7.455296 8.467900 8.313837 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996887 4.937640 4.995524 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324184 3.653432 4.731986 5.436511 5.219835 47 H 4.007344 4.726428 5.637062 5.957004 5.402465 48 H 2.666407 3.192195 3.926363 4.232193 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472058 0.000000 33 H 3.117166 4.163172 0.000000 34 H 4.434974 5.040312 4.990435 0.000000 35 H 2.835358 7.123706 4.775682 3.474752 0.000000 36 H 7.860925 8.760483 8.544703 5.216190 5.207826 37 H 9.150418 8.403826 9.278506 5.631691 6.818150 38 H 11.044759 9.155415 10.910925 7.022427 8.942672 39 H 9.441219 7.423481 9.517784 5.019203 8.084083 40 H 7.126847 6.494722 7.597347 2.752224 5.630485 41 H 3.369651 5.280840 4.269607 3.172575 4.523808 42 H 3.390748 7.979716 4.876512 6.933497 6.066637 43 H 2.136503 7.996127 4.120423 6.556915 4.579108 44 H 2.813038 5.156231 2.674050 3.644859 2.556627 45 H 4.109387 4.602896 3.785355 2.558479 3.022900 46 H 4.246919 7.426668 6.270241 2.646019 3.063027 47 H 4.426127 8.601575 6.839897 3.874282 2.512202 48 H 3.062285 7.887494 5.749373 3.741843 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312217 0.000000 38 H 4.712216 2.456520 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764149 4.301287 4.959124 2.472274 0.000000 41 H 8.207930 8.804211 10.086101 7.324561 5.426003 42 H 11.096124 12.249520 13.922144 11.567802 9.485742 43 H 9.734639 11.177308 13.144231 11.543738 9.235793 44 H 6.030748 7.107324 9.061391 8.306302 6.113499 45 H 4.832546 5.528721 7.345105 6.678565 4.606648 46 H 5.807122 6.876370 8.453258 6.377338 4.041525 47 H 5.372217 6.965023 8.864982 7.545735 5.158397 48 H 6.703002 8.111955 9.924057 8.087247 5.702681 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995938 4.538483 0.000000 45 H 4.566546 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390633 6.054385 4.766714 4.410454 47 H 4.896113 6.870052 5.981432 4.905123 4.824662 48 H 3.557315 5.128274 4.538815 4.413942 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695190555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000013 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2276 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3596 1034. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000016 0.000000714 0.000000307 2 9 0.000000287 0.000001106 0.000000662 3 9 -0.000000452 0.000000355 -0.000000107 4 8 -0.000000152 -0.000000024 -0.000000179 5 7 0.000000694 -0.000000149 0.000000268 6 7 0.000000784 -0.000000627 0.000000287 7 7 0.000000964 -0.000000565 0.000000418 8 7 -0.000000215 0.000000055 -0.000000094 9 7 -0.000000470 -0.000002021 -0.000001191 10 6 0.000000945 -0.000000735 0.000000149 11 6 0.000000944 0.000000006 0.000000520 12 6 0.000000472 0.000000132 0.000000363 13 6 0.000000049 0.000000335 0.000000161 14 6 -0.000000195 0.000000637 0.000000181 15 6 -0.000000616 0.000000809 -0.000000016 16 6 -0.000000108 0.000000444 0.000000077 17 6 -0.000000017 0.000000279 0.000000087 18 6 -0.000000146 -0.000000067 -0.000000054 19 6 -0.000000124 -0.000001860 -0.000000753 20 6 -0.000000187 -0.000000484 -0.000000290 21 6 -0.000000045 -0.000000619 -0.000000387 22 6 -0.000000204 -0.000000989 -0.000000489 23 6 -0.000000420 -0.000001237 -0.000000809 24 6 -0.000000458 -0.000001128 -0.000000930 25 6 -0.000000444 -0.000000731 -0.000000551 26 6 0.000000003 0.000000523 0.000000256 27 6 -0.000000203 0.000000347 0.000000017 28 6 -0.000000249 0.000000530 0.000000092 29 6 -0.000000108 0.000000913 0.000000337 30 6 0.000000096 0.000001094 0.000000505 31 6 0.000000125 0.000000917 0.000000470 32 1 0.000001007 -0.000001138 0.000000115 33 1 0.000000914 0.000000180 0.000000663 34 1 -0.000000167 -0.000000156 -0.000000139 35 1 -0.000000043 0.000000929 0.000000388 36 1 0.000000040 0.000000264 0.000000130 37 1 0.000000141 -0.000000446 -0.000000126 38 1 0.000000043 -0.000001171 -0.000000475 39 1 -0.000000598 -0.000001363 -0.000000936 40 1 -0.000000521 -0.000000622 -0.000000574 41 1 -0.000000319 0.000000050 -0.000000168 42 1 -0.000000146 0.000001042 0.000000375 43 1 0.000000200 0.000001384 0.000000730 44 1 0.000000641 0.000000463 0.000000572 45 1 0.000000526 0.000000058 0.000000372 46 1 -0.000000791 0.000000537 -0.000000243 47 1 -0.000000786 0.000001031 -0.000000018 48 1 -0.000000676 0.000000997 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002021 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000040 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= 2.96D-11 DEPred=-6.23D-12 R=-4.74D+00 Trust test=-4.74D+00 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-3.16838311D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235419D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85603 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 -0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 -0.00000 0.00000 0.00000 0.00000 2.14388 A41 2.15706 0.00000 0.00000 -0.00000 -0.00000 2.15705 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 0.00000 -0.00000 -0.00000 2.24930 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11524 -0.00000 0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07542 -0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 0.00000 0.00000 -0.00000 -0.00000 2.09545 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0.00000 0.00000 2.11967 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11911 0.00000 0.00000 0.00000 0.00000 2.11911 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08132 A81 2.08307 0.00000 0.00000 0.00000 0.00000 2.08307 A82 2.05228 -0.00000 0.00000 -0.00000 -0.00000 2.05228 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14198 0.00000 0.00000 0.00000 0.00000 3.14198 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11675 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11245 -0.00000 0.00000 0.00000 0.00000 -3.11245 D5 1.28153 -0.00000 0.00000 0.00000 0.00000 1.28153 D6 -0.82131 0.00000 0.00000 0.00000 0.00000 -0.82131 D7 -2.92051 -0.00000 0.00000 0.00000 0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11642 -0.00000 0.00000 0.00000 0.00000 3.11642 D10 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D11 -3.13235 0.00000 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3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000162 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.360748D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979388 6.699117 2 9 0 -1.993586 10.817058 2.790058 3 9 0 2.391082 9.345649 -0.041698 4 8 0 1.083796 8.428310 4.480285 5 7 0 1.110952 11.214349 5.090829 6 7 0 2.125217 10.941049 5.939607 7 7 0 2.681773 12.650531 4.565859 8 7 0 -0.489283 7.380107 6.492276 9 7 0 3.766233 4.199926 11.972470 10 6 0 3.039712 11.827073 5.584908 11 6 0 1.460307 12.231187 4.281569 12 6 0 -0.109733 10.439015 5.114067 13 6 0 -0.053226 9.196318 4.182439 14 6 0 -1.352498 8.344417 4.379583 15 6 0 -1.369604 7.119273 3.455851 16 6 0 -1.475248 7.895610 5.810156 17 6 0 -2.183636 7.277655 8.054228 18 6 0 -0.864002 7.030441 7.772137 19 6 0 2.981162 4.681983 11.262305 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110536 6.363065 10.063675 22 6 0 0.820061 5.787237 10.912892 23 6 0 2.016352 5.273841 10.389999 24 6 0 2.265931 5.345780 9.012361 25 6 0 1.325520 5.921015 8.171985 26 6 0 0.071675 9.646019 2.730613 27 6 0 1.188210 9.284997 1.974456 28 6 0 1.302801 9.709728 0.659453 29 6 0 0.338856 10.493384 0.044095 30 6 0 -0.779688 10.860660 0.785681 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997088 11.884012 6.085692 33 1 0 0.802705 12.631589 3.522676 34 1 0 0.898810 7.980882 5.329979 35 1 0 -2.210899 8.979278 4.143883 36 1 0 -2.733830 7.069999 8.960797 37 1 0 -1.020617 6.776509 10.485655 38 1 0 0.630899 5.740013 11.979866 39 1 0 3.190895 4.948743 8.607951 40 1 0 1.514025 5.969851 7.105424 41 1 0 1.960924 8.672309 2.421531 42 1 0 0.461936 10.806432 -0.986569 43 1 0 -1.566283 11.471868 0.357106 44 1 0 -0.941654 11.087914 4.835977 45 1 0 -0.251921 10.115134 6.146431 46 1 0 -0.489820 6.497029 3.635493 47 1 0 -2.264909 6.519237 3.637489 48 1 0 -1.371358 7.427246 2.407449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927237 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795710 0.000000 5 N 5.446906 3.884527 5.610135 2.852282 0.000000 6 N 5.938299 5.186479 6.196128 3.086752 1.350499 7 N 7.632937 5.326733 5.677705 4.515308 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384771 9 N 9.349247 12.699552 13.141908 9.011522 10.178881 10 C 7.218612 5.845118 6.183598 4.073989 2.083184 11 C 6.596199 4.019172 5.280465 3.826633 1.345701 12 C 4.088690 3.015433 5.833647 2.422628 1.446290 13 C 4.036800 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715557 3.808707 5.597531 2.963480 5.059245 16 C 1.737249 4.233736 7.162075 2.932752 4.268476 17 C 1.714649 6.346257 9.526209 4.977268 5.927361 18 C 2.543235 6.358894 8.775636 4.072376 5.347424 19 C 8.188894 11.583014 12.242485 7.976889 9.179139 20 C 3.982879 7.642660 9.472171 4.749097 6.060092 21 C 4.699298 8.734382 10.829241 6.071730 7.053806 22 C 6.073852 9.959725 11.624691 6.958682 7.964582 23 C 6.764698 10.225749 11.204478 6.763509 8.011902 24 C 6.297186 9.316406 9.899020 5.607063 7.152097 25 C 4.981851 7.997051 8.962596 4.469184 6.128535 26 C 5.267916 2.374904 3.627062 2.359779 3.018340 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035932 4.683779 29 C 7.843983 3.617370 2.352932 4.949671 5.156108 30 C 6.931673 2.343710 3.610207 4.799895 4.715285 31 C 5.611304 1.354449 4.068829 3.688062 3.682867 32 H 8.006222 6.920099 6.824035 4.796507 3.125377 33 H 6.777308 3.412990 5.101481 4.320137 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249232 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448641 7.257163 10.606046 6.041049 6.850886 37 H 4.423488 8.746137 11.360692 6.574304 7.303571 38 H 6.770154 10.822055 12.673471 7.979711 8.812357 39 H 7.122450 9.755196 9.735960 5.795247 7.480249 40 H 4.926378 7.377068 7.952773 3.622220 5.632567 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994052 6.125552 43 H 7.374025 2.555508 4.510054 5.769469 5.444450 44 H 4.150910 2.316400 6.159086 3.361913 2.072228 45 H 3.497174 3.845950 6.772778 2.721316 2.044503 46 H 4.208566 4.651744 5.471377 2.630548 5.189757 47 H 3.463581 4.388965 6.572920 3.945718 5.962609 48 H 4.611341 3.467619 4.882064 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452119 6.445468 0.000000 9 N 9.194081 11.289228 7.632528 0.000000 10 C 1.321798 1.358184 5.749142 9.975077 0.000000 11 C 2.203554 1.322366 5.676364 11.356426 2.087228 12 C 2.434862 3.603310 3.376453 10.049230 3.473816 13 C 3.298081 4.422536 2.970542 10.011832 4.295818 14 C 4.612015 5.903615 2.477601 10.051375 5.733516 15 C 5.743587 6.945545 3.172203 10.364950 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038071 8.044174 2.306734 7.760540 7.353782 18 C 5.252281 7.378222 1.378668 6.862484 6.559774 19 C 8.260730 10.412962 6.486681 1.163207 9.126257 20 C 5.642883 7.882519 2.462903 5.393134 6.868959 21 C 6.554729 8.806543 3.732654 4.832391 7.735554 22 C 7.280026 9.531821 4.877854 3.510297 8.354273 23 C 7.206600 9.422258 5.089872 2.592218 8.190299 24 C 6.385034 8.561758 4.252119 3.510859 7.372471 25 C 5.551916 7.754351 2.871216 4.833520 6.671802 26 C 4.023901 4.382675 4.427092 11.345555 4.659747 27 C 4.398058 4.502546 5.182016 11.509320 4.788065 28 C 5.483844 5.080344 6.531503 12.822276 5.635611 29 C 6.176451 5.530723 7.208145 13.915483 6.306659 30 C 5.916746 5.429097 6.690576 13.790396 6.209214 31 C 4.909435 4.874146 5.366030 12.572104 5.435008 32 H 2.101052 2.151162 6.370086 9.682594 1.081941 33 H 3.232416 2.149299 6.169751 12.299368 3.147101 34 H 3.261643 5.056527 1.907529 8.163359 4.409267 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908181 8.932334 3.350784 7.717404 8.207324 37 H 6.921432 9.124462 4.073539 5.635896 8.124764 38 H 8.109778 10.340641 5.835954 3.493171 9.151512 39 H 6.645560 8.712936 4.891965 3.494528 7.514857 40 H 5.142519 7.241859 2.525473 5.647407 6.240732 41 H 4.189395 4.576464 4.923847 10.699616 4.596006 42 H 7.124362 6.257622 8.281162 14.916467 7.132387 43 H 6.713662 6.094984 7.452701 14.704882 6.976479 44 H 3.262708 3.955245 4.086050 10.978985 4.118073 45 H 2.525014 4.187243 2.767007 9.223773 3.752451 46 H 5.647714 6.984996 2.990156 9.638249 6.683350 47 H 6.642693 7.932484 3.470411 10.546363 7.752713 48 H 6.086788 6.954805 4.179245 11.326961 6.993730 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392792 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901006 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969525 2.522588 1.504339 2.481252 17 C 7.214483 4.789553 4.817745 3.915583 4.672558 18 C 6.680886 4.387782 4.270166 3.670775 4.346705 19 C 10.393948 8.972060 8.928114 8.919971 9.263382 20 C 7.399993 5.369001 5.282846 4.933550 5.478301 21 C 8.386606 6.411863 6.528365 6.146310 6.769079 22 C 9.268703 7.491991 7.594963 7.344611 7.885201 23 C 9.275061 7.683405 7.629074 7.543387 7.934274 24 C 8.392750 6.839701 6.597976 6.599052 6.872931 25 C 7.414295 5.641200 5.342755 5.237076 5.562502 26 C 3.319165 2.518453 1.525002 2.538019 2.997949 27 C 3.751912 3.587975 2.534604 3.622778 3.664329 28 C 4.416140 4.729767 3.809702 4.770121 4.655325 29 C 4.715273 5.090069 4.354538 5.125933 5.093481 30 C 4.372317 4.400176 3.851719 4.424445 4.634197 31 C 3.676387 3.114031 2.564716 3.127938 3.614973 32 H 3.132195 4.460723 5.220260 6.637591 7.643309 33 H 1.081055 2.858750 3.601249 4.874324 5.925286 34 H 4.413563 2.665744 1.923670 2.470586 3.066010 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131656 5.747477 5.877038 4.951741 5.671681 37 H 8.625496 6.564877 6.820693 6.312892 7.046802 38 H 10.103813 8.352745 8.556515 8.275330 8.863588 39 H 8.645607 7.296880 6.939120 7.074753 7.214810 40 H 6.868870 5.155145 4.627117 4.613646 4.791228 41 H 4.046724 3.828657 2.726203 3.862673 3.817611 42 H 5.547968 6.138368 5.438428 6.176510 6.056796 43 H 5.013803 5.081043 4.701132 5.099703 5.346587 44 H 2.717326 1.091099 2.189646 2.811381 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178950 46 H 6.091057 4.227280 2.788534 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882899 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597312 2.535712 1.469441 4.229928 0.000000 21 C 4.722664 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452352 2.424894 23 C 6.327708 5.206822 4.270279 1.429011 2.800917 24 C 5.545463 4.944573 3.764667 2.452433 2.425319 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853927 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546681 30 C 5.875430 8.224401 7.967951 12.731051 9.097488 31 C 4.534315 6.862764 6.616149 11.491817 7.770045 32 H 6.777148 7.955816 7.073291 8.927410 7.172794 33 H 5.731591 7.623504 7.225558 11.306801 8.092715 34 H 2.423632 4.173432 3.158319 7.100100 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829013 2.741459 2.729870 4.583061 2.163391 38 H 6.866424 5.069180 4.648109 2.675454 3.408064 39 H 6.187453 5.883539 4.634031 2.675956 3.408612 40 H 3.784444 4.035254 2.687819 4.592467 2.152602 41 H 4.888079 7.130898 6.269364 9.753095 6.897772 42 H 7.643366 10.059191 9.629702 13.924449 10.616715 43 H 6.521784 8.787391 8.671918 13.627367 9.876296 44 H 3.380023 5.139818 5.009007 9.885450 6.130856 45 H 2.556541 3.927149 3.540183 8.132903 4.485790 46 H 2.766994 4.796208 4.187644 8.573818 5.083993 47 H 2.690436 4.482118 4.395359 9.435813 5.582033 48 H 3.436360 5.706863 5.403216 10.241551 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036466 9.077443 9.031273 7.922574 6.712400 27 C 8.698269 9.605493 9.359303 8.137016 7.052985 28 C 10.081521 10.988721 10.717731 9.473264 8.413857 29 C 10.846818 11.853697 11.708772 10.518614 9.377775 30 C 10.332342 11.439371 11.457456 10.361851 9.131783 31 C 8.978974 10.110002 10.189889 9.146958 7.885060 32 H 7.948445 8.400359 8.132941 7.369585 6.859098 33 H 9.105661 10.072773 10.137530 9.239085 8.180539 34 H 5.103331 5.998933 5.846432 4.729981 3.535835 35 H 6.804413 8.074362 8.403206 7.546283 6.171291 36 H 2.932196 4.252799 5.275702 5.288970 4.291936 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875421 3.411257 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247782 9.040377 8.663090 7.389037 6.406331 42 H 11.923888 12.919665 12.745668 11.534805 10.415958 43 H 11.065105 12.224332 12.325167 11.275117 10.012334 44 H 7.095335 8.254072 8.567403 7.791206 6.554836 45 H 5.426123 6.526790 6.825763 6.107362 4.917502 46 H 6.440754 7.428332 7.307559 6.150629 4.920061 47 H 6.779496 7.936268 8.091760 7.127044 5.814697 48 H 7.831982 8.935015 8.935033 7.822227 6.540012 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627969 5.616666 6.436673 7.198430 7.207978 33 H 3.174177 3.707462 4.121336 4.109452 3.623713 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600774 10.033371 9.220645 37 H 8.340736 9.143956 10.514575 11.166445 10.527479 38 H 10.055760 10.629475 12.015067 12.850777 12.390341 39 H 8.144756 8.174173 9.455713 10.593244 10.578478 40 H 5.893519 6.117449 7.455323 8.467925 8.313861 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995529 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324187 3.653436 4.731991 5.436515 5.219839 47 H 4.007345 4.726430 5.637063 5.957006 5.402466 48 H 2.666408 3.192195 3.926365 4.232196 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472040 0.000000 33 H 3.117173 4.163172 0.000000 34 H 4.434974 5.040323 4.990457 0.000000 35 H 2.835357 7.123707 4.775676 3.474753 0.000000 36 H 7.860921 8.760492 8.544678 5.216188 5.207827 37 H 9.150392 8.403786 9.278445 5.631670 6.818140 38 H 11.044741 9.155394 10.910885 7.022412 8.942667 39 H 9.441241 7.423591 9.517857 5.019226 8.084090 40 H 7.126872 6.494826 7.597422 2.752261 5.630492 41 H 3.369651 5.280822 4.269648 3.172574 4.523808 42 H 3.390748 7.979684 4.876537 6.933496 6.066636 43 H 2.136503 7.996102 4.120423 6.556915 4.579106 44 H 2.813042 5.156232 2.674039 3.644859 2.556623 45 H 4.109389 4.602901 3.785350 2.558478 3.022907 46 H 4.246923 7.426668 6.270261 2.646014 3.063027 47 H 4.426128 8.601576 6.839904 3.874279 2.512201 48 H 3.062287 7.887487 5.749388 3.741838 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312235 0.000000 38 H 4.712223 2.456521 0.000000 39 H 6.302904 4.960175 4.306913 0.000000 40 H 4.764137 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804189 10.086084 7.324587 5.426035 42 H 11.096122 12.249496 13.922126 11.567824 9.485766 43 H 9.734635 11.177283 13.144213 11.543758 9.235815 44 H 6.030727 7.107271 9.061353 8.306334 6.113536 45 H 4.832533 5.528669 7.345068 6.678598 4.606692 46 H 5.807128 6.876378 8.453262 6.377319 4.041501 47 H 5.372227 6.965043 8.864996 7.545710 5.158366 48 H 6.703008 8.111959 9.924059 8.087234 5.702666 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538487 0.000000 45 H 4.566542 7.201887 6.089709 1.771813 0.000000 46 H 3.494523 6.390637 6.054388 4.766711 4.410452 47 H 4.896114 6.870053 5.981434 4.905118 4.824665 48 H 3.557314 5.128277 4.538818 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693125136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000021 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 3.44D-15 for 954. 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 3.55D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2213 1157. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000041 0.000000715 0.000000316 2 9 0.000000358 0.000001085 0.000000665 3 9 -0.000000419 0.000000339 -0.000000117 4 8 -0.000000140 -0.000000067 -0.000000014 5 7 0.000000777 -0.000000088 0.000000468 6 7 0.000000646 -0.000000587 0.000000086 7 7 0.000001096 -0.000000439 0.000000389 8 7 -0.000000121 0.000000027 -0.000000033 9 7 -0.000000358 -0.000002083 -0.000001095 10 6 0.000000943 -0.000000796 0.000000303 11 6 0.000000785 -0.000000272 0.000000388 12 6 0.000000523 0.000000265 0.000000381 13 6 0.000000007 0.000000284 0.000000163 14 6 -0.000000163 0.000000646 0.000000148 15 6 -0.000000674 0.000000829 -0.000000045 16 6 -0.000000266 0.000000489 0.000000140 17 6 -0.000000007 0.000000261 0.000000094 18 6 -0.000000109 -0.000000055 -0.000000137 19 6 -0.000000543 -0.000001602 -0.000001117 20 6 -0.000000200 -0.000000471 -0.000000405 21 6 -0.000000024 -0.000000679 -0.000000257 22 6 -0.000000075 -0.000001075 -0.000000509 23 6 -0.000000226 -0.000001337 -0.000000750 24 6 -0.000000436 -0.000001144 -0.000000663 25 6 -0.000000400 -0.000000709 -0.000000544 26 6 -0.000000022 0.000000536 0.000000170 27 6 -0.000000224 0.000000343 0.000000044 28 6 -0.000000268 0.000000557 0.000000052 29 6 -0.000000098 0.000000891 0.000000327 30 6 0.000000059 0.000001098 0.000000574 31 6 0.000000107 0.000000907 0.000000459 32 1 0.000001040 -0.000001124 0.000000139 33 1 0.000000936 0.000000205 0.000000635 34 1 -0.000000164 -0.000000105 -0.000000197 35 1 -0.000000017 0.000000933 0.000000392 36 1 -0.000000021 0.000000276 0.000000123 37 1 0.000000113 -0.000000491 -0.000000120 38 1 0.000000001 -0.000001184 -0.000000524 39 1 -0.000000626 -0.000001301 -0.000000954 40 1 -0.000000490 -0.000000604 -0.000000560 41 1 -0.000000344 0.000000062 -0.000000172 42 1 -0.000000149 0.000001054 0.000000358 43 1 0.000000207 0.000001391 0.000000716 44 1 0.000000644 0.000000447 0.000000623 45 1 0.000000526 0.000000034 0.000000300 46 1 -0.000000776 0.000000533 -0.000000234 47 1 -0.000000769 0.000001033 -0.000000026 48 1 -0.000000677 0.000000974 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002083 RMS 0.000000605 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 0.000000035 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= -1.50D-11 DEPred=-1.36D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-2.45589358D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -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 0.000023 0.000004 NO Predicted change in Energy=-1.065158D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979386 6.699118 2 9 0 -1.993587 10.817063 2.790059 3 9 0 2.391071 9.345639 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110960 11.214344 5.090830 6 7 0 2.125212 10.941048 5.939622 7 7 0 2.681801 12.650504 4.565856 8 7 0 -0.489284 7.380114 6.492279 9 7 0 3.766241 4.199940 11.972470 10 6 0 3.039720 11.827057 5.584922 11 6 0 1.460334 12.231167 4.281558 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277650 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981167 4.681995 11.262305 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110552 6.363031 10.063671 22 6 0 0.820046 5.787205 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265951 5.345823 9.012367 25 6 0 1.325538 5.921055 8.171990 26 6 0 0.071671 9.646019 2.730610 27 6 0 1.188203 9.284993 1.974452 28 6 0 1.302793 9.709722 0.659448 29 6 0 0.338848 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883995 6.085716 33 1 0 0.802745 12.631563 3.522651 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979287 4.143888 36 1 0 -2.733835 7.069992 8.960795 37 1 0 -1.020649 6.776443 10.485649 38 1 0 0.630871 5.739953 11.979858 39 1 0 3.190930 4.948816 8.607960 40 1 0 1.514056 5.969917 7.105433 41 1 0 1.960916 8.672303 2.421527 42 1 0 0.461927 10.806426 -0.986573 43 1 0 -1.566287 11.471870 0.357105 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251924 10.115142 6.146428 46 1 0 -0.489830 6.497034 3.635493 47 1 0 -2.264919 6.519245 3.637495 48 1 0 -1.371370 7.427252 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927242 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639108 4.246559 4.795711 0.000000 5 N 5.446913 3.884533 5.610138 2.852276 0.000000 6 N 5.938296 5.186486 6.196151 3.086756 1.350499 7 N 7.632946 5.326746 5.677700 4.515292 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349247 12.699552 13.141906 9.011521 10.178868 10 C 7.218612 5.845128 6.183616 4.073984 2.083184 11 C 6.596212 4.019183 5.280449 3.826615 1.345701 12 C 4.088699 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008576 5.879165 2.439818 3.848501 15 C 3.715551 3.808704 5.597530 2.963482 5.059244 16 C 1.737249 4.233738 7.162075 2.932752 4.268475 17 C 1.714649 6.346261 9.526209 4.977269 5.927366 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242484 7.976887 9.179127 20 C 3.982879 7.642662 9.472171 4.749097 6.060089 21 C 4.699297 8.734395 10.829251 6.071742 7.053828 22 C 6.073851 9.959736 11.624700 6.958692 7.964598 23 C 6.764699 10.225749 11.204478 6.763508 8.011892 24 C 6.297188 9.316396 9.899009 5.607050 7.152062 25 C 4.981853 7.997041 8.962584 4.469169 6.128500 26 C 5.267919 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611307 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920110 6.824063 4.796505 3.125377 33 H 6.777328 3.413002 5.101442 4.320113 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850893 37 H 4.423486 8.746160 11.360711 6.574325 7.303616 38 H 6.770153 10.822072 12.673486 7.979726 8.812387 39 H 7.122453 9.755178 9.735939 5.795224 7.480195 40 H 4.926382 7.377048 7.952750 3.622187 5.632506 41 H 6.561040 4.513746 2.589579 2.251080 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150928 2.316398 6.159082 3.361913 2.072229 45 H 3.497180 3.845946 6.772779 2.721318 2.044502 46 H 4.208560 4.651741 5.471373 2.630550 5.189754 47 H 3.463571 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452108 6.445456 0.000000 9 N 9.194061 11.289197 7.632529 0.000000 10 C 1.321798 1.358184 5.749128 9.975045 0.000000 11 C 2.203554 1.322366 5.676356 11.356405 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298086 4.422531 2.970542 10.011832 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733514 15 C 5.743590 6.945539 3.172206 10.364955 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038065 8.044178 2.306733 7.760541 7.353778 18 C 5.252272 7.378216 1.378668 6.862484 6.559763 19 C 8.260711 10.412934 6.486681 1.163207 9.126227 20 C 5.642871 7.882507 2.462903 5.393135 6.868943 21 C 6.554743 8.806561 3.732658 4.832391 7.735567 22 C 7.280035 9.531831 4.877856 3.510297 8.354279 23 C 7.206583 9.422234 5.089873 2.592218 8.190273 24 C 6.384990 8.561702 4.252117 3.510859 7.372414 25 C 5.551871 7.754298 2.871213 4.833520 6.671747 26 C 4.023915 4.382675 4.427092 11.345554 4.659757 27 C 4.398076 4.502540 5.182016 11.509318 4.788078 28 C 5.483865 5.080343 6.531503 12.822275 5.635629 29 C 6.176471 5.530729 7.208145 13.915482 6.306679 30 C 5.916761 5.429109 6.690577 13.790395 6.209232 31 C 4.909447 4.874155 5.366030 12.572104 5.435022 32 H 2.101052 2.151162 6.370070 9.682554 1.081941 33 H 3.232416 2.149299 6.169745 12.299351 3.147101 34 H 3.261639 5.056509 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144542 36 H 6.908176 8.932341 3.350784 7.717407 8.207321 37 H 6.921469 9.124509 4.073545 5.635895 8.124803 38 H 8.109802 10.340670 5.835957 3.493170 9.151535 39 H 6.645496 8.712853 4.891962 3.494528 7.514774 40 H 5.142447 7.241776 2.525467 5.647407 6.240648 41 H 4.189414 4.576451 4.923846 10.699615 4.596015 42 H 7.124382 6.257630 8.281162 14.916466 7.132408 43 H 6.713676 6.094999 7.452702 14.704881 6.976498 44 H 3.262706 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767007 9.223775 3.752448 46 H 5.647718 6.984985 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470413 10.546368 7.752711 48 H 6.086796 6.954802 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789563 4.817748 3.915583 4.672554 18 C 6.680886 4.387789 4.270168 3.670775 4.346705 19 C 10.393929 8.972060 8.928114 8.919972 9.263386 20 C 7.399987 5.369006 5.282848 4.933551 5.478302 21 C 8.386628 6.411887 6.528378 6.146314 6.769076 22 C 9.268718 7.492010 7.594974 7.344615 7.885200 23 C 9.275046 7.683406 7.629075 7.543388 7.934278 24 C 8.392707 6.839684 6.597965 6.599050 6.872940 25 C 7.414253 5.641181 5.342742 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751897 3.587976 2.534604 3.622778 3.664327 28 C 4.416127 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874321 5.925275 34 H 4.413546 2.665743 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131669 5.747487 5.877042 4.951741 5.671676 37 H 8.625546 6.564919 6.820717 6.312899 7.046796 38 H 10.103845 8.352775 8.556532 8.275336 8.863584 39 H 8.645539 7.296849 6.939100 7.074749 7.214822 40 H 6.868799 5.155106 4.627090 4.613641 4.791243 41 H 4.046703 3.828658 2.726203 3.862672 3.817610 42 H 5.547964 6.138367 5.438428 6.176509 6.056794 43 H 5.013810 5.081042 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732846 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403227 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764667 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290604 6.763102 27 C 4.872063 7.236188 6.550398 10.519816 7.365668 28 C 6.126853 8.529533 7.903411 11.853926 8.745429 29 C 6.579276 8.992560 8.553450 12.907454 9.546682 30 C 5.875430 8.224403 7.967953 12.731051 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955807 7.073276 8.927372 7.172773 33 H 5.731593 7.623520 7.225563 11.306786 8.092714 34 H 2.423631 4.173432 3.158320 7.100099 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940728 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888079 7.130898 6.269364 9.753094 6.897771 42 H 7.643366 10.059193 9.629703 13.924448 10.616716 43 H 6.521785 8.787394 8.671920 13.627367 9.876298 44 H 3.380031 5.139835 5.009019 9.885453 6.130865 45 H 2.556541 3.927159 3.540190 8.132906 4.485797 46 H 2.766994 4.796203 4.187644 8.573824 5.083995 47 H 2.690435 4.482110 4.395357 9.435817 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036479 9.077454 9.031274 7.922563 6.712388 27 C 8.698281 9.605503 9.359303 8.137004 7.052973 28 C 10.081532 10.988730 10.717731 9.473253 8.413846 29 C 10.846830 11.853707 11.708772 10.518604 9.377764 30 C 10.332354 11.439381 11.457456 10.361841 9.131773 31 C 8.978987 10.110013 10.189889 9.146948 7.885049 32 H 7.948452 8.400359 8.132907 7.369519 6.859037 33 H 9.105688 10.072792 10.137519 9.239046 8.180501 34 H 5.103342 5.998942 5.846432 4.729970 3.535821 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932190 4.252797 5.275705 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247793 9.040386 8.663089 7.389025 6.406318 42 H 11.923900 12.919674 12.745668 11.534794 10.415947 43 H 11.065117 12.224342 12.325168 11.275107 10.012324 44 H 7.095363 8.254096 8.567408 7.791193 6.554822 45 H 5.426151 6.526813 6.825768 6.107348 4.917485 46 H 6.440751 7.428331 7.307564 6.150641 4.920073 47 H 6.779486 7.936260 8.091764 7.127057 5.814711 48 H 7.831980 8.935015 8.935037 7.822234 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627983 5.616685 6.436699 7.198457 7.208000 33 H 3.174157 3.707429 4.121303 4.109428 3.623703 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302190 8.312496 9.600775 10.033373 9.220648 37 H 8.340758 9.143977 10.514596 11.166467 10.527502 38 H 10.055776 10.629491 12.015083 12.850793 12.390358 39 H 8.144736 8.174153 9.455692 10.593224 10.578460 40 H 5.893494 6.117424 7.455300 8.467903 8.313840 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995525 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653433 4.731987 5.436512 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163173 0.000000 34 H 4.434974 5.040313 4.990437 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760482 8.544699 5.216189 5.207826 37 H 9.150415 8.403820 9.278499 5.631689 6.818149 38 H 11.044757 9.155413 10.910921 7.022425 8.942672 39 H 9.441222 7.423497 9.517794 5.019207 8.084084 40 H 7.126850 6.494736 7.597356 2.752229 5.630485 41 H 3.369651 5.280839 4.269611 3.172575 4.523807 42 H 3.390748 7.979713 4.876513 6.933496 6.066637 43 H 2.136503 7.996124 4.120423 6.556915 4.579108 44 H 2.813039 5.156231 2.674049 3.644859 2.556626 45 H 4.109387 4.602896 3.785355 2.558479 3.022900 46 H 4.246920 7.426668 6.270242 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749374 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312219 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302913 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804208 10.086099 7.324564 5.426007 42 H 11.096124 12.249517 13.922142 11.567805 9.485745 43 H 9.734638 11.177306 13.144229 11.543741 9.235796 44 H 6.030745 7.107318 9.061387 8.306307 6.113504 45 H 4.832544 5.528715 7.345101 6.678570 4.606654 46 H 5.807123 6.876370 8.453258 6.377334 4.041522 47 H 5.372218 6.965025 8.864983 7.545731 5.158392 48 H 6.703003 8.111956 9.924057 8.087245 5.702679 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494520 6.390634 6.054385 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824662 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1694916635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.55D-15 for 2268. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2268. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2820 2699. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000043 0.000000693 0.000000316 2 9 0.000000271 0.000001111 0.000000674 3 9 -0.000000470 0.000000361 -0.000000095 4 8 -0.000000135 -0.000000026 -0.000000202 5 7 0.000000524 -0.000000153 0.000000162 6 7 0.000000945 -0.000000663 0.000000440 7 7 0.000000857 -0.000000668 0.000000449 8 7 -0.000000164 0.000000061 -0.000000165 9 7 -0.000000409 -0.000002059 -0.000001135 10 6 0.000000940 -0.000000656 0.000000057 11 6 0.000001172 0.000000153 0.000000532 12 6 0.000000409 0.000000037 0.000000349 13 6 0.000000060 0.000000334 0.000000178 14 6 -0.000000188 0.000000637 0.000000209 15 6 -0.000000610 0.000000806 -0.000000008 16 6 -0.000000182 0.000000470 0.000000031 17 6 -0.000000064 0.000000292 0.000000069 18 6 -0.000000219 -0.000000073 0.000000038 19 6 -0.000000439 -0.000001667 -0.000001042 20 6 -0.000000177 -0.000000481 -0.000000283 21 6 -0.000000035 -0.000000637 -0.000000305 22 6 -0.000000007 -0.000001075 -0.000000562 23 6 -0.000000313 -0.000001303 -0.000000693 24 6 -0.000000478 -0.000001151 -0.000000717 25 6 -0.000000356 -0.000000774 -0.000000551 26 6 -0.000000005 0.000000525 0.000000279 27 6 -0.000000166 0.000000339 -0.000000020 28 6 -0.000000253 0.000000536 0.000000078 29 6 -0.000000107 0.000000908 0.000000352 30 6 0.000000120 0.000001089 0.000000479 31 6 0.000000105 0.000000943 0.000000446 32 1 0.000000968 -0.000001150 0.000000103 33 1 0.000000894 0.000000164 0.000000665 34 1 -0.000000173 -0.000000164 -0.000000119 35 1 -0.000000041 0.000000933 0.000000386 36 1 0.000000057 0.000000265 0.000000127 37 1 0.000000125 -0.000000431 -0.000000137 38 1 0.000000023 -0.000001155 -0.000000516 39 1 -0.000000637 -0.000001341 -0.000000950 40 1 -0.000000534 -0.000000612 -0.000000606 41 1 -0.000000316 0.000000048 -0.000000162 42 1 -0.000000147 0.000001039 0.000000384 43 1 0.000000200 0.000001381 0.000000737 44 1 0.000000634 0.000000486 0.000000557 45 1 0.000000530 0.000000059 0.000000402 46 1 -0.000000791 0.000000537 -0.000000244 47 1 -0.000000787 0.000001033 -0.000000017 48 1 -0.000000677 0.000001002 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000046 Search for a local minimum. Step number 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= -6.82D-12 DEPred=-1.07D-11 R= 6.40D-01 Trust test= 6.40D-01 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-3.72801073D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 -0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11215 A5 2.25732 0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 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0.00000 3.13969 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11695 0.00000 0.00000 0.00000 0.00000 -3.11695 D88 0.01525 0.00000 0.00000 0.00000 0.00000 0.01525 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D94 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D95 -0.00368 0.00000 0.00000 -0.00000 -0.00000 -0.00368 D96 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13291 0.00000 0.00000 -0.00000 -0.00000 -3.13291 D99 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D100 0.00489 0.00000 0.00000 -0.00000 -0.00000 0.00489 D101 -3.12897 0.00000 0.00000 -0.00000 -0.00000 -3.12897 D102 0.01324 0.00000 0.00000 -0.00000 -0.00000 0.01324 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000170 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.526987D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965469 7.979391 6.699118 2 9 0 -1.993586 10.817056 2.790058 3 9 0 2.391085 9.345651 -0.041697 4 8 0 1.083797 8.428310 4.480285 5 7 0 1.110950 11.214351 5.090829 6 7 0 2.125217 10.941052 5.939604 7 7 0 2.681767 12.650538 4.565857 8 7 0 -0.489283 7.380105 6.492276 9 7 0 3.766230 4.199921 11.972469 10 6 0 3.039709 11.827078 5.584904 11 6 0 1.460301 12.231191 4.281569 12 6 0 -0.109733 10.439014 5.114067 13 6 0 -0.053225 9.196318 4.182439 14 6 0 -1.352497 8.344416 4.379582 15 6 0 -1.369601 7.119272 3.455852 16 6 0 -1.475247 7.895609 5.810156 17 6 0 -2.183635 7.277657 8.054229 18 6 0 -0.864002 7.030441 7.772138 19 6 0 2.981160 4.681979 11.262304 20 6 0 0.123673 6.433769 8.681939 21 6 0 -0.110532 6.363071 10.063676 22 6 0 0.820064 5.787242 10.912892 23 6 0 2.016351 5.273838 10.389998 24 6 0 2.265926 5.345770 9.012360 25 6 0 1.325516 5.921006 8.171984 26 6 0 0.071676 9.646019 2.730613 27 6 0 1.188212 9.284998 1.974457 28 6 0 1.302803 9.709729 0.659454 29 6 0 0.338858 10.493385 0.044096 30 6 0 -0.779687 10.860659 0.785682 31 6 0 -0.892152 10.436132 2.099934 32 1 0 3.997086 11.884019 6.085686 33 1 0 0.802697 12.631593 3.522678 34 1 0 0.898810 7.980881 5.329979 35 1 0 -2.210898 8.979276 4.143882 36 1 0 -2.733829 7.070003 8.960798 37 1 0 -1.020610 6.776522 10.485657 38 1 0 0.630905 5.740024 11.979868 39 1 0 3.190887 4.948726 8.607949 40 1 0 1.514018 5.969837 7.105422 41 1 0 1.960926 8.672310 2.421532 42 1 0 0.461938 10.806433 -0.986568 43 1 0 -1.566281 11.471868 0.357106 44 1 0 -0.941656 11.087912 4.835979 45 1 0 -0.251920 10.115133 6.146432 46 1 0 -0.489817 6.497028 3.635494 47 1 0 -2.264906 6.519235 3.637489 48 1 0 -1.371355 7.427244 2.407449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927236 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795710 0.000000 5 N 5.446903 3.884525 5.610133 2.852284 0.000000 6 N 5.938299 5.186478 6.196123 3.086752 1.350499 7 N 7.632935 5.326729 5.677705 4.515312 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384774 9 N 9.349246 12.699552 13.141907 9.011522 10.178886 10 C 7.218611 5.845115 6.183594 4.073991 2.083184 11 C 6.596195 4.019169 5.280467 3.826637 1.345701 12 C 4.088687 3.015433 5.833647 2.422628 1.446290 13 C 4.036799 2.886264 4.882650 1.404054 2.500587 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715558 3.808707 5.597532 2.963479 5.059245 16 C 1.737249 4.233736 7.162075 2.932752 4.268477 17 C 1.714649 6.346255 9.526209 4.977267 5.927359 18 C 2.543234 6.358894 8.775636 4.072376 5.347425 19 C 8.188894 11.583014 12.242485 7.976889 9.179143 20 C 3.982879 7.642660 9.472171 4.749097 6.060095 21 C 4.699298 8.734380 10.829239 6.071728 7.053803 22 C 6.073852 9.959724 11.624689 6.958680 7.964581 23 C 6.764698 10.225749 11.204478 6.763509 8.011906 24 C 6.297185 9.316408 9.899023 5.607065 7.152106 25 C 4.981850 7.997054 8.962598 4.469187 6.128544 26 C 5.267915 2.374904 3.627062 2.359779 3.018339 27 C 6.424959 3.624395 2.348501 2.650282 3.666080 28 C 7.595377 4.078214 1.344813 4.035932 4.683778 29 C 7.843982 3.617370 2.352932 4.949671 5.156106 30 C 6.931672 2.343710 3.610207 4.799895 4.715283 31 C 5.611303 1.354449 4.068829 3.688062 3.682865 32 H 8.006223 6.920096 6.824029 4.796508 3.125377 33 H 6.777302 3.412986 5.101486 4.320141 2.136046 34 H 4.099658 4.781322 5.739719 0.977953 3.249234 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448641 7.257162 10.606047 6.041048 6.850884 37 H 4.423488 8.746133 11.360689 6.574300 7.303564 38 H 6.770155 10.822052 12.673468 7.979707 8.812353 39 H 7.122450 9.755199 9.735964 5.795251 7.480262 40 H 4.926377 7.377072 7.952778 3.622226 5.632582 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994052 6.125550 43 H 7.374024 2.555508 4.510054 5.769469 5.444448 44 H 4.150905 2.316400 6.159087 3.361913 2.072228 45 H 3.497172 3.845951 6.772777 2.721315 2.044503 46 H 4.208567 4.651744 5.471378 2.630548 5.189757 47 H 3.463584 4.388966 6.572920 3.945718 5.962609 48 H 4.611343 3.467620 4.882064 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452124 6.445472 0.000000 9 N 9.194087 11.289238 7.632528 0.000000 10 C 1.321798 1.358184 5.749146 9.975087 0.000000 11 C 2.203554 1.322365 5.676367 11.356432 2.087228 12 C 2.434863 3.603310 3.376454 10.049231 3.473816 13 C 3.298081 4.422537 2.970542 10.011832 4.295818 14 C 4.612015 5.903615 2.477601 10.051375 5.733517 15 C 5.743587 6.945546 3.172202 10.364948 6.792520 16 C 4.717502 6.437266 1.305051 8.894116 5.990995 17 C 6.038072 8.044173 2.306734 7.760539 7.353783 18 C 5.252284 7.378224 1.378668 6.862483 6.559777 19 C 8.260737 10.412971 6.486680 1.163207 9.126266 20 C 5.642888 7.882524 2.462903 5.393134 6.868965 21 C 6.554728 8.806542 3.732654 4.832391 7.735554 22 C 7.280027 9.531822 4.877853 3.510297 8.354275 23 C 7.206607 9.422266 5.089872 2.592218 8.190308 24 C 6.385046 8.561772 4.252119 3.510859 7.372486 25 C 5.551928 7.754364 2.871216 4.833519 6.671816 26 C 4.023899 4.382674 4.427093 11.345555 4.659745 27 C 4.398054 4.502546 5.182017 11.509319 4.788063 28 C 5.483840 5.080343 6.531503 12.822276 5.635607 29 C 6.176447 5.530720 7.208145 13.915483 6.306655 30 C 5.916743 5.429093 6.690576 13.790396 6.209210 31 C 4.909432 4.874143 5.366030 12.572104 5.435005 32 H 2.101052 2.151162 6.370092 9.682607 1.081941 33 H 3.232417 2.149299 6.169753 12.299374 3.147101 34 H 3.261645 5.056531 1.907530 8.163359 4.409271 35 H 5.086755 6.131427 3.322087 10.947834 6.144542 36 H 6.908182 8.932332 3.350784 7.717403 8.207325 37 H 6.921426 9.124455 4.073538 5.635896 8.124758 38 H 8.109775 10.340638 5.835953 3.493170 9.151510 39 H 6.645577 8.712956 4.891966 3.494528 7.514878 40 H 5.142536 7.241878 2.525474 5.647407 6.240752 41 H 4.189393 4.576466 4.923847 10.699616 4.596005 42 H 7.124358 6.257619 8.281162 14.916467 7.132381 43 H 6.713658 6.094979 7.452701 14.704882 6.976475 44 H 3.262709 3.955244 4.086048 10.978985 4.118073 45 H 2.525015 4.187244 2.767007 9.223773 3.752451 46 H 5.647714 6.984998 2.990155 9.638246 6.683352 47 H 6.642694 7.932485 3.470410 10.546360 7.752714 48 H 6.086787 6.954805 4.179244 11.326959 6.993729 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392794 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901007 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969525 2.522588 1.504339 2.481252 17 C 7.214481 4.789551 4.817744 3.915583 4.672559 18 C 6.680887 4.387781 4.270166 3.670775 4.346705 19 C 10.393954 8.972061 8.928114 8.919970 9.263380 20 C 7.399995 5.369001 5.282846 4.933550 5.478300 21 C 8.386603 6.411859 6.528362 6.146309 6.769079 22 C 9.268702 7.491988 7.594961 7.344610 7.885201 23 C 9.275066 7.683405 7.629074 7.543386 7.934273 24 C 8.392761 6.839706 6.597978 6.599052 6.872929 25 C 7.414306 5.641204 5.342757 5.237077 5.562499 26 C 3.319166 2.518453 1.525002 2.538019 2.997950 27 C 3.751913 3.587975 2.534604 3.622779 3.664329 28 C 4.416141 4.729767 3.809702 4.770121 4.655325 29 C 4.715272 5.090069 4.354538 5.125934 5.093481 30 C 4.372315 4.400176 3.851719 4.424445 4.634198 31 C 3.676385 3.114031 2.564716 3.127938 3.614974 32 H 3.132195 4.460723 5.220260 6.637592 7.643310 33 H 1.081055 2.858750 3.601250 4.874324 5.925287 34 H 4.413567 2.665745 1.923670 2.470586 3.066010 35 H 4.906283 2.736236 2.168904 1.093369 2.154248 36 H 8.131653 5.747474 5.877037 4.951741 5.671682 37 H 8.625488 6.564870 6.820689 6.312890 7.046803 38 H 10.103809 8.352740 8.556512 8.275329 8.863588 39 H 8.645623 7.296887 6.939124 7.074753 7.214806 40 H 6.868886 5.155153 4.627122 4.613647 4.791224 41 H 4.046727 3.828657 2.726203 3.862673 3.817611 42 H 5.547967 6.138367 5.438428 6.176510 6.056797 43 H 5.013800 5.081043 4.701132 5.099703 5.346588 44 H 2.717325 1.091099 2.189646 2.811380 4.223505 45 H 3.299563 1.091280 2.177377 2.732850 4.178950 46 H 6.091059 4.227280 2.788534 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882900 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433011 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722663 3.028548 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452351 2.424894 23 C 6.327708 5.206821 4.270278 1.429010 2.800917 24 C 5.545464 4.944573 3.764667 2.452432 2.425318 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290604 6.763101 27 C 4.872064 7.236186 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745429 29 C 6.579276 8.992558 8.553448 12.907455 9.546681 30 C 5.875429 8.224400 7.967951 12.731051 9.097488 31 C 4.534315 6.862764 6.616149 11.491816 7.770045 32 H 6.777150 7.955818 7.073296 8.927421 7.172802 33 H 5.731590 7.623500 7.225558 11.306806 8.092717 34 H 2.423632 4.173432 3.158319 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607623 2.940727 37 H 4.829012 2.741461 2.729870 4.583061 2.163391 38 H 6.866423 5.069181 4.648109 2.675454 3.408064 39 H 6.187453 5.883538 4.634031 2.675956 3.408612 40 H 3.784444 4.035253 2.687818 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753095 6.897772 42 H 7.643366 10.059191 9.629701 13.924448 10.616715 43 H 6.521784 8.787390 8.671918 13.627367 9.876296 44 H 3.380020 5.139814 5.009005 9.885449 6.130855 45 H 2.556541 3.927147 3.540182 8.132903 4.485789 46 H 2.766994 4.796209 4.187644 8.573815 5.083992 47 H 2.690437 4.482120 4.395360 9.435810 5.582033 48 H 3.436360 5.706864 5.403216 10.241548 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036464 9.077441 9.031273 7.922576 6.712403 27 C 8.698267 9.605491 9.359303 8.137018 7.052987 28 C 10.081519 10.988719 10.717731 9.473266 8.413860 29 C 10.846816 11.853695 11.708772 10.518616 9.377777 30 C 10.332340 11.439369 11.457456 10.361853 9.131786 31 C 8.978972 10.110000 10.189889 9.146960 7.885062 32 H 7.948446 8.400362 8.132952 7.369602 6.859114 33 H 9.105658 10.072771 10.137534 9.239094 8.180547 34 H 5.103329 5.998931 5.846432 4.729984 3.535838 35 H 6.804412 8.074362 8.403206 7.546284 6.171292 36 H 2.932197 4.252800 5.275702 5.288969 4.291935 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247780 9.040375 8.663090 7.389039 6.406334 42 H 11.923886 12.919663 12.745668 11.534807 10.415960 43 H 11.065103 12.224330 12.325167 11.275119 10.012336 44 H 7.095330 8.254068 8.567403 7.791209 6.554839 45 H 5.426119 6.526787 6.825763 6.107366 4.917506 46 H 6.440754 7.428331 7.307557 6.150626 4.920058 47 H 6.779498 7.936268 8.091758 7.127040 5.814693 48 H 7.831982 8.935015 8.935032 7.822224 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627967 5.616662 6.436668 7.198425 7.207973 33 H 3.174179 3.707466 4.121341 4.109454 3.623713 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302186 8.312495 9.600774 10.033371 9.220644 37 H 8.340732 9.143953 10.514571 11.166442 10.527476 38 H 10.055757 10.629472 12.015064 12.850774 12.390338 39 H 8.144760 8.174178 9.455717 10.593248 10.578482 40 H 5.893523 6.117454 7.455328 8.467929 8.313865 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745626 3.996891 4.937645 4.995530 4.059899 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324188 3.653437 4.731992 5.436516 5.219840 47 H 4.007345 4.726430 5.637064 5.957007 5.402466 48 H 2.666408 3.192196 3.926365 4.232196 3.842986 31 32 33 34 35 31 C 0.000000 32 H 6.472036 0.000000 33 H 3.117172 4.163172 0.000000 34 H 4.434974 5.040327 4.990460 0.000000 35 H 2.835356 7.123707 4.775674 3.474753 0.000000 36 H 7.860920 8.760494 8.544674 5.216188 5.207827 37 H 9.150388 8.403781 9.278436 5.631667 6.818139 38 H 11.044738 9.155393 10.910880 7.022410 8.942666 39 H 9.441244 7.423614 9.517871 5.019230 8.084090 40 H 7.126876 6.494847 7.597435 2.752268 5.630493 41 H 3.369651 5.280819 4.269653 3.172574 4.523807 42 H 3.390748 7.979677 4.876538 6.933496 6.066636 43 H 2.136503 7.996097 4.120421 6.556915 4.579106 44 H 2.813043 5.156232 2.674037 3.644858 2.556622 45 H 4.109390 4.602901 3.785349 2.558478 3.022908 46 H 4.246924 7.426669 6.270263 2.646013 3.063027 47 H 4.426128 8.601577 6.839904 3.874278 2.512201 48 H 3.062288 7.887486 5.749389 3.741837 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312239 0.000000 38 H 4.712225 2.456521 0.000000 39 H 6.302903 4.960175 4.306913 0.000000 40 H 4.764136 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804185 10.086081 7.324591 5.426040 42 H 11.096122 12.249493 13.922123 11.567828 9.485770 43 H 9.734634 11.177279 13.144210 11.543762 9.235819 44 H 6.030723 7.107262 9.061347 8.306339 6.113542 45 H 4.832531 5.528660 7.345062 6.678604 4.606700 46 H 5.807129 6.876379 8.453262 6.377314 4.041495 47 H 5.372230 6.965047 8.864997 7.545704 5.158359 48 H 6.703010 8.111960 9.924059 8.087231 5.702663 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482150 5.995945 4.538489 0.000000 45 H 4.566542 7.201887 6.089710 1.771813 0.000000 46 H 3.494523 6.390639 6.054389 4.766711 4.410452 47 H 4.896114 6.870054 5.981434 4.905117 4.824665 48 H 3.557314 5.128278 4.538819 4.413942 4.738974 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692708147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000022 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 4.00D-15 for 1644. 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 3.77D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3110 758. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000014 0.000000722 0.000000318 2 9 0.000000370 0.000001081 0.000000658 3 9 -0.000000407 0.000000335 -0.000000127 4 8 -0.000000144 -0.000000063 -0.000000006 5 7 0.000000798 -0.000000136 0.000000529 6 7 0.000000586 -0.000000531 -0.000000005 7 7 0.000001199 -0.000000392 0.000000399 8 7 -0.000000137 0.000000038 -0.000000039 9 7 -0.000000379 -0.000002071 -0.000001113 10 6 0.000000934 -0.000000840 0.000000341 11 6 0.000000688 -0.000000355 0.000000408 12 6 0.000000571 0.000000310 0.000000388 13 6 0.000000005 0.000000309 0.000000160 14 6 -0.000000168 0.000000644 0.000000148 15 6 -0.000000677 0.000000827 -0.000000050 16 6 -0.000000222 0.000000459 0.000000199 17 6 -0.000000010 0.000000261 0.000000091 18 6 -0.000000088 -0.000000047 -0.000000193 19 6 -0.000000446 -0.000001661 -0.000001029 20 6 -0.000000202 -0.000000470 -0.000000408 21 6 -0.000000056 -0.000000666 -0.000000257 22 6 -0.000000137 -0.000001048 -0.000000491 23 6 -0.000000217 -0.000001343 -0.000000744 24 6 -0.000000438 -0.000001130 -0.000000737 25 6 -0.000000402 -0.000000700 -0.000000580 26 6 -0.000000025 0.000000536 0.000000148 27 6 -0.000000248 0.000000348 0.000000067 28 6 -0.000000264 0.000000549 0.000000066 29 6 -0.000000103 0.000000896 0.000000315 30 6 0.000000047 0.000001099 0.000000590 31 6 0.000000123 0.000000890 0.000000476 32 1 0.000001053 -0.000001117 0.000000141 33 1 0.000000919 0.000000226 0.000000604 34 1 -0.000000164 -0.000000107 -0.000000199 35 1 -0.000000014 0.000000931 0.000000389 36 1 -0.000000025 0.000000276 0.000000131 37 1 0.000000116 -0.000000498 -0.000000125 38 1 -0.000000006 -0.000001188 -0.000000507 39 1 -0.000000612 -0.000001301 -0.000000960 40 1 -0.000000493 -0.000000600 -0.000000542 41 1 -0.000000347 0.000000064 -0.000000175 42 1 -0.000000148 0.000001056 0.000000351 43 1 0.000000205 0.000001393 0.000000713 44 1 0.000000649 0.000000438 0.000000629 45 1 0.000000530 0.000000039 0.000000274 46 1 -0.000000778 0.000000534 -0.000000234 47 1 -0.000000770 0.000001030 -0.000000027 48 1 -0.000000678 0.000000971 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000606 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 0.000000043 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= -7.28D-12 DEPred=-1.53D-11 R= 4.76D-01 Trust test= 4.76D-01 RLast= 9.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-3.62212320D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 -0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 -0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 0.00000 0.00000 -0.00000 -0.00000 2.11967 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11911 -0.00000 0.00000 -0.00000 -0.00000 2.11911 A80 2.08132 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08307 -0.00000 0.00000 -0.00000 -0.00000 2.08307 A82 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 A83 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14198 -0.00000 0.00000 -0.00000 -0.00000 3.14198 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11675 -0.00000 0.00000 -0.00001 -0.00001 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11245 0.00000 0.00000 -0.00000 -0.00000 -3.11245 D5 1.28153 0.00000 0.00000 -0.00000 -0.00000 1.28153 D6 -0.82131 -0.00000 0.00000 -0.00000 -0.00000 -0.82131 D7 -2.92051 0.00000 0.00000 -0.00000 -0.00000 -2.92051 D8 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11642 0.00000 0.00000 -0.00000 -0.00000 3.11642 D10 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D11 -3.13235 -0.00000 0.00000 -0.00000 -0.00000 -3.13235 D12 -3.11433 -0.00000 0.00000 0.00000 0.00000 -3.11433 D13 0.03879 0.00000 0.00000 0.00000 0.00000 0.03879 D14 -1.55499 -0.00000 0.00000 -0.00002 -0.00002 -1.55501 D15 2.58201 -0.00000 0.00000 -0.00002 -0.00002 2.58200 D16 0.54352 -0.00000 0.00000 -0.00002 -0.00002 0.54350 D17 1.55413 -0.00000 0.00000 -0.00002 -0.00002 1.55411 D18 -0.59205 -0.00000 0.00000 -0.00002 -0.00002 -0.59207 D19 -2.63054 -0.00000 0.00000 -0.00002 -0.00002 -2.63056 D20 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D25 3.13150 -0.00000 0.00000 -0.00000 -0.00000 3.13150 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00001 0.00001 -3.12396 D28 0.01391 -0.00000 0.00000 -0.00000 -0.00000 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D102 0.01324 -0.00000 0.00000 0.00000 0.00000 0.01324 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-1.576902D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979387 6.699119 2 9 0 -1.993588 10.817063 2.790058 3 9 0 2.391071 9.345638 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110960 11.214344 5.090830 6 7 0 2.125212 10.941048 5.939623 7 7 0 2.681801 12.650503 4.565856 8 7 0 -0.489284 7.380114 6.492279 9 7 0 3.766241 4.199940 11.972470 10 6 0 3.039719 11.827057 5.584923 11 6 0 1.460335 12.231166 4.281557 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277651 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681995 11.262305 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110552 6.363030 10.063670 22 6 0 0.820047 5.787205 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265951 5.345824 9.012366 25 6 0 1.325538 5.921055 8.171990 26 6 0 0.071670 9.646019 2.730610 27 6 0 1.188203 9.284993 1.974452 28 6 0 1.302793 9.709721 0.659448 29 6 0 0.338848 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883995 6.085718 33 1 0 0.802747 12.631562 3.522649 34 1 0 0.898806 7.980887 5.329979 35 1 0 -2.210902 8.979287 4.143888 36 1 0 -2.733835 7.069993 8.960795 37 1 0 -1.020649 6.776442 10.485649 38 1 0 0.630871 5.739952 11.979858 39 1 0 3.190930 4.948817 8.607959 40 1 0 1.514056 5.969919 7.105433 41 1 0 1.960916 8.672303 2.421527 42 1 0 0.461927 10.806426 -0.986573 43 1 0 -1.566287 11.471869 0.357104 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489830 6.497034 3.635493 47 1 0 -2.264919 6.519245 3.637495 48 1 0 -1.371370 7.427252 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927242 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795711 0.000000 5 N 5.446912 3.884533 5.610138 2.852276 0.000000 6 N 5.938295 5.186486 6.196152 3.086756 1.350499 7 N 7.632945 5.326746 5.677699 4.515291 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349247 12.699551 13.141905 9.011520 10.178868 10 C 7.218611 5.845129 6.183617 4.073983 2.083184 11 C 6.596212 4.019183 5.280448 3.826614 1.345701 12 C 4.088699 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008576 5.879165 2.439818 3.848501 15 C 3.715551 3.808704 5.597530 2.963482 5.059244 16 C 1.737248 4.233738 7.162075 2.932752 4.268475 17 C 1.714648 6.346261 9.526209 4.977269 5.927365 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242483 7.976887 9.179127 20 C 3.982879 7.642662 9.472171 4.749097 6.060088 21 C 4.699297 8.734395 10.829251 6.071742 7.053828 22 C 6.073851 9.959736 11.624700 6.958692 7.964598 23 C 6.764699 10.225750 11.204477 6.763508 8.011892 24 C 6.297188 9.316396 9.899008 5.607049 7.152062 25 C 4.981853 7.997041 8.962584 4.469169 6.128499 26 C 5.267918 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611307 1.354449 4.068829 3.688062 3.682873 32 H 8.006217 6.920110 6.824064 4.796505 3.125377 33 H 6.777328 3.413002 5.101440 4.320111 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746161 11.360712 6.574325 7.303616 38 H 6.770152 10.822072 12.673486 7.979726 8.812387 39 H 7.122453 9.755178 9.735938 5.795224 7.480194 40 H 4.926382 7.377048 7.952749 3.622186 5.632505 41 H 6.561039 4.513746 2.589579 2.251080 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150927 2.316398 6.159082 3.361913 2.072229 45 H 3.497180 3.845945 6.772779 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463572 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452108 6.445455 0.000000 9 N 9.194060 11.289196 7.632528 0.000000 10 C 1.321798 1.358184 5.749128 9.975044 0.000000 11 C 2.203554 1.322366 5.676356 11.356405 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733514 15 C 5.743590 6.945539 3.172206 10.364954 6.792519 16 C 4.717493 6.437261 1.305051 8.894117 5.990986 17 C 6.038064 8.044177 2.306733 7.760541 7.353777 18 C 5.252271 7.378215 1.378668 6.862484 6.559762 19 C 8.260711 10.412933 6.486681 1.163207 9.126226 20 C 5.642870 7.882506 2.462903 5.393135 6.868942 21 C 6.554743 8.806561 3.732658 4.832390 7.735567 22 C 7.280035 9.531831 4.877856 3.510297 8.354279 23 C 7.206583 9.422233 5.089873 2.592217 8.190273 24 C 6.384989 8.561701 4.252117 3.510859 7.372413 25 C 5.551870 7.754297 2.871213 4.833520 6.671746 26 C 4.023915 4.382675 4.427092 11.345554 4.659757 27 C 4.398077 4.502540 5.182016 11.509318 4.788079 28 C 5.483866 5.080343 6.531503 12.822274 5.635630 29 C 6.176471 5.530730 7.208145 13.915481 6.306680 30 C 5.916762 5.429109 6.690577 13.790394 6.209233 31 C 4.909448 4.874155 5.366030 12.572103 5.435023 32 H 2.101052 2.151162 6.370070 9.682553 1.081941 33 H 3.232416 2.149299 6.169745 12.299350 3.147101 34 H 3.261639 5.056508 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908174 8.932340 3.350784 7.717407 8.207320 37 H 6.921469 9.124510 4.073545 5.635895 8.124803 38 H 8.109802 10.340670 5.835957 3.493170 9.151535 39 H 6.645495 8.712851 4.891962 3.494528 7.514772 40 H 5.142446 7.241774 2.525467 5.647407 6.240647 41 H 4.189415 4.576451 4.923846 10.699614 4.596016 42 H 7.124383 6.257630 8.281162 14.916465 7.132409 43 H 6.713676 6.095000 7.452702 14.704881 6.976499 44 H 3.262705 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752447 46 H 5.647718 6.984984 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470413 10.546367 7.752711 48 H 6.086796 6.954802 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789563 4.817748 3.915583 4.672554 18 C 6.680886 4.387789 4.270168 3.670775 4.346705 19 C 10.393929 8.972060 8.928114 8.919972 9.263386 20 C 7.399987 5.369006 5.282848 4.933551 5.478301 21 C 8.386629 6.411888 6.528378 6.146314 6.769076 22 C 9.268719 7.492011 7.594974 7.344615 7.885200 23 C 9.275046 7.683406 7.629075 7.543388 7.934278 24 C 8.392706 6.839684 6.597965 6.599050 6.872940 25 C 7.414252 5.641180 5.342742 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751896 3.587976 2.534604 3.622778 3.664327 28 C 4.416127 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676390 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601235 4.874320 5.925274 34 H 4.413545 2.665743 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747487 5.877041 4.951741 5.671676 37 H 8.625546 6.564920 6.820717 6.312900 7.046795 38 H 10.103846 8.352776 8.556532 8.275335 8.863584 39 H 8.645538 7.296849 6.939099 7.074748 7.214822 40 H 6.868798 5.155105 4.627090 4.613640 4.791243 41 H 4.046702 3.828658 2.726203 3.862672 3.817609 42 H 5.547964 6.138367 5.438428 6.176510 6.056794 43 H 5.013811 5.081042 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732846 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519816 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907454 9.546682 30 C 5.875430 8.224403 7.967953 12.731050 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955805 7.073275 8.927371 7.172771 33 H 5.731593 7.623521 7.225563 11.306786 8.092714 34 H 2.423631 4.173432 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616715 43 H 6.521786 8.787394 8.671921 13.627367 9.876298 44 H 3.380031 5.139835 5.009019 9.885453 6.130865 45 H 2.556541 3.927159 3.540190 8.132907 4.485797 46 H 2.766994 4.796203 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435816 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036479 9.077454 9.031273 7.922563 6.712388 27 C 8.698281 9.605503 9.359302 8.137004 7.052972 28 C 10.081532 10.988730 10.717731 9.473253 8.413845 29 C 10.846830 11.853707 11.708772 10.518603 9.377764 30 C 10.332354 11.439381 11.457456 10.361841 9.131773 31 C 8.978987 10.110013 10.189889 9.146948 7.885049 32 H 7.948452 8.400358 8.132906 7.369518 6.859036 33 H 9.105689 10.072792 10.137518 9.239045 8.180500 34 H 5.103342 5.998942 5.846432 4.729970 3.535821 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932190 4.252797 5.275706 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875431 3.404305 38 H 2.147023 1.084641 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247793 9.040386 8.663089 7.389024 6.406317 42 H 11.923900 12.919674 12.745668 11.534794 10.415947 43 H 11.065118 12.224342 12.325168 11.275107 10.012324 44 H 7.095364 8.254096 8.567408 7.791193 6.554822 45 H 5.426152 6.526814 6.825768 6.107348 4.917485 46 H 6.440751 7.428330 7.307564 6.150640 4.920073 47 H 6.779486 7.936260 8.091763 7.127057 5.814710 48 H 7.831980 8.935015 8.935037 7.822234 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627984 5.616686 6.436700 7.198458 7.208001 33 H 3.174156 3.707427 4.121301 4.109427 3.623702 34 H 3.195863 3.611649 4.996593 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220647 37 H 8.340759 9.143978 10.514596 11.166467 10.527502 38 H 10.055776 10.629491 12.015083 12.850793 12.390358 39 H 8.144736 8.174152 9.455691 10.593224 10.578459 40 H 5.893494 6.117423 7.455299 8.467902 8.313839 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995525 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653433 4.731987 5.436512 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472057 0.000000 33 H 3.117166 4.163173 0.000000 34 H 4.434974 5.040313 4.990436 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760481 8.544699 5.216189 5.207826 37 H 9.150416 8.403820 9.278500 5.631689 6.818149 38 H 11.044758 9.155412 10.910921 7.022425 8.942672 39 H 9.441222 7.423495 9.517792 5.019206 8.084084 40 H 7.126850 6.494734 7.597355 2.752229 5.630485 41 H 3.369651 5.280839 4.269609 3.172575 4.523807 42 H 3.390748 7.979714 4.876512 6.933496 6.066637 43 H 2.136503 7.996125 4.120422 6.556915 4.579108 44 H 2.813039 5.156231 2.674050 3.644859 2.556627 45 H 4.109387 4.602896 3.785355 2.558479 3.022900 46 H 4.246920 7.426668 6.270241 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749374 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312219 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804208 10.086099 7.324564 5.426007 42 H 11.096124 12.249518 13.922142 11.567804 9.485745 43 H 9.734638 11.177306 13.144230 11.543740 9.235796 44 H 6.030745 7.107319 9.061387 8.306307 6.113504 45 H 4.832543 5.528716 7.345102 6.678570 4.606654 46 H 5.807123 6.876370 8.453257 6.377334 4.041521 47 H 5.372219 6.965025 8.864982 7.545731 5.158392 48 H 6.703003 8.111956 9.924057 8.087244 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390634 6.054385 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824662 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695200132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 380. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 2990 2788. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000043 0.000000717 0.000000284 2 9 0.000000273 0.000001113 0.000000668 3 9 -0.000000463 0.000000359 -0.000000106 4 8 -0.000000176 -0.000000017 -0.000000198 5 7 0.000000729 -0.000000098 0.000000188 6 7 0.000000806 -0.000000592 0.000000313 7 7 0.000000874 -0.000000496 0.000000269 8 7 -0.000000275 0.000000067 -0.000000089 9 7 -0.000000443 -0.000002039 -0.000001165 10 6 0.000000920 -0.000000878 0.000000264 11 6 0.000000971 0.000000002 0.000000594 12 6 0.000000469 0.000000078 0.000000368 13 6 0.000000080 0.000000366 0.000000153 14 6 -0.000000198 0.000000648 0.000000191 15 6 -0.000000595 0.000000800 -0.000000012 16 6 -0.000000044 0.000000428 0.000000059 17 6 -0.000000010 0.000000267 0.000000104 18 6 -0.000000132 -0.000000063 -0.000000066 19 6 -0.000000291 -0.000001759 -0.000000909 20 6 -0.000000201 -0.000000479 -0.000000276 21 6 -0.000000021 -0.000000637 -0.000000359 22 6 -0.000000067 -0.000001051 -0.000000546 23 6 -0.000000392 -0.000001253 -0.000000752 24 6 -0.000000488 -0.000001130 -0.000000808 25 6 -0.000000393 -0.000000763 -0.000000526 26 6 0.000000000 0.000000515 0.000000280 27 6 -0.000000209 0.000000351 0.000000012 28 6 -0.000000236 0.000000514 0.000000102 29 6 -0.000000111 0.000000921 0.000000328 30 6 0.000000097 0.000001098 0.000000488 31 6 0.000000143 0.000000907 0.000000478 32 1 0.000001022 -0.000001117 0.000000107 33 1 0.000000939 0.000000165 0.000000676 34 1 -0.000000163 -0.000000163 -0.000000130 35 1 -0.000000050 0.000000929 0.000000384 36 1 0.000000047 0.000000258 0.000000143 37 1 0.000000120 -0.000000441 -0.000000132 38 1 0.000000029 -0.000001174 -0.000000502 39 1 -0.000000615 -0.000001338 -0.000000937 40 1 -0.000000528 -0.000000603 -0.000000592 41 1 -0.000000314 0.000000050 -0.000000174 42 1 -0.000000146 0.000001039 0.000000378 43 1 0.000000199 0.000001383 0.000000733 44 1 0.000000634 0.000000474 0.000000556 45 1 0.000000522 0.000000066 0.000000380 46 1 -0.000000801 0.000000541 -0.000000246 47 1 -0.000000795 0.000001028 -0.000000014 48 1 -0.000000678 0.000001002 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000606 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 0.000000030 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= 3.18D-12 DEPred=-1.58D-11 R=-2.02D-01 Trust test=-2.02D-01 RLast= 9.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.61034315D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 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=-6.773292D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965471 7.979390 6.699118 2 9 0 -1.993586 10.817059 2.790058 3 9 0 2.391080 9.345645 -0.041699 4 8 0 1.083796 8.428311 4.480285 5 7 0 1.110954 11.214349 5.090828 6 7 0 2.125217 10.941052 5.939608 7 7 0 2.681777 12.650528 4.565855 8 7 0 -0.489283 7.380109 6.492278 9 7 0 3.766233 4.199925 11.972469 10 6 0 3.039713 11.827073 5.584907 11 6 0 1.460311 12.231184 4.281564 12 6 0 -0.109732 10.439016 5.114066 13 6 0 -0.053226 9.196319 4.182439 14 6 0 -1.352498 8.344418 4.379584 15 6 0 -1.369605 7.119274 3.455853 16 6 0 -1.475248 7.895612 5.810158 17 6 0 -2.183636 7.277656 8.054229 18 6 0 -0.864002 7.030442 7.772138 19 6 0 2.981161 4.681983 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110540 6.363055 10.063674 22 6 0 0.820057 5.787227 10.912891 23 6 0 2.016352 5.273841 10.389999 24 6 0 2.265935 5.345789 9.012363 25 6 0 1.325524 5.921024 8.171986 26 6 0 0.071675 9.646019 2.730613 27 6 0 1.188209 9.284996 1.974456 28 6 0 1.302800 9.709725 0.659452 29 6 0 0.338855 10.493383 0.044094 30 6 0 -0.779689 10.860659 0.785681 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997089 11.884013 6.085693 33 1 0 0.802711 12.631584 3.522669 34 1 0 0.898809 7.980883 5.329979 35 1 0 -2.210899 8.979280 4.143884 36 1 0 -2.733831 7.070000 8.960797 37 1 0 -1.020625 6.776492 10.485654 38 1 0 0.630891 5.739996 11.979864 39 1 0 3.190903 4.948759 8.607953 40 1 0 1.514032 5.969867 7.105427 41 1 0 1.960923 8.672307 2.421531 42 1 0 0.461935 10.806429 -0.986570 43 1 0 -1.566283 11.471868 0.357105 44 1 0 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6.346258 9.526209 4.977268 5.927362 18 C 2.543235 6.358895 8.775636 4.072377 5.347425 19 C 8.188894 11.583014 12.242485 7.976889 9.179140 20 C 3.982879 7.642661 9.472171 4.749097 6.060094 21 C 4.699298 8.734386 10.829243 6.071734 7.053814 22 C 6.073852 9.959729 11.624693 6.958685 7.964590 23 C 6.764698 10.225750 11.204478 6.763509 8.011903 24 C 6.297186 9.316404 9.899017 5.607060 7.152092 25 C 4.981851 7.997049 8.962593 4.469181 6.128529 26 C 5.267916 2.374904 3.627062 2.359779 3.018340 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035932 4.683779 29 C 7.843983 3.617370 2.352932 4.949671 5.156108 30 C 6.931674 2.343710 3.610207 4.799895 4.715286 31 C 5.611304 1.354449 4.068829 3.688062 3.682867 32 H 8.006223 6.920100 6.824039 4.796508 3.125377 33 H 6.777310 3.412989 5.101473 4.320132 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249231 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257164 10.606046 6.041049 6.850888 37 H 4.423487 8.746144 11.360697 6.574310 7.303585 38 H 6.770154 10.822060 12.673474 7.979715 8.812368 39 H 7.122451 9.755192 9.735954 5.795241 7.480239 40 H 4.926379 7.377063 7.952767 3.622212 5.632555 41 H 6.561039 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994052 6.125552 43 H 7.374026 2.555508 4.510054 5.769469 5.444451 44 H 4.150912 2.316400 6.159086 3.361913 2.072228 45 H 3.497175 3.845950 6.772778 2.721316 2.044502 46 H 4.208565 4.651743 5.471375 2.630549 5.189757 47 H 3.463580 4.388965 6.572919 3.945718 5.962609 48 H 4.611340 3.467618 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452120 6.445468 0.000000 9 N 9.194082 11.289228 7.632528 0.000000 10 C 1.321798 1.358184 5.749142 9.975077 0.000000 11 C 2.203554 1.322365 5.676364 11.356426 2.087228 12 C 2.434862 3.603310 3.376454 10.049231 3.473816 13 C 3.298083 4.422535 2.970542 10.011832 4.295819 14 C 4.612015 5.903614 2.477601 10.051375 5.733516 15 C 5.743588 6.945543 3.172203 10.364950 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038072 8.044176 2.306734 7.760540 7.353783 18 C 5.252282 7.378223 1.378668 6.862484 6.559775 19 C 8.260731 10.412962 6.486680 1.163207 9.126257 20 C 5.642885 7.882520 2.462903 5.393134 6.868960 21 C 6.554737 8.806552 3.732655 4.832391 7.735563 22 C 7.280034 9.531829 4.877854 3.510297 8.354281 23 C 7.206602 9.422258 5.089872 2.592218 8.190300 24 C 6.385029 8.561751 4.252118 3.510859 7.372464 25 C 5.551910 7.754343 2.871215 4.833520 6.671794 26 C 4.023903 4.382673 4.427093 11.345555 4.659748 27 C 4.398061 4.502544 5.182016 11.509319 4.788067 28 C 5.483847 5.080343 6.531503 12.822276 5.635613 29 C 6.176454 5.530722 7.208145 13.915482 6.306661 30 C 5.916748 5.429097 6.690576 13.790396 6.209216 31 C 4.909436 4.874145 5.366030 12.572105 5.435010 32 H 2.101052 2.151162 6.370086 9.682594 1.081941 33 H 3.232416 2.149299 6.169750 12.299368 3.147101 34 H 3.261644 5.056525 1.907529 8.163359 4.409267 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908182 8.932336 3.350784 7.717404 8.207326 37 H 6.921446 9.124478 4.073540 5.635896 8.124779 38 H 8.109789 10.340654 5.835955 3.493170 9.151525 39 H 6.645549 8.712922 4.891964 3.494528 7.514843 40 H 5.142505 7.241843 2.525471 5.647407 6.240717 41 H 4.189399 4.576461 4.923847 10.699615 4.596008 42 H 7.124365 6.257621 8.281162 14.916467 7.132389 43 H 6.713663 6.094984 7.452701 14.704882 6.976481 44 H 3.262708 3.955246 4.086050 10.978986 4.118073 45 H 2.525013 4.187244 2.767008 9.223774 3.752450 46 H 5.647715 6.984994 2.990157 9.638248 6.683350 47 H 6.642694 7.932483 3.470411 10.546362 7.752713 48 H 6.086790 6.954804 4.179245 11.326961 6.993730 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901004 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969526 2.522589 1.504339 2.481252 17 C 7.214485 4.789555 4.817746 3.915583 4.672557 18 C 6.680888 4.387784 4.270167 3.670775 4.346705 19 C 10.393948 8.972061 8.928115 8.919971 9.263382 20 C 7.399994 5.369003 5.282847 4.933550 5.478300 21 C 8.386614 6.411870 6.528368 6.146311 6.769077 22 C 9.268711 7.491997 7.594966 7.344612 7.885200 23 C 9.275062 7.683406 7.629075 7.543387 7.934274 24 C 8.392744 6.839698 6.597973 6.599051 6.872932 25 C 7.414289 5.641196 5.342752 5.237076 5.562503 26 C 3.319163 2.518453 1.525002 2.538019 2.997949 27 C 3.751908 3.587975 2.534604 3.622778 3.664328 28 C 4.416137 4.729767 3.809702 4.770121 4.655324 29 C 4.715270 5.090069 4.354538 5.125933 5.093480 30 C 4.372315 4.400176 3.851719 4.424445 4.634197 31 C 3.676385 3.114031 2.564716 3.127938 3.614973 32 H 3.132196 4.460723 5.220261 6.637591 7.643310 33 H 1.081055 2.858750 3.601246 4.874323 5.925283 34 H 4.413561 2.665744 1.923670 2.470586 3.066011 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131659 5.747478 5.877039 4.951741 5.671680 37 H 8.625511 6.564889 6.820699 6.312894 7.046800 38 H 10.103825 8.352754 8.556519 8.275332 8.863586 39 H 8.645595 7.296873 6.939115 7.074751 7.214811 40 H 6.868856 5.155135 4.627110 4.613644 4.791230 41 H 4.046720 3.828658 2.726203 3.862673 3.817610 42 H 5.547965 6.138368 5.438428 6.176509 6.056795 43 H 5.013802 5.081043 4.701132 5.099704 5.346587 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178950 46 H 6.091054 4.227280 2.788534 2.170420 1.092464 47 H 6.849702 4.710597 3.515007 2.171285 1.092981 48 H 5.882897 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327708 5.206822 4.270279 1.429010 2.800917 24 C 5.545463 4.944574 3.764667 2.452433 2.425319 25 C 4.161917 3.764109 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756189 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546681 30 C 5.875430 8.224401 7.967952 12.731051 9.097489 31 C 4.534315 6.862765 6.616150 11.491817 7.770046 32 H 6.777148 7.955817 7.073292 8.927410 7.172795 33 H 5.731591 7.623507 7.225560 11.306802 8.092717 34 H 2.423632 4.173432 3.158320 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829014 2.741458 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187452 5.883540 4.634031 2.675956 3.408612 40 H 3.784443 4.035256 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753094 6.897771 42 H 7.643366 10.059191 9.629702 13.924448 10.616715 43 H 6.521784 8.787392 8.671919 13.627368 9.876297 44 H 3.380023 5.139820 5.009009 9.885451 6.130858 45 H 2.556541 3.927152 3.540185 8.132905 4.485792 46 H 2.766994 4.796207 4.187644 8.573817 5.083993 47 H 2.690436 4.482117 4.395358 9.435812 5.582032 48 H 3.436360 5.706862 5.403215 10.241550 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036470 9.077446 9.031274 7.922572 6.712397 27 C 8.698272 9.605495 9.359303 8.137013 7.052982 28 C 10.081524 10.988723 10.717731 9.473261 8.413854 29 C 10.846821 11.853699 11.708772 10.518612 9.377772 30 C 10.332345 11.439374 11.457456 10.361849 9.131781 31 C 8.978978 10.110005 10.189889 9.146956 7.885057 32 H 7.948454 8.400367 8.132942 7.369577 6.859090 33 H 9.105670 10.072780 10.137530 9.239079 8.180532 34 H 5.103334 5.998936 5.846432 4.729979 3.535832 35 H 6.804414 8.074363 8.403206 7.546283 6.171290 36 H 2.932194 4.252799 5.275703 5.288972 4.291938 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247785 9.040379 8.663090 7.389034 6.406327 42 H 11.923891 12.919667 12.745668 11.534802 10.415955 43 H 11.065108 12.224335 12.325167 11.275115 10.012331 44 H 7.095342 8.254078 8.567404 7.791203 6.554832 45 H 5.426131 6.526797 6.825765 6.107359 4.917498 46 H 6.440753 7.428330 7.307559 6.150630 4.920063 47 H 6.779493 7.936265 8.091759 7.127045 5.814699 48 H 7.831981 8.935014 8.935033 7.822227 6.540012 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627971 5.616669 6.436677 7.198433 7.207980 33 H 3.174172 3.707455 4.121329 4.109446 3.623709 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600774 10.033371 9.220645 37 H 8.340742 9.143962 10.514580 11.166451 10.527485 38 H 10.055764 10.629479 12.015071 12.850781 12.390346 39 H 8.144751 8.174168 9.455707 10.593239 10.578473 40 H 5.893512 6.117443 7.455317 8.467919 8.313855 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996891 4.937645 4.995529 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324187 3.653435 4.731990 5.436514 5.219839 47 H 4.007345 4.726429 5.637063 5.957006 5.402466 48 H 2.666408 3.192195 3.926364 4.232195 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472041 0.000000 33 H 3.117169 4.163172 0.000000 34 H 4.434974 5.040324 4.990453 0.000000 35 H 2.835357 7.123707 4.775676 3.474753 0.000000 36 H 7.860922 8.760493 8.544682 5.216189 5.207827 37 H 9.150398 8.403801 9.278460 5.631675 6.818143 38 H 11.044746 9.155407 10.910897 7.022416 8.942668 39 H 9.441236 7.423576 9.517845 5.019221 8.084088 40 H 7.126866 6.494809 7.597408 2.752253 5.630490 41 H 3.369651 5.280825 4.269641 3.172574 4.523807 42 H 3.390748 7.979687 4.876531 6.933496 6.066636 43 H 2.136503 7.996104 4.120420 6.556915 4.579107 44 H 2.813042 5.156232 2.674041 3.644859 2.556623 45 H 4.109389 4.602900 3.785351 2.558478 3.022906 46 H 4.246922 7.426669 6.270256 2.646014 3.063027 47 H 4.426128 8.601577 6.839901 3.874279 2.512201 48 H 3.062287 7.887488 5.749384 3.741838 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312231 0.000000 38 H 4.712222 2.456521 0.000000 39 H 6.302907 4.960175 4.306913 0.000000 40 H 4.764140 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804193 10.086088 7.324581 5.426028 42 H 11.096123 12.249502 13.922130 11.567819 9.485760 43 H 9.734635 11.177289 13.144217 11.543754 9.235810 44 H 6.030729 7.107283 9.061362 8.306327 6.113527 45 H 4.832536 5.528681 7.345077 6.678591 4.606682 46 H 5.807127 6.876375 8.453260 6.377320 4.041504 47 H 5.372226 6.965038 8.864991 7.545713 5.158371 48 H 6.703007 8.111958 9.924058 8.087235 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538488 0.000000 45 H 4.566542 7.201887 6.089709 1.771813 0.000000 46 H 3.494522 6.390637 6.054388 4.766712 4.410452 47 H 4.896113 6.870053 5.981434 4.905119 4.824665 48 H 3.557314 5.128276 4.538818 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693216032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000014 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 946. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 946. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1332 709. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000023 0.000000708 0.000000333 2 9 0.000000346 0.000001088 0.000000672 3 9 -0.000000423 0.000000343 -0.000000118 4 8 -0.000000126 -0.000000072 -0.000000033 5 7 0.000000657 -0.000000252 0.000000505 6 7 0.000000673 -0.000000524 0.000000060 7 7 0.000001228 -0.000000492 0.000000516 8 7 -0.000000160 0.000000060 -0.000000113 9 7 -0.000000413 -0.000002047 -0.000001144 10 6 0.000000944 -0.000000718 0.000000207 11 6 0.000000840 -0.000000227 0.000000441 12 6 0.000000522 0.000000255 0.000000385 13 6 0.000000005 0.000000306 0.000000164 14 6 -0.000000174 0.000000662 0.000000170 15 6 -0.000000660 0.000000819 -0.000000040 16 6 -0.000000153 0.000000447 0.000000159 17 6 -0.000000069 0.000000261 0.000000114 18 6 -0.000000141 -0.000000035 -0.000000154 19 6 -0.000000378 -0.000001707 -0.000000970 20 6 -0.000000184 -0.000000491 -0.000000340 21 6 -0.000000068 -0.000000656 -0.000000278 22 6 -0.000000135 -0.000001049 -0.000000497 23 6 -0.000000258 -0.000001321 -0.000000751 24 6 -0.000000429 -0.000001136 -0.000000757 25 6 -0.000000400 -0.000000706 -0.000000586 26 6 -0.000000040 0.000000545 0.000000171 27 6 -0.000000214 0.000000345 0.000000027 28 6 -0.000000264 0.000000545 0.000000072 29 6 -0.000000110 0.000000901 0.000000328 30 6 0.000000075 0.000001093 0.000000554 31 6 0.000000117 0.000000902 0.000000467 32 1 0.000000993 -0.000001129 0.000000112 33 1 0.000000875 0.000000228 0.000000574 34 1 -0.000000172 -0.000000115 -0.000000181 35 1 -0.000000020 0.000000934 0.000000384 36 1 0.000000008 0.000000278 0.000000116 37 1 0.000000129 -0.000000484 -0.000000128 38 1 0.000000008 -0.000001184 -0.000000498 39 1 -0.000000608 -0.000001315 -0.000000952 40 1 -0.000000503 -0.000000601 -0.000000557 41 1 -0.000000336 0.000000061 -0.000000175 42 1 -0.000000147 0.000001051 0.000000360 43 1 0.000000205 0.000001390 0.000000721 44 1 0.000000642 0.000000456 0.000000600 45 1 0.000000529 0.000000036 0.000000307 46 1 -0.000000781 0.000000534 -0.000000236 47 1 -0.000000774 0.000001034 -0.000000023 48 1 -0.000000678 0.000000980 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002047 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000028 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= 3.64D-12 DEPred=-6.77D-12 R=-5.37D-01 Trust test=-5.37D-01 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.41637793D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235426D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 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2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01324 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-6.094469D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979386 6.699118 2 9 0 -1.993587 10.817063 2.790059 3 9 0 2.391072 9.345639 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110960 11.214344 5.090830 6 7 0 2.125212 10.941048 5.939623 7 7 0 2.681801 12.650504 4.565857 8 7 0 -0.489285 7.380114 6.492279 9 7 0 3.766241 4.199940 11.972470 10 6 0 3.039719 11.827057 5.584922 11 6 0 1.460334 12.231167 4.281558 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277651 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681995 11.262305 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110552 6.363031 10.063671 22 6 0 0.820047 5.787206 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265951 5.345823 9.012366 25 6 0 1.325537 5.921054 8.171990 26 6 0 0.071671 9.646019 2.730611 27 6 0 1.188203 9.284994 1.974452 28 6 0 1.302793 9.709722 0.659448 29 6 0 0.338849 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883995 6.085717 33 1 0 0.802745 12.631563 3.522651 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979286 4.143888 36 1 0 -2.733835 7.069992 8.960795 37 1 0 -1.020648 6.776444 10.485649 38 1 0 0.630872 5.739955 11.979858 39 1 0 3.190929 4.948815 8.607959 40 1 0 1.514055 5.969916 7.105433 41 1 0 1.960916 8.672303 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566287 11.471870 0.357105 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489830 6.497034 3.635493 47 1 0 -2.264919 6.519245 3.637494 48 1 0 -1.371370 7.427252 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927243 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795711 0.000000 5 N 5.446913 3.884533 5.610138 2.852276 0.000000 6 N 5.938295 5.186486 6.196151 3.086756 1.350499 7 N 7.632946 5.326746 5.677700 4.515292 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349247 12.699551 13.141906 9.011520 10.178868 10 C 7.218611 5.845128 6.183616 4.073984 2.083185 11 C 6.596212 4.019183 5.280449 3.826615 1.345701 12 C 4.088699 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848501 15 C 3.715551 3.808705 5.597530 2.963482 5.059244 16 C 1.737249 4.233738 7.162075 2.932752 4.268475 17 C 1.714648 6.346261 9.526209 4.977269 5.927366 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242484 7.976887 9.179127 20 C 3.982879 7.642662 9.472171 4.749097 6.060088 21 C 4.699297 8.734395 10.829251 6.071742 7.053827 22 C 6.073851 9.959736 11.624699 6.958691 7.964597 23 C 6.764699 10.225749 11.204477 6.763508 8.011892 24 C 6.297188 9.316396 9.899009 5.607050 7.152062 25 C 4.981853 7.997041 8.962584 4.469169 6.128500 26 C 5.267919 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920110 6.824063 4.796505 3.125377 33 H 6.777328 3.413002 5.101442 4.320113 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746160 11.360711 6.574325 7.303614 38 H 6.770153 10.822071 12.673485 7.979725 8.812385 39 H 7.122453 9.755179 9.735939 5.795224 7.480196 40 H 4.926382 7.377048 7.952750 3.622187 5.632507 41 H 6.561040 4.513746 2.589579 2.251080 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150927 2.316398 6.159082 3.361913 2.072229 45 H 3.497180 3.845946 6.772780 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463572 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452109 6.445456 0.000000 9 N 9.194060 11.289196 7.632529 0.000000 10 C 1.321798 1.358184 5.749128 9.975045 0.000000 11 C 2.203554 1.322366 5.676356 11.356405 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298086 4.422531 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733514 15 C 5.743590 6.945539 3.172206 10.364955 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038065 8.044177 2.306733 7.760541 7.353777 18 C 5.252272 7.378216 1.378668 6.862484 6.559763 19 C 8.260711 10.412933 6.486681 1.163207 9.126227 20 C 5.642871 7.882506 2.462903 5.393135 6.868942 21 C 6.554742 8.806560 3.732658 4.832391 7.735566 22 C 7.280034 9.531830 4.877856 3.510297 8.354278 23 C 7.206583 9.422233 5.089873 2.592217 8.190273 24 C 6.384990 8.561702 4.252117 3.510859 7.372414 25 C 5.551871 7.754298 2.871213 4.833520 6.671747 26 C 4.023915 4.382675 4.427092 11.345554 4.659757 27 C 4.398077 4.502541 5.182016 11.509318 4.788078 28 C 5.483865 5.080344 6.531503 12.822274 5.635629 29 C 6.176471 5.530730 7.208145 13.915481 6.306679 30 C 5.916762 5.429109 6.690577 13.790394 6.209232 31 C 4.909447 4.874155 5.366030 12.572103 5.435022 32 H 2.101052 2.151162 6.370070 9.682554 1.081941 33 H 3.232416 2.149299 6.169745 12.299350 3.147101 34 H 3.261639 5.056509 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908175 8.932340 3.350784 7.717407 8.207320 37 H 6.921467 9.124508 4.073545 5.635895 8.124801 38 H 8.109800 10.340668 5.835957 3.493170 9.151534 39 H 6.645496 8.712853 4.891962 3.494528 7.514774 40 H 5.142448 7.241777 2.525467 5.647407 6.240649 41 H 4.189414 4.576451 4.923846 10.699614 4.596015 42 H 7.124383 6.257630 8.281162 14.916465 7.132408 43 H 6.713676 6.094999 7.452702 14.704881 6.976498 44 H 3.262706 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752448 46 H 5.647718 6.984985 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470413 10.546368 7.752711 48 H 6.086796 6.954802 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789563 4.817748 3.915583 4.672554 18 C 6.680886 4.387788 4.270168 3.670775 4.346705 19 C 10.393929 8.972060 8.928114 8.919972 9.263386 20 C 7.399986 5.369005 5.282848 4.933551 5.478302 21 C 8.386628 6.411887 6.528378 6.146314 6.769076 22 C 9.268717 7.492010 7.594974 7.344615 7.885200 23 C 9.275046 7.683406 7.629075 7.543388 7.934278 24 C 8.392707 6.839684 6.597965 6.599050 6.872940 25 C 7.414253 5.641181 5.342742 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751897 3.587976 2.534604 3.622778 3.664327 28 C 4.416128 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093479 30 C 4.372320 4.400175 3.851719 4.424445 4.634195 31 C 3.676390 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874321 5.925275 34 H 4.413546 2.665743 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747487 5.877041 4.951741 5.671676 37 H 8.625544 6.564918 6.820716 6.312899 7.046796 38 H 10.103844 8.352774 8.556531 8.275335 8.863584 39 H 8.645539 7.296849 6.939100 7.074749 7.214822 40 H 6.868800 5.155106 4.627091 4.613640 4.791243 41 H 4.046703 3.828658 2.726203 3.862673 3.817610 42 H 5.547964 6.138367 5.438428 6.176510 6.056794 43 H 5.013811 5.081042 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732846 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764667 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519816 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907454 9.546682 30 C 5.875430 8.224403 7.967953 12.731050 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955806 7.073275 8.927371 7.172772 33 H 5.731593 7.623520 7.225563 11.306786 8.092713 34 H 2.423631 4.173432 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888079 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616715 43 H 6.521785 8.787394 8.671920 13.627367 9.876298 44 H 3.380031 5.139835 5.009019 9.885453 6.130865 45 H 2.556541 3.927159 3.540190 8.132906 4.485797 46 H 2.766994 4.796204 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435817 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036478 9.077453 9.031273 7.922563 6.712388 27 C 8.698280 9.605502 9.359302 8.137004 7.052973 28 C 10.081531 10.988730 10.717730 9.473253 8.413846 29 C 10.846830 11.853706 11.708772 10.518604 9.377764 30 C 10.332354 11.439381 11.457456 10.361841 9.131773 31 C 8.978987 10.110013 10.189889 9.146948 7.885049 32 H 7.948451 8.400357 8.132907 7.369519 6.859037 33 H 9.105688 10.072791 10.137518 9.239046 8.180501 34 H 5.103341 5.998941 5.846432 4.729970 3.535821 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932191 4.252797 5.275705 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663089 7.389025 6.406318 42 H 11.923899 12.919674 12.745668 11.534794 10.415947 43 H 11.065117 12.224342 12.325167 11.275107 10.012324 44 H 7.095363 8.254095 8.567408 7.791193 6.554822 45 H 5.426150 6.526813 6.825768 6.107348 4.917485 46 H 6.440751 7.428331 7.307564 6.150640 4.920073 47 H 6.779487 7.936261 8.091764 7.127057 5.814710 48 H 7.831981 8.935015 8.935037 7.822234 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627983 5.616685 6.436699 7.198457 7.208000 33 H 3.174157 3.707429 4.121303 4.109429 3.623703 34 H 3.195863 3.611649 4.996593 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220648 37 H 8.340758 9.143977 10.514595 11.166466 10.527501 38 H 10.055776 10.629490 12.015082 12.850792 12.390357 39 H 8.144736 8.174152 9.455692 10.593224 10.578460 40 H 5.893494 6.117424 7.455300 8.467903 8.313840 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995524 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653433 4.731987 5.436512 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163172 0.000000 34 H 4.434974 5.040313 4.990437 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760482 8.544699 5.216189 5.207827 37 H 9.150415 8.403819 9.278498 5.631688 6.818149 38 H 11.044757 9.155411 10.910920 7.022425 8.942672 39 H 9.441222 7.423498 9.517794 5.019207 8.084084 40 H 7.126851 6.494737 7.597357 2.752230 5.630485 41 H 3.369651 5.280839 4.269611 3.172575 4.523807 42 H 3.390748 7.979713 4.876513 6.933496 6.066637 43 H 2.136503 7.996124 4.120423 6.556915 4.579108 44 H 2.813039 5.156231 2.674049 3.644859 2.556626 45 H 4.109387 4.602896 3.785355 2.558479 3.022900 46 H 4.246920 7.426668 6.270242 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749374 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312219 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302913 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804208 10.086099 7.324564 5.426007 42 H 11.096124 12.249517 13.922141 11.567805 9.485745 43 H 9.734638 11.177305 13.144229 11.543740 9.235796 44 H 6.030745 7.107317 9.061386 8.306308 6.113505 45 H 4.832543 5.528714 7.345100 6.678571 4.606655 46 H 5.807123 6.876371 8.453258 6.377334 4.041521 47 H 5.372219 6.965025 8.864983 7.545730 5.158392 48 H 6.703003 8.111956 9.924057 8.087244 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390634 6.054385 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824662 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695047875 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000012 -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 3.77D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3144 1530. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000045 0.000000721 0.000000300 2 9 0.000000285 0.000001107 0.000000665 3 9 -0.000000453 0.000000355 -0.000000108 4 8 -0.000000156 -0.000000022 -0.000000178 5 7 0.000000727 -0.000000153 0.000000278 6 7 0.000000766 -0.000000608 0.000000261 7 7 0.000000974 -0.000000544 0.000000400 8 7 -0.000000239 0.000000061 -0.000000083 9 7 -0.000000469 -0.000002020 -0.000001191 10 6 0.000000944 -0.000000773 0.000000185 11 6 0.000000908 -0.000000013 0.000000524 12 6 0.000000475 0.000000144 0.000000367 13 6 0.000000052 0.000000338 0.000000157 14 6 -0.000000198 0.000000648 0.000000180 15 6 -0.000000613 0.000000804 -0.000000017 16 6 -0.000000057 0.000000426 0.000000089 17 6 -0.000000014 0.000000272 0.000000095 18 6 -0.000000128 -0.000000062 -0.000000086 19 6 -0.000000127 -0.000001861 -0.000000755 20 6 -0.000000189 -0.000000487 -0.000000277 21 6 -0.000000048 -0.000000619 -0.000000396 22 6 -0.000000200 -0.000000994 -0.000000492 23 6 -0.000000422 -0.000001235 -0.000000807 24 6 -0.000000458 -0.000001125 -0.000000931 25 6 -0.000000444 -0.000000729 -0.000000551 26 6 -0.000000004 0.000000525 0.000000258 27 6 -0.000000210 0.000000350 0.000000020 28 6 -0.000000243 0.000000525 0.000000098 29 6 -0.000000113 0.000000918 0.000000333 30 6 0.000000096 0.000001095 0.000000501 31 6 0.000000138 0.000000906 0.000000478 32 1 0.000001014 -0.000001132 0.000000115 33 1 0.000000915 0.000000181 0.000000656 34 1 -0.000000167 -0.000000157 -0.000000141 35 1 -0.000000046 0.000000929 0.000000386 36 1 0.000000042 0.000000265 0.000000133 37 1 0.000000140 -0.000000447 -0.000000127 38 1 0.000000042 -0.000001174 -0.000000474 39 1 -0.000000596 -0.000001360 -0.000000934 40 1 -0.000000523 -0.000000619 -0.000000572 41 1 -0.000000317 0.000000050 -0.000000172 42 1 -0.000000146 0.000001042 0.000000374 43 1 0.000000199 0.000001384 0.000000731 44 1 0.000000640 0.000000461 0.000000568 45 1 0.000000527 0.000000059 0.000000367 46 1 -0.000000793 0.000000537 -0.000000243 47 1 -0.000000788 0.000001031 -0.000000017 48 1 -0.000000677 0.000000998 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 RMS 0.000000606 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 0.000000036 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= 2.05D-11 DEPred=-6.09D-12 R=-3.36D+00 Trust test=-3.36D+00 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-2.51931898D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 -0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 -0.00000 0.00000 0.00000 0.00000 2.14388 A41 2.15705 0.00000 0.00000 -0.00000 -0.00000 2.15705 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 0.00000 -0.00000 -0.00000 2.24930 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11524 -0.00000 0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07542 -0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 0.00000 0.00000 -0.00000 -0.00000 2.09545 A59 2.09359 -0.00000 0.00000 0.00000 0.00000 2.09359 A60 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10899 0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A66 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 A73 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A74 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A75 2.06190 0.00000 0.00000 -0.00000 -0.00000 2.06190 A76 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A77 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11911 0.00000 0.00000 0.00000 0.00000 2.11911 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08132 A81 2.08307 0.00000 0.00000 0.00000 0.00000 2.08307 A82 2.05228 -0.00000 0.00000 -0.00000 -0.00000 2.05228 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14198 0.00000 0.00000 0.00000 0.00000 3.14198 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11675 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11245 -0.00000 0.00000 0.00000 0.00000 -3.11245 D5 1.28153 -0.00000 0.00000 0.00000 0.00000 1.28153 D6 -0.82131 0.00000 0.00000 0.00000 0.00000 -0.82131 D7 -2.92051 -0.00000 0.00000 0.00000 0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11642 -0.00000 0.00000 0.00000 0.00000 3.11642 D10 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D11 -3.13235 0.00000 0.00000 0.00000 0.00000 -3.13235 D12 -3.11433 0.00000 0.00000 -0.00000 -0.00000 -3.11433 D13 0.03879 -0.00000 0.00000 -0.00000 -0.00000 0.03879 D14 -1.55501 0.00000 0.00000 0.00001 0.00001 -1.55499 D15 2.58200 0.00000 0.00000 0.00001 0.00001 2.58201 D16 0.54351 0.00000 0.00000 0.00001 0.00001 0.54352 D17 1.55411 0.00000 0.00000 0.00002 0.00002 1.55413 D18 -0.59207 0.00000 0.00000 0.00002 0.00002 -0.59205 D19 -2.63056 0.00000 0.00000 0.00002 0.00002 -2.63054 D20 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00194 -0.00000 0.00000 -0.00000 -0.00000 0.00194 D25 3.13150 -0.00000 0.00000 0.00000 0.00000 3.13150 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12396 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D30 0.92915 0.00000 0.00000 0.00001 0.00001 0.92916 D31 3.04369 0.00000 0.00000 0.00001 0.00001 3.04370 D32 -1.12534 0.00000 0.00000 0.00001 0.00001 -1.12533 D33 3.05757 0.00000 0.00000 0.00001 0.00001 3.05758 D34 -1.11107 0.00000 0.00000 0.00001 0.00001 -1.11106 D35 1.00308 0.00000 0.00000 0.00001 0.00001 1.00309 D36 -1.13879 -0.00000 0.00000 0.00001 0.00001 -1.13878 D37 0.97575 -0.00000 0.00000 0.00001 0.00001 0.97576 D38 3.08990 0.00000 0.00000 0.00001 0.00001 3.08991 D39 -1.05793 0.00000 0.00000 0.00000 0.00000 -1.05793 D40 1.07178 0.00000 0.00000 0.00000 0.00000 1.07178 D41 3.13584 -0.00000 0.00000 0.00000 0.00000 3.13584 D42 3.11586 0.00000 0.00000 0.00000 0.00000 3.11586 D43 -1.03762 0.00000 0.00000 0.00000 0.00000 -1.03762 D44 1.02644 -0.00000 0.00000 0.00000 0.00000 1.02645 D45 1.00841 -0.00000 0.00000 0.00000 0.00000 1.00841 D46 3.13812 0.00000 0.00000 0.00000 0.00000 3.13812 D47 -1.08101 -0.00000 0.00000 0.00000 0.00000 -1.08100 D48 -0.01089 -0.00000 0.00000 -0.00000 -0.00000 -0.01089 D49 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D50 2.07147 0.00000 0.00000 -0.00000 -0.00000 2.07147 D51 -1.05710 0.00000 0.00000 -0.00000 -0.00000 -1.05710 D52 -2.10969 -0.00000 0.00000 -0.00000 -0.00000 -2.10969 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00833 -0.00000 0.00000 0.00000 0.00000 1.00833 D55 3.10322 -0.00000 0.00000 0.00000 0.00000 3.10322 D56 -1.09004 -0.00000 0.00000 0.00000 0.00000 -1.09004 D57 -1.13136 0.00000 0.00000 0.00000 0.00000 -1.13136 D58 0.96352 0.00000 0.00000 0.00000 0.00000 0.96352 D59 3.05346 0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08729 -0.00000 0.00000 0.00000 0.00000 3.08729 D61 -1.10100 0.00000 0.00000 0.00000 0.00000 -1.10100 D62 0.98893 -0.00000 0.00000 0.00000 0.00000 0.98893 D63 2.36269 -0.00000 0.00000 -0.00001 -0.00001 2.36268 D64 -0.80738 -0.00000 0.00000 -0.00001 -0.00001 -0.80739 D65 -1.76930 -0.00000 0.00000 -0.00001 -0.00001 -1.76931 D66 1.34381 -0.00000 0.00000 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0.00000 0.00000 3.13969 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11695 0.00000 0.00000 0.00000 0.00000 -3.11695 D88 0.01525 0.00000 0.00000 0.00000 0.00000 0.01525 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D94 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D95 -0.00368 0.00000 0.00000 -0.00000 -0.00000 -0.00368 D96 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13291 0.00000 0.00000 -0.00000 -0.00000 -3.13291 D99 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D100 0.00489 0.00000 0.00000 -0.00000 -0.00000 0.00489 D101 -3.12897 0.00000 0.00000 -0.00000 -0.00000 -3.12897 D102 0.01324 0.00000 0.00000 -0.00000 -0.00000 0.01324 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000024 0.000004 NO Predicted change in Energy=-1.072518D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979389 6.699117 2 9 0 -1.993586 10.817057 2.790058 3 9 0 2.391082 9.345649 -0.041698 4 8 0 1.083796 8.428310 4.480285 5 7 0 1.110952 11.214349 5.090829 6 7 0 2.125216 10.941050 5.939607 7 7 0 2.681773 12.650532 4.565859 8 7 0 -0.489283 7.380107 6.492276 9 7 0 3.766233 4.199925 11.972469 10 6 0 3.039711 11.827074 5.584908 11 6 0 1.460306 12.231187 4.281568 12 6 0 -0.109733 10.439015 5.114067 13 6 0 -0.053226 9.196318 4.182439 14 6 0 -1.352498 8.344417 4.379583 15 6 0 -1.369603 7.119273 3.455852 16 6 0 -1.475248 7.895610 5.810156 17 6 0 -2.183636 7.277656 8.054228 18 6 0 -0.864002 7.030441 7.772137 19 6 0 2.981161 4.681982 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110535 6.363066 10.063675 22 6 0 0.820062 5.787237 10.912892 23 6 0 2.016352 5.273841 10.389998 24 6 0 2.265930 5.345778 9.012361 25 6 0 1.325519 5.921014 8.171985 26 6 0 0.071675 9.646019 2.730613 27 6 0 1.188210 9.284998 1.974456 28 6 0 1.302801 9.709728 0.659453 29 6 0 0.338856 10.493384 0.044095 30 6 0 -0.779688 10.860659 0.785681 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997087 11.884013 6.085692 33 1 0 0.802705 12.631589 3.522675 34 1 0 0.898810 7.980882 5.329979 35 1 0 -2.210899 8.979278 4.143883 36 1 0 -2.733830 7.070001 8.960797 37 1 0 -1.020615 6.776511 10.485655 38 1 0 0.630900 5.740014 11.979866 39 1 0 3.190894 4.948740 8.607951 40 1 0 1.514024 5.969849 7.105424 41 1 0 1.960924 8.672309 2.421531 42 1 0 0.461936 10.806432 -0.986569 43 1 0 -1.566283 11.471868 0.357106 44 1 0 -0.941655 11.087914 4.835977 45 1 0 -0.251921 10.115135 6.146431 46 1 0 -0.489819 6.497029 3.635494 47 1 0 -2.264908 6.519236 3.637489 48 1 0 -1.371357 7.427246 2.407449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927237 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795710 0.000000 5 N 5.446905 3.884526 5.610134 2.852282 0.000000 6 N 5.938298 5.186479 6.196128 3.086752 1.350499 7 N 7.632936 5.326732 5.677704 4.515308 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384772 9 N 9.349247 12.699553 13.141907 9.011523 10.178882 10 C 7.218610 5.845118 6.183598 4.073989 2.083184 11 C 6.596198 4.019172 5.280465 3.826633 1.345701 12 C 4.088689 3.015433 5.833647 2.422628 1.446290 13 C 4.036800 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715557 3.808707 5.597531 2.963480 5.059245 16 C 1.737249 4.233736 7.162075 2.932752 4.268476 17 C 1.714649 6.346256 9.526209 4.977267 5.927360 18 C 2.543235 6.358894 8.775636 4.072376 5.347424 19 C 8.188894 11.583014 12.242485 7.976889 9.179140 20 C 3.982879 7.642660 9.472171 4.749097 6.060093 21 C 4.699298 8.734382 10.829240 6.071730 7.053806 22 C 6.073852 9.959725 11.624691 6.958682 7.964582 23 C 6.764698 10.225749 11.204478 6.763509 8.011903 24 C 6.297186 9.316406 9.899020 5.607063 7.152098 25 C 4.981851 7.997052 8.962596 4.469185 6.128536 26 C 5.267916 2.374904 3.627062 2.359779 3.018340 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035932 4.683779 29 C 7.843983 3.617370 2.352932 4.949671 5.156108 30 C 6.931673 2.343710 3.610207 4.799895 4.715285 31 C 5.611304 1.354449 4.068829 3.688062 3.682867 32 H 8.006221 6.920099 6.824035 4.796507 3.125377 33 H 6.777307 3.412989 5.101480 4.320136 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249232 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257163 10.606046 6.041049 6.850885 37 H 4.423488 8.746136 11.360692 6.574303 7.303570 38 H 6.770154 10.822055 12.673470 7.979710 8.812356 39 H 7.122450 9.755196 9.735960 5.795247 7.480251 40 H 4.926378 7.377068 7.952774 3.622221 5.632570 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994052 6.125552 43 H 7.374025 2.555508 4.510054 5.769469 5.444450 44 H 4.150909 2.316400 6.159086 3.361913 2.072228 45 H 3.497173 3.845950 6.772778 2.721316 2.044502 46 H 4.208566 4.651744 5.471377 2.630548 5.189757 47 H 3.463582 4.388965 6.572920 3.945718 5.962609 48 H 4.611342 3.467619 4.882064 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452120 6.445468 0.000000 9 N 9.194082 11.289229 7.632528 0.000000 10 C 1.321798 1.358184 5.749142 9.975078 0.000000 11 C 2.203554 1.322366 5.676364 11.356427 2.087228 12 C 2.434862 3.603310 3.376454 10.049231 3.473816 13 C 3.298082 4.422536 2.970542 10.011832 4.295818 14 C 4.612015 5.903615 2.477601 10.051375 5.733516 15 C 5.743587 6.945544 3.172203 10.364949 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038070 8.044173 2.306734 7.760540 7.353781 18 C 5.252281 7.378222 1.378668 6.862484 6.559774 19 C 8.260731 10.412963 6.486681 1.163207 9.126258 20 C 5.642884 7.882520 2.462903 5.393134 6.868959 21 C 6.554728 8.806543 3.732654 4.832391 7.735553 22 C 7.280026 9.531821 4.877854 3.510297 8.354273 23 C 7.206601 9.422259 5.089872 2.592218 8.190300 24 C 6.385036 8.561760 4.252119 3.510859 7.372473 25 C 5.551918 7.754353 2.871216 4.833520 6.671804 26 C 4.023902 4.382674 4.427092 11.345555 4.659747 27 C 4.398058 4.502545 5.182016 11.509320 4.788065 28 C 5.483844 5.080344 6.531503 12.822276 5.635611 29 C 6.176451 5.530722 7.208145 13.915483 6.306659 30 C 5.916746 5.429097 6.690576 13.790396 6.209214 31 C 4.909435 4.874145 5.366030 12.572105 5.435009 32 H 2.101052 2.151162 6.370087 9.682596 1.081941 33 H 3.232416 2.149299 6.169751 12.299369 3.147101 34 H 3.261644 5.056527 1.907529 8.163359 4.409268 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908180 8.932333 3.350784 7.717404 8.207323 37 H 6.921430 9.124461 4.073539 5.635896 8.124762 38 H 8.109777 10.340640 5.835954 3.493171 9.151511 39 H 6.645563 8.712939 4.891965 3.494528 7.514860 40 H 5.142522 7.241861 2.525473 5.647407 6.240735 41 H 4.189396 4.576464 4.923847 10.699616 4.596006 42 H 7.124362 6.257622 8.281162 14.916467 7.132387 43 H 6.713662 6.094983 7.452701 14.704882 6.976479 44 H 3.262708 3.955245 4.086050 10.978985 4.118073 45 H 2.525014 4.187243 2.767007 9.223773 3.752451 46 H 5.647714 6.984996 2.990156 9.638248 6.683350 47 H 6.642693 7.932484 3.470410 10.546362 7.752713 48 H 6.086788 6.954805 4.179245 11.326961 6.993730 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392792 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901006 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969525 2.522588 1.504339 2.481252 17 C 7.214482 4.789552 4.817745 3.915583 4.672559 18 C 6.680886 4.387782 4.270166 3.670775 4.346705 19 C 10.393949 8.972061 8.928115 8.919971 9.263382 20 C 7.399993 5.369001 5.282846 4.933550 5.478300 21 C 8.386605 6.411862 6.528364 6.146310 6.769079 22 C 9.268703 7.491991 7.594963 7.344611 7.885201 23 C 9.275062 7.683405 7.629074 7.543387 7.934274 24 C 8.392752 6.839702 6.597976 6.599052 6.872931 25 C 7.414297 5.641201 5.342755 5.237076 5.562501 26 C 3.319165 2.518453 1.525002 2.538019 2.997950 27 C 3.751911 3.587975 2.534604 3.622778 3.664329 28 C 4.416139 4.729767 3.809702 4.770121 4.655325 29 C 4.715272 5.090069 4.354538 5.125933 5.093481 30 C 4.372316 4.400176 3.851719 4.424445 4.634197 31 C 3.676386 3.114031 2.564716 3.127938 3.614974 32 H 3.132195 4.460723 5.220260 6.637591 7.643309 33 H 1.081055 2.858750 3.601248 4.874324 5.925286 34 H 4.413563 2.665744 1.923670 2.470586 3.066010 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131655 5.747476 5.877038 4.951741 5.671681 37 H 8.625495 6.564876 6.820693 6.312891 7.046802 38 H 10.103813 8.352745 8.556514 8.275330 8.863588 39 H 8.645609 7.296881 6.939120 7.074753 7.214809 40 H 6.868872 5.155146 4.627118 4.613646 4.791227 41 H 4.046724 3.828657 2.726203 3.862673 3.817611 42 H 5.547967 6.138368 5.438428 6.176510 6.056796 43 H 5.013802 5.081043 4.701132 5.099703 5.346587 44 H 2.717326 1.091099 2.189647 2.811381 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178950 46 H 6.091057 4.227280 2.788534 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882899 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597312 2.535712 1.469441 4.229928 0.000000 21 C 4.722664 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452352 2.424894 23 C 6.327708 5.206822 4.270279 1.429011 2.800917 24 C 5.545463 4.944573 3.764667 2.452433 2.425319 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290604 6.763101 27 C 4.872063 7.236187 6.550397 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745428 29 C 6.579276 8.992559 8.553448 12.907455 9.546681 30 C 5.875430 8.224400 7.967951 12.731051 9.097488 31 C 4.534315 6.862764 6.616149 11.491817 7.770045 32 H 6.777148 7.955815 7.073291 8.927411 7.172795 33 H 5.731591 7.623503 7.225558 11.306802 8.092715 34 H 2.423632 4.173432 3.158319 7.100100 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829013 2.741459 2.729870 4.583061 2.163391 38 H 6.866424 5.069180 4.648109 2.675454 3.408064 39 H 6.187453 5.883539 4.634031 2.675956 3.408612 40 H 3.784444 4.035254 2.687819 4.592467 2.152602 41 H 4.888079 7.130898 6.269364 9.753095 6.897771 42 H 7.643366 10.059191 9.629701 13.924449 10.616715 43 H 6.521784 8.787391 8.671918 13.627368 9.876296 44 H 3.380022 5.139817 5.009007 9.885450 6.130856 45 H 2.556540 3.927149 3.540183 8.132904 4.485790 46 H 2.766994 4.796208 4.187644 8.573817 5.083993 47 H 2.690436 4.482119 4.395359 9.435812 5.582033 48 H 3.436360 5.706863 5.403216 10.241550 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036466 9.077443 9.031273 7.922574 6.712400 27 C 8.698269 9.605493 9.359303 8.137016 7.052985 28 C 10.081520 10.988720 10.717731 9.473264 8.413858 29 C 10.846818 11.853696 11.708772 10.518615 9.377775 30 C 10.332341 11.439371 11.457456 10.361851 9.131784 31 C 8.978974 10.110002 10.189889 9.146958 7.885060 32 H 7.948444 8.400358 8.132942 7.369587 6.859100 33 H 9.105661 10.072773 10.137530 9.239086 8.180540 34 H 5.103331 5.998933 5.846432 4.729982 3.535836 35 H 6.804413 8.074362 8.403206 7.546283 6.171291 36 H 2.932196 4.252799 5.275702 5.288970 4.291936 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875421 3.411257 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247782 9.040376 8.663090 7.389037 6.406331 42 H 11.923888 12.919664 12.745668 11.534805 10.415958 43 H 11.065105 12.224332 12.325167 11.275117 10.012334 44 H 7.095335 8.254072 8.567403 7.791207 6.554836 45 H 5.426123 6.526790 6.825764 6.107363 4.917503 46 H 6.440754 7.428332 7.307559 6.150628 4.920060 47 H 6.779496 7.936267 8.091760 7.127043 5.814695 48 H 7.831982 8.935015 8.935033 7.822226 6.540011 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627969 5.616666 6.436674 7.198430 7.207978 33 H 3.174176 3.707461 4.121336 4.109451 3.623713 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600774 10.033371 9.220645 37 H 8.340735 9.143956 10.514574 11.166445 10.527479 38 H 10.055760 10.629475 12.015067 12.850776 12.390341 39 H 8.144756 8.174174 9.455713 10.593244 10.578479 40 H 5.893519 6.117450 7.455323 8.467925 8.313861 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996891 4.937644 4.995529 4.059899 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324187 3.653436 4.731991 5.436516 5.219839 47 H 4.007345 4.726430 5.637063 5.957006 5.402466 48 H 2.666408 3.192195 3.926365 4.232196 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472040 0.000000 33 H 3.117172 4.163172 0.000000 34 H 4.434974 5.040324 4.990457 0.000000 35 H 2.835357 7.123707 4.775676 3.474753 0.000000 36 H 7.860921 8.760490 8.544678 5.216188 5.207827 37 H 9.150392 8.403784 9.278444 5.631670 6.818140 38 H 11.044741 9.155393 10.910884 7.022412 8.942667 39 H 9.441241 7.423594 9.517859 5.019226 8.084090 40 H 7.126872 6.494829 7.597423 2.752262 5.630492 41 H 3.369651 5.280822 4.269647 3.172574 4.523807 42 H 3.390748 7.979684 4.876536 6.933496 6.066636 43 H 2.136503 7.996102 4.120423 6.556915 4.579106 44 H 2.813042 5.156232 2.674039 3.644859 2.556623 45 H 4.109389 4.602900 3.785350 2.558478 3.022907 46 H 4.246923 7.426668 6.270260 2.646013 3.063027 47 H 4.426128 8.601576 6.839904 3.874279 2.512201 48 H 3.062288 7.887487 5.749388 3.741838 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312235 0.000000 38 H 4.712224 2.456521 0.000000 39 H 6.302904 4.960175 4.306913 0.000000 40 H 4.764137 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804188 10.086084 7.324587 5.426035 42 H 11.096122 12.249496 13.922125 11.567825 9.485767 43 H 9.734635 11.177283 13.144212 11.543759 9.235816 44 H 6.030726 7.107270 9.061353 8.306335 6.113537 45 H 4.832532 5.528668 7.345068 6.678599 4.606693 46 H 5.807128 6.876378 8.453262 6.377317 4.041499 47 H 5.372228 6.965043 8.864996 7.545709 5.158364 48 H 6.703009 8.111959 9.924059 8.087233 5.702665 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538488 0.000000 45 H 4.566542 7.201887 6.089709 1.771813 0.000000 46 H 3.494523 6.390638 6.054389 4.766711 4.410452 47 H 4.896114 6.870054 5.981434 4.905118 4.824665 48 H 3.557314 5.128277 4.538819 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693221759 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000019 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 3.33D-15 for 1332. 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 3.22D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3137 1508. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000034 0.000000713 0.000000317 2 9 0.000000352 0.000001087 0.000000667 3 9 -0.000000422 0.000000340 -0.000000118 4 8 -0.000000141 -0.000000066 -0.000000022 5 7 0.000000765 -0.000000130 0.000000480 6 7 0.000000641 -0.000000570 0.000000074 7 7 0.000001125 -0.000000445 0.000000409 8 7 -0.000000149 0.000000042 -0.000000060 9 7 -0.000000369 -0.000002077 -0.000001104 10 6 0.000000939 -0.000000785 0.000000284 11 6 0.000000797 -0.000000260 0.000000407 12 6 0.000000523 0.000000262 0.000000387 13 6 0.000000005 0.000000286 0.000000161 14 6 -0.000000166 0.000000653 0.000000154 15 6 -0.000000667 0.000000825 -0.000000043 16 6 -0.000000216 0.000000475 0.000000142 17 6 -0.000000026 0.000000260 0.000000104 18 6 -0.000000118 -0.000000046 -0.000000147 19 6 -0.000000536 -0.000001608 -0.000001111 20 6 -0.000000196 -0.000000477 -0.000000384 21 6 -0.000000028 -0.000000678 -0.000000248 22 6 -0.000000059 -0.000001083 -0.000000517 23 6 -0.000000234 -0.000001333 -0.000000747 24 6 -0.000000439 -0.000001144 -0.000000654 25 6 -0.000000385 -0.000000717 -0.000000550 26 6 -0.000000028 0.000000538 0.000000177 27 6 -0.000000221 0.000000344 0.000000039 28 6 -0.000000264 0.000000551 0.000000059 29 6 -0.000000102 0.000000895 0.000000326 30 6 0.000000063 0.000001098 0.000000565 31 6 0.000000113 0.000000904 0.000000463 32 1 0.000001032 -0.000001123 0.000000132 33 1 0.000000925 0.000000208 0.000000623 34 1 -0.000000164 -0.000000108 -0.000000192 35 1 -0.000000019 0.000000933 0.000000390 36 1 -0.000000013 0.000000275 0.000000124 37 1 0.000000112 -0.000000488 -0.000000122 38 1 0.000000001 -0.000001184 -0.000000525 39 1 -0.000000627 -0.000001300 -0.000000953 40 1 -0.000000494 -0.000000601 -0.000000564 41 1 -0.000000341 0.000000061 -0.000000174 42 1 -0.000000148 0.000001052 0.000000359 43 1 0.000000206 0.000001391 0.000000718 44 1 0.000000642 0.000000450 0.000000614 45 1 0.000000525 0.000000035 0.000000302 46 1 -0.000000779 0.000000534 -0.000000235 47 1 -0.000000772 0.000001033 -0.000000024 48 1 -0.000000678 0.000000976 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000034 Search for a local minimum. Step number 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= 6.82D-12 DEPred=-1.07D-11 R=-6.36D-01 Trust test=-6.36D-01 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-2.33089475D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 -0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 0.00000 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0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-1.015399D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965473 7.979386 6.699118 2 9 0 -1.993587 10.817062 2.790058 3 9 0 2.391072 9.345639 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110959 11.214344 5.090830 6 7 0 2.125212 10.941048 5.939623 7 7 0 2.681800 12.650505 4.565857 8 7 0 -0.489284 7.380114 6.492279 9 7 0 3.766240 4.199939 11.972470 10 6 0 3.039719 11.827058 5.584922 11 6 0 1.460333 12.231167 4.281558 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277651 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981167 4.681994 11.262305 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110551 6.363032 10.063671 22 6 0 0.820047 5.787207 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265950 5.345821 9.012366 25 6 0 1.325537 5.921053 8.171990 26 6 0 0.071671 9.646019 2.730611 27 6 0 1.188203 9.284994 1.974452 28 6 0 1.302793 9.709722 0.659448 29 6 0 0.338849 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883996 6.085717 33 1 0 0.802744 12.631564 3.522651 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979286 4.143888 36 1 0 -2.733834 7.069993 8.960795 37 1 0 -1.020647 6.776446 10.485649 38 1 0 0.630872 5.739956 11.979858 39 1 0 3.190928 4.948813 8.607959 40 1 0 1.514054 5.969914 7.105433 41 1 0 1.960917 8.672304 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566287 11.471869 0.357104 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489829 6.497034 3.635493 47 1 0 -2.264918 6.519244 3.637494 48 1 0 -1.371370 7.427251 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927242 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795711 0.000000 5 N 5.446912 3.884533 5.610138 2.852276 0.000000 6 N 5.938295 5.186486 6.196150 3.086756 1.350499 7 N 7.632945 5.326745 5.677700 4.515292 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349247 12.699552 13.141906 9.011521 10.178869 10 C 7.218611 5.845128 6.183615 4.073984 2.083184 11 C 6.596211 4.019183 5.280449 3.826615 1.345701 12 C 4.088699 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008576 5.879165 2.439818 3.848501 15 C 3.715551 3.808705 5.597530 2.963482 5.059244 16 C 1.737249 4.233738 7.162075 2.932752 4.268475 17 C 1.714649 6.346261 9.526209 4.977269 5.927365 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242484 7.976887 9.179127 20 C 3.982879 7.642662 9.472171 4.749097 6.060089 21 C 4.699297 8.734394 10.829250 6.071741 7.053826 22 C 6.073851 9.959736 11.624699 6.958691 7.964597 23 C 6.764699 10.225749 11.204477 6.763508 8.011893 24 C 6.297188 9.316397 9.899009 5.607050 7.152064 25 C 4.981853 7.997042 8.962585 4.469170 6.128501 26 C 5.267918 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611307 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920110 6.824063 4.796505 3.125377 33 H 6.777327 3.413001 5.101442 4.320113 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746160 11.360710 6.574324 7.303613 38 H 6.770153 10.822071 12.673485 7.979725 8.812385 39 H 7.122453 9.755179 9.735940 5.795225 7.480198 40 H 4.926382 7.377049 7.952751 3.622189 5.632509 41 H 6.561040 4.513746 2.589579 2.251080 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150927 2.316398 6.159082 3.361913 2.072229 45 H 3.497180 3.845946 6.772779 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463572 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452109 6.445456 0.000000 9 N 9.194061 11.289198 7.632529 0.000000 10 C 1.321798 1.358184 5.749128 9.975046 0.000000 11 C 2.203554 1.322366 5.676356 11.356406 2.087228 12 C 2.434862 3.603310 3.376454 10.049230 3.473816 13 C 3.298086 4.422531 2.970542 10.011832 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733514 15 C 5.743590 6.945539 3.172206 10.364954 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038065 8.044177 2.306733 7.760541 7.353777 18 C 5.252272 7.378216 1.378668 6.862484 6.559763 19 C 8.260712 10.412934 6.486681 1.163207 9.126228 20 C 5.642871 7.882507 2.462903 5.393135 6.868943 21 C 6.554742 8.806560 3.732658 4.832391 7.735565 22 C 7.280034 9.531830 4.877856 3.510297 8.354278 23 C 7.206583 9.422234 5.089873 2.592218 8.190274 24 C 6.384992 8.561704 4.252117 3.510859 7.372416 25 C 5.551873 7.754300 2.871213 4.833520 6.671749 26 C 4.023915 4.382675 4.427092 11.345554 4.659757 27 C 4.398076 4.502541 5.182016 11.509318 4.788078 28 C 5.483865 5.080343 6.531503 12.822275 5.635629 29 C 6.176470 5.530729 7.208145 13.915481 6.306679 30 C 5.916761 5.429109 6.690577 13.790395 6.209232 31 C 4.909447 4.874154 5.366030 12.572104 5.435022 32 H 2.101052 2.151162 6.370071 9.682555 1.081941 33 H 3.232416 2.149299 6.169745 12.299351 3.147101 34 H 3.261639 5.056509 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908175 8.932340 3.350784 7.717407 8.207320 37 H 6.921466 9.124507 4.073545 5.635895 8.124800 38 H 8.109800 10.340668 5.835957 3.493170 9.151533 39 H 6.645499 8.712856 4.891962 3.494528 7.514777 40 H 5.142450 7.241779 2.525468 5.647407 6.240652 41 H 4.189414 4.576451 4.923846 10.699614 4.596015 42 H 7.124382 6.257630 8.281162 14.916466 7.132408 43 H 6.713676 6.094999 7.452702 14.704881 6.976498 44 H 3.262706 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752448 46 H 5.647718 6.984985 2.990160 9.638254 6.683348 47 H 6.642694 7.932479 3.470413 10.546367 7.752711 48 H 6.086796 6.954802 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900999 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789562 4.817748 3.915583 4.672554 18 C 6.680886 4.387788 4.270168 3.670775 4.346705 19 C 10.393930 8.972060 8.928114 8.919972 9.263386 20 C 7.399987 5.369005 5.282848 4.933551 5.478301 21 C 8.386627 6.411886 6.528377 6.146314 6.769076 22 C 9.268717 7.492009 7.594973 7.344614 7.885200 23 C 9.275047 7.683406 7.629075 7.543388 7.934278 24 C 8.392708 6.839685 6.597965 6.599050 6.872939 25 C 7.414255 5.641182 5.342743 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751897 3.587976 2.534604 3.622778 3.664327 28 C 4.416128 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874321 5.925275 34 H 4.413546 2.665743 1.923669 2.470586 3.066013 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747486 5.877041 4.951741 5.671676 37 H 8.625543 6.564917 6.820716 6.312899 7.046796 38 H 10.103844 8.352774 8.556531 8.275335 8.863584 39 H 8.645542 7.296851 6.939101 7.074749 7.214821 40 H 6.868802 5.155108 4.627092 4.613641 4.791242 41 H 4.046704 3.828658 2.726203 3.862672 3.817610 42 H 5.547964 6.138367 5.438428 6.176510 6.056794 43 H 5.013810 5.081043 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732847 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403227 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764667 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519816 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907454 9.546682 30 C 5.875430 8.224403 7.967953 12.731051 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955806 7.073276 8.927373 7.172773 33 H 5.731593 7.623520 7.225563 11.306787 8.092714 34 H 2.423631 4.173432 3.158320 7.100099 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940728 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888079 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924448 10.616715 43 H 6.521785 8.787394 8.671920 13.627367 9.876298 44 H 3.380031 5.139834 5.009018 9.885453 6.130865 45 H 2.556541 3.927158 3.540190 8.132907 4.485797 46 H 2.766994 4.796204 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435816 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036478 9.077453 9.031274 7.922564 6.712389 27 C 8.698280 9.605502 9.359302 8.137005 7.052973 28 C 10.081531 10.988730 10.717731 9.473254 8.413846 29 C 10.846829 11.853706 11.708772 10.518604 9.377764 30 C 10.332353 11.439381 11.457456 10.361841 9.131774 31 C 8.978987 10.110012 10.189889 9.146949 7.885050 32 H 7.948451 8.400358 8.132908 7.369522 6.859039 33 H 9.105687 10.072791 10.137519 9.239047 8.180503 34 H 5.103341 5.998941 5.846432 4.729971 3.535822 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932191 4.252797 5.275705 5.288976 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663089 7.389025 6.406318 42 H 11.923899 12.919674 12.745668 11.534795 10.415948 43 H 11.065117 12.224342 12.325168 11.275108 10.012324 44 H 7.095362 8.254095 8.567408 7.791194 6.554823 45 H 5.426150 6.526812 6.825768 6.107349 4.917486 46 H 6.440751 7.428331 7.307564 6.150640 4.920072 47 H 6.779487 7.936261 8.091763 7.127056 5.814710 48 H 7.831980 8.935015 8.935037 7.822234 6.540018 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627983 5.616685 6.436699 7.198456 7.208000 33 H 3.174157 3.707429 4.121303 4.109429 3.623703 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220647 37 H 8.340757 9.143976 10.514595 11.166466 10.527501 38 H 10.055775 10.629490 12.015082 12.850792 12.390357 39 H 8.144737 8.174153 9.455693 10.593225 10.578460 40 H 5.893495 6.117425 7.455301 8.467904 8.313841 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995525 4.059895 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653433 4.731987 5.436512 5.219836 47 H 4.007344 4.726429 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163173 0.000000 34 H 4.434974 5.040314 4.990437 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760481 8.544698 5.216189 5.207826 37 H 9.150414 8.403818 9.278497 5.631688 6.818149 38 H 11.044757 9.155411 10.910919 7.022425 8.942672 39 H 9.441223 7.423501 9.517796 5.019208 8.084084 40 H 7.126851 6.494740 7.597359 2.752231 5.630486 41 H 3.369651 5.280838 4.269611 3.172575 4.523807 42 H 3.390748 7.979712 4.876514 6.933496 6.066637 43 H 2.136503 7.996124 4.120423 6.556915 4.579108 44 H 2.813039 5.156231 2.674049 3.644859 2.556626 45 H 4.109387 4.602896 3.785355 2.558479 3.022901 46 H 4.246920 7.426668 6.270242 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749375 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312220 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302913 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804207 10.086098 7.324565 5.426009 42 H 11.096124 12.249516 13.922141 11.567806 9.485746 43 H 9.734638 11.177305 13.144229 11.543741 9.235797 44 H 6.030744 7.107316 9.061385 8.306309 6.113506 45 H 4.832543 5.528713 7.345100 6.678572 4.606656 46 H 5.807123 6.876371 8.453258 6.377333 4.041520 47 H 5.372219 6.965026 8.864983 7.545729 5.158391 48 H 6.703003 8.111956 9.924057 8.087244 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494520 6.390634 6.054386 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824662 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1694992156 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.55D-15 for 2260. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2144 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2260. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2423 1733. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000023 0.000000699 0.000000310 2 9 0.000000270 0.000001112 0.000000676 3 9 -0.000000470 0.000000361 -0.000000096 4 8 -0.000000136 -0.000000025 -0.000000202 5 7 0.000000553 -0.000000134 0.000000154 6 7 0.000000941 -0.000000666 0.000000439 7 7 0.000000842 -0.000000663 0.000000436 8 7 -0.000000175 0.000000059 -0.000000143 9 7 -0.000000409 -0.000002058 -0.000001135 10 6 0.000000944 -0.000000673 0.000000078 11 6 0.000001148 0.000000149 0.000000524 12 6 0.000000404 0.000000041 0.000000352 13 6 0.000000060 0.000000331 0.000000173 14 6 -0.000000187 0.000000645 0.000000204 15 6 -0.000000609 0.000000803 -0.000000009 16 6 -0.000000160 0.000000464 0.000000035 17 6 -0.000000050 0.000000288 0.000000069 18 6 -0.000000203 -0.000000076 0.000000029 19 6 -0.000000421 -0.000001679 -0.000001025 20 6 -0.000000180 -0.000000482 -0.000000278 21 6 -0.000000036 -0.000000634 -0.000000325 22 6 -0.000000024 -0.000001069 -0.000000558 23 6 -0.000000318 -0.000001299 -0.000000697 24 6 -0.000000477 -0.000001147 -0.000000738 25 6 -0.000000370 -0.000000768 -0.000000547 26 6 -0.000000009 0.000000527 0.000000280 27 6 -0.000000169 0.000000340 -0.000000018 28 6 -0.000000250 0.000000533 0.000000083 29 6 -0.000000110 0.000000910 0.000000350 30 6 0.000000120 0.000001089 0.000000477 31 6 0.000000112 0.000000935 0.000000451 32 1 0.000000974 -0.000001148 0.000000105 33 1 0.000000901 0.000000159 0.000000670 34 1 -0.000000174 -0.000000163 -0.000000120 35 1 -0.000000044 0.000000933 0.000000385 36 1 0.000000057 0.000000265 0.000000129 37 1 0.000000127 -0.000000433 -0.000000136 38 1 0.000000024 -0.000001157 -0.000000511 39 1 -0.000000633 -0.000001341 -0.000000949 40 1 -0.000000533 -0.000000611 -0.000000602 41 1 -0.000000316 0.000000048 -0.000000165 42 1 -0.000000147 0.000001039 0.000000383 43 1 0.000000200 0.000001382 0.000000737 44 1 0.000000634 0.000000485 0.000000555 45 1 0.000000532 0.000000058 0.000000402 46 1 -0.000000792 0.000000538 -0.000000243 47 1 -0.000000788 0.000001033 -0.000000016 48 1 -0.000000677 0.000001003 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000044 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= 1.55D-11 DEPred=-1.02D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-3.34373785D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 -0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 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 0.000163 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.385255D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965469 7.979391 6.699118 2 9 0 -1.993586 10.817056 2.790058 3 9 0 2.391085 9.345650 -0.041697 4 8 0 1.083797 8.428310 4.480286 5 7 0 1.110950 11.214351 5.090828 6 7 0 2.125217 10.941053 5.939604 7 7 0 2.681767 12.650538 4.565857 8 7 0 -0.489283 7.380105 6.492276 9 7 0 3.766230 4.199920 11.972469 10 6 0 3.039709 11.827079 5.584904 11 6 0 1.460301 12.231191 4.281569 12 6 0 -0.109733 10.439014 5.114067 13 6 0 -0.053225 9.196318 4.182439 14 6 0 -1.352497 8.344416 4.379583 15 6 0 -1.369601 7.119271 3.455852 16 6 0 -1.475247 7.895609 5.810156 17 6 0 -2.183635 7.277658 8.054229 18 6 0 -0.864002 7.030441 7.772138 19 6 0 2.981159 4.681979 11.262304 20 6 0 0.123673 6.433769 8.681939 21 6 0 -0.110532 6.363070 10.063676 22 6 0 0.820064 5.787241 10.912892 23 6 0 2.016351 5.273838 10.389998 24 6 0 2.265926 5.345770 9.012360 25 6 0 1.325516 5.921006 8.171984 26 6 0 0.071676 9.646019 2.730613 27 6 0 1.188212 9.284998 1.974457 28 6 0 1.302803 9.709729 0.659454 29 6 0 0.338858 10.493385 0.044096 30 6 0 -0.779687 10.860659 0.785681 31 6 0 -0.892152 10.436132 2.099934 32 1 0 3.997086 11.884020 6.085687 33 1 0 0.802697 12.631592 3.522677 34 1 0 0.898810 7.980881 5.329979 35 1 0 -2.210898 8.979276 4.143882 36 1 0 -2.733829 7.070004 8.960798 37 1 0 -1.020610 6.776521 10.485657 38 1 0 0.630905 5.740023 11.979868 39 1 0 3.190888 4.948727 8.607949 40 1 0 1.514018 5.969838 7.105422 41 1 0 1.960926 8.672310 2.421532 42 1 0 0.461938 10.806432 -0.986568 43 1 0 -1.566282 11.471867 0.357106 44 1 0 -0.941656 11.087912 4.835978 45 1 0 -0.251920 10.115134 6.146432 46 1 0 -0.489817 6.497028 3.635495 47 1 0 -2.264906 6.519235 3.637489 48 1 0 -1.371355 7.427244 2.407450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927235 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795710 0.000000 5 N 5.446903 3.884525 5.610133 2.852284 0.000000 6 N 5.938298 5.186478 6.196124 3.086753 1.350499 7 N 7.632934 5.326729 5.677704 4.515311 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384774 9 N 9.349246 12.699553 13.141907 9.011522 10.178886 10 C 7.218610 5.845115 6.183594 4.073991 2.083184 11 C 6.596195 4.019169 5.280466 3.826637 1.345701 12 C 4.088687 3.015433 5.833647 2.422628 1.446290 13 C 4.036799 2.886264 4.882650 1.404054 2.500587 14 C 2.848713 3.008577 5.879165 2.439818 3.848502 15 C 3.715559 3.808707 5.597532 2.963479 5.059245 16 C 1.737249 4.233736 7.162075 2.932752 4.268477 17 C 1.714649 6.346255 9.526209 4.977267 5.927359 18 C 2.543235 6.358894 8.775636 4.072376 5.347425 19 C 8.188894 11.583014 12.242485 7.976889 9.179144 20 C 3.982879 7.642660 9.472171 4.749097 6.060095 21 C 4.699298 8.734380 10.829239 6.071728 7.053804 22 C 6.073852 9.959724 11.624689 6.958680 7.964582 23 C 6.764698 10.225749 11.204478 6.763509 8.011906 24 C 6.297185 9.316408 9.899022 5.607065 7.152106 25 C 4.981850 7.997053 8.962598 4.469187 6.128544 26 C 5.267915 2.374904 3.627062 2.359779 3.018339 27 C 6.424959 3.624395 2.348501 2.650282 3.666080 28 C 7.595377 4.078214 1.344813 4.035932 4.683778 29 C 7.843982 3.617370 2.352932 4.949672 5.156106 30 C 6.931672 2.343710 3.610207 4.799895 4.715283 31 C 5.611303 1.354449 4.068829 3.688062 3.682865 32 H 8.006222 6.920096 6.824030 4.796508 3.125377 33 H 6.777302 3.412986 5.101485 4.320140 2.136046 34 H 4.099658 4.781322 5.739719 0.977953 3.249234 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448641 7.257162 10.606047 6.041048 6.850884 37 H 4.423488 8.746133 11.360689 6.574300 7.303565 38 H 6.770154 10.822053 12.673468 7.979708 8.812354 39 H 7.122450 9.755199 9.735964 5.795251 7.480262 40 H 4.926377 7.377071 7.952777 3.622226 5.632581 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994052 6.125550 43 H 7.374024 2.555508 4.510054 5.769469 5.444448 44 H 4.150905 2.316400 6.159087 3.361913 2.072228 45 H 3.497171 3.845951 6.772777 2.721315 2.044503 46 H 4.208568 4.651744 5.471378 2.630548 5.189757 47 H 3.463584 4.388966 6.572920 3.945718 5.962609 48 H 4.611343 3.467620 4.882064 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452124 6.445472 0.000000 9 N 9.194088 11.289238 7.632528 0.000000 10 C 1.321798 1.358184 5.749146 9.975087 0.000000 11 C 2.203554 1.322365 5.676367 11.356433 2.087228 12 C 2.434863 3.603310 3.376454 10.049232 3.473816 13 C 3.298081 4.422536 2.970542 10.011832 4.295818 14 C 4.612015 5.903615 2.477601 10.051375 5.733517 15 C 5.743587 6.945545 3.172202 10.364947 6.792520 16 C 4.717502 6.437266 1.305051 8.894116 5.990995 17 C 6.038072 8.044173 2.306734 7.760539 7.353783 18 C 5.252284 7.378224 1.378668 6.862483 6.559777 19 C 8.260737 10.412971 6.486680 1.163207 9.126267 20 C 5.642888 7.882524 2.462903 5.393134 6.868965 21 C 6.554729 8.806543 3.732654 4.832391 7.735555 22 C 7.280028 9.531822 4.877853 3.510297 8.354276 23 C 7.206607 9.422266 5.089872 2.592218 8.190309 24 C 6.385047 8.561772 4.252119 3.510859 7.372487 25 C 5.551928 7.754364 2.871216 4.833519 6.671816 26 C 4.023899 4.382674 4.427093 11.345555 4.659745 27 C 4.398055 4.502546 5.182017 11.509320 4.788063 28 C 5.483841 5.080343 6.531503 12.822276 5.635608 29 C 6.176447 5.530719 7.208145 13.915483 6.306655 30 C 5.916743 5.429093 6.690576 13.790396 6.209210 31 C 4.909433 4.874143 5.366030 12.572105 5.435005 32 H 2.101052 2.151162 6.370092 9.682608 1.081941 33 H 3.232417 2.149299 6.169753 12.299374 3.147101 34 H 3.261646 5.056531 1.907530 8.163359 4.409271 35 H 5.086755 6.131427 3.322087 10.947835 6.144542 36 H 6.908181 8.932332 3.350784 7.717403 8.207324 37 H 6.921427 9.124456 4.073538 5.635896 8.124759 38 H 8.109776 10.340639 5.835953 3.493170 9.151511 39 H 6.645577 8.712956 4.891966 3.494528 7.514877 40 H 5.142536 7.241877 2.525474 5.647407 6.240752 41 H 4.189393 4.576466 4.923847 10.699616 4.596005 42 H 7.124358 6.257618 8.281162 14.916467 7.132382 43 H 6.713659 6.094979 7.452701 14.704882 6.976475 44 H 3.262709 3.955245 4.086049 10.978985 4.118073 45 H 2.525015 4.187244 2.767007 9.223773 3.752451 46 H 5.647714 6.984998 2.990155 9.638245 6.683352 47 H 6.642694 7.932485 3.470410 10.546360 7.752714 48 H 6.086787 6.954805 4.179244 11.326958 6.993729 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392793 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901006 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969525 2.522588 1.504339 2.481252 17 C 7.214481 4.789550 4.817744 3.915583 4.672559 18 C 6.680887 4.387782 4.270166 3.670775 4.346705 19 C 10.393954 8.972061 8.928115 8.919970 9.263380 20 C 7.399996 5.369001 5.282846 4.933550 5.478300 21 C 8.386604 6.411859 6.528362 6.146309 6.769079 22 C 9.268703 7.491988 7.594961 7.344610 7.885201 23 C 9.275067 7.683406 7.629075 7.543386 7.934272 24 C 8.392761 6.839706 6.597978 6.599052 6.872928 25 C 7.414306 5.641204 5.342757 5.237077 5.562499 26 C 3.319165 2.518453 1.525002 2.538019 2.997950 27 C 3.751913 3.587975 2.534604 3.622779 3.664329 28 C 4.416140 4.729767 3.809702 4.770121 4.655325 29 C 4.715271 5.090069 4.354538 5.125933 5.093481 30 C 4.372314 4.400176 3.851719 4.424445 4.634198 31 C 3.676385 3.114031 2.564716 3.127938 3.614974 32 H 3.132195 4.460723 5.220260 6.637592 7.643310 33 H 1.081055 2.858750 3.601250 4.874324 5.925287 34 H 4.413567 2.665745 1.923670 2.470586 3.066009 35 H 4.906283 2.736236 2.168904 1.093369 2.154248 36 H 8.131653 5.747474 5.877037 4.951741 5.671682 37 H 8.625489 6.564871 6.820689 6.312890 7.046803 38 H 10.103810 8.352741 8.556512 8.275330 8.863588 39 H 8.645622 7.296887 6.939123 7.074753 7.214806 40 H 6.868885 5.155153 4.627122 4.613646 4.791223 41 H 4.046727 3.828657 2.726203 3.862673 3.817611 42 H 5.547966 6.138367 5.438428 6.176510 6.056797 43 H 5.013799 5.081043 4.701132 5.099703 5.346588 44 H 2.717325 1.091099 2.189646 2.811380 4.223505 45 H 3.299563 1.091280 2.177377 2.732850 4.178950 46 H 6.091059 4.227279 2.788534 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882899 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433011 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722663 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452351 2.424894 23 C 6.327708 5.206821 4.270278 1.429010 2.800917 24 C 5.545464 4.944573 3.764667 2.452433 2.425318 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290604 6.763101 27 C 4.872064 7.236186 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745429 29 C 6.579276 8.992558 8.553448 12.907455 9.546681 30 C 5.875429 8.224400 7.967951 12.731051 9.097488 31 C 4.534315 6.862764 6.616149 11.491817 7.770045 32 H 6.777150 7.955818 7.073296 8.927422 7.172802 33 H 5.731590 7.623500 7.225558 11.306807 8.092717 34 H 2.423632 4.173432 3.158319 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607623 2.940727 37 H 4.829012 2.741460 2.729869 4.583061 2.163391 38 H 6.866423 5.069181 4.648109 2.675454 3.408064 39 H 6.187453 5.883538 4.634031 2.675956 3.408612 40 H 3.784444 4.035253 2.687818 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753095 6.897772 42 H 7.643366 10.059191 9.629701 13.924449 10.616715 43 H 6.521784 8.787390 8.671918 13.627368 9.876296 44 H 3.380020 5.139814 5.009005 9.885450 6.130855 45 H 2.556541 3.927147 3.540182 8.132904 4.485790 46 H 2.766994 4.796209 4.187644 8.573815 5.083992 47 H 2.690437 4.482120 4.395359 9.435810 5.582032 48 H 3.436360 5.706864 5.403216 10.241548 6.526202 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036464 9.077442 9.031274 7.922576 6.712402 27 C 8.698268 9.605491 9.359303 8.137018 7.052987 28 C 10.081519 10.988719 10.717731 9.473266 8.413860 29 C 10.846817 11.853695 11.708772 10.518616 9.377777 30 C 10.332340 11.439370 11.457456 10.361853 9.131786 31 C 8.978973 10.110001 10.189889 9.146960 7.885062 32 H 7.948447 8.400363 8.132952 7.369603 6.859114 33 H 9.105659 10.072772 10.137534 9.239094 8.180547 34 H 5.103329 5.998932 5.846432 4.729984 3.535838 35 H 6.804412 8.074362 8.403206 7.546284 6.171292 36 H 2.932197 4.252800 5.275702 5.288969 4.291935 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247780 9.040375 8.663090 7.389039 6.406333 42 H 11.923887 12.919663 12.745668 11.534807 10.415960 43 H 11.065103 12.224330 12.325167 11.275119 10.012336 44 H 7.095330 8.254069 8.567403 7.791209 6.554839 45 H 5.426119 6.526787 6.825764 6.107366 4.917506 46 H 6.440754 7.428331 7.307557 6.150625 4.920058 47 H 6.779497 7.936268 8.091758 7.127040 5.814692 48 H 7.831982 8.935014 8.935031 7.822224 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627967 5.616663 6.436669 7.198425 7.207974 33 H 3.174178 3.707465 4.121340 4.109453 3.623712 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766228 4.043986 5.002089 5.059845 4.106760 36 H 7.302186 8.312495 9.600774 10.033371 9.220644 37 H 8.340732 9.143953 10.514572 11.166442 10.527476 38 H 10.055757 10.629473 12.015065 12.850774 12.390339 39 H 8.144760 8.174177 9.455716 10.593247 10.578482 40 H 5.893523 6.117454 7.455327 8.467929 8.313864 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745626 3.996891 4.937645 4.995530 4.059899 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324188 3.653437 4.731992 5.436516 5.219840 47 H 4.007345 4.726430 5.637064 5.957006 5.402467 48 H 2.666408 3.192196 3.926365 4.232196 3.842986 31 32 33 34 35 31 C 0.000000 32 H 6.472036 0.000000 33 H 3.117171 4.163172 0.000000 34 H 4.434974 5.040327 4.990460 0.000000 35 H 2.835356 7.123707 4.775674 3.474753 0.000000 36 H 7.860920 8.760493 8.544674 5.216188 5.207827 37 H 9.150389 8.403782 9.278437 5.631667 6.818139 38 H 11.044738 9.155395 10.910881 7.022410 8.942666 39 H 9.441244 7.423615 9.517871 5.019230 8.084090 40 H 7.126876 6.494847 7.597435 2.752267 5.630492 41 H 3.369651 5.280820 4.269652 3.172574 4.523807 42 H 3.390748 7.979677 4.876537 6.933496 6.066636 43 H 2.136503 7.996097 4.120420 6.556915 4.579106 44 H 2.813043 5.156232 2.674038 3.644858 2.556622 45 H 4.109390 4.602901 3.785349 2.558478 3.022908 46 H 4.246924 7.426669 6.270263 2.646012 3.063027 47 H 4.426128 8.601577 6.839904 3.874278 2.512201 48 H 3.062288 7.887486 5.749389 3.741837 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312238 0.000000 38 H 4.712225 2.456521 0.000000 39 H 6.302903 4.960175 4.306913 0.000000 40 H 4.764136 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804185 10.086081 7.324591 5.426040 42 H 11.096122 12.249493 13.922123 11.567828 9.485770 43 H 9.734634 11.177280 13.144210 11.543762 9.235819 44 H 6.030722 7.107263 9.061348 8.306339 6.113542 45 H 4.832531 5.528661 7.345063 6.678604 4.606699 46 H 5.807129 6.876378 8.453262 6.377313 4.041495 47 H 5.372230 6.965046 8.864997 7.545704 5.158359 48 H 6.703010 8.111960 9.924059 8.087230 5.702662 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482150 5.995945 4.538489 0.000000 45 H 4.566542 7.201887 6.089710 1.771813 0.000000 46 H 3.494523 6.390639 6.054389 4.766711 4.410452 47 H 4.896114 6.870054 5.981434 4.905117 4.824665 48 H 3.557314 5.128278 4.538819 4.413942 4.738974 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692695837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.11D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2237 1128. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3149 762. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000018 0.000000718 0.000000322 2 9 0.000000366 0.000001082 0.000000660 3 9 -0.000000410 0.000000336 -0.000000126 4 8 -0.000000141 -0.000000063 -0.000000011 5 7 0.000000774 -0.000000162 0.000000531 6 7 0.000000592 -0.000000528 -0.000000001 7 7 0.000001210 -0.000000404 0.000000418 8 7 -0.000000147 0.000000047 -0.000000064 9 7 -0.000000387 -0.000002065 -0.000001121 10 6 0.000000931 -0.000000817 0.000000314 11 6 0.000000719 -0.000000337 0.000000419 12 6 0.000000564 0.000000303 0.000000389 13 6 0.000000000 0.000000310 0.000000160 14 6 -0.000000168 0.000000650 0.000000153 15 6 -0.000000674 0.000000825 -0.000000048 16 6 -0.000000202 0.000000451 0.000000197 17 6 -0.000000027 0.000000262 0.000000095 18 6 -0.000000102 -0.000000039 -0.000000192 19 6 -0.000000444 -0.000001663 -0.000001027 20 6 -0.000000199 -0.000000473 -0.000000399 21 6 -0.000000056 -0.000000668 -0.000000243 22 6 -0.000000121 -0.000001055 -0.000000497 23 6 -0.000000225 -0.000001338 -0.000000745 24 6 -0.000000439 -0.000001132 -0.000000723 25 6 -0.000000387 -0.000000707 -0.000000583 26 6 -0.000000028 0.000000537 0.000000155 27 6 -0.000000242 0.000000347 0.000000061 28 6 -0.000000263 0.000000548 0.000000066 29 6 -0.000000105 0.000000897 0.000000317 30 6 0.000000051 0.000001099 0.000000583 31 6 0.000000123 0.000000892 0.000000475 32 1 0.000001046 -0.000001119 0.000000138 33 1 0.000000910 0.000000226 0.000000597 34 1 -0.000000163 -0.000000110 -0.000000194 35 1 -0.000000015 0.000000931 0.000000389 36 1 -0.000000021 0.000000276 0.000000130 37 1 0.000000115 -0.000000495 -0.000000125 38 1 -0.000000006 -0.000001188 -0.000000510 39 1 -0.000000614 -0.000001301 -0.000000959 40 1 -0.000000496 -0.000000598 -0.000000547 41 1 -0.000000345 0.000000063 -0.000000175 42 1 -0.000000148 0.000001055 0.000000352 43 1 0.000000205 0.000001393 0.000000715 44 1 0.000000648 0.000000442 0.000000624 45 1 0.000000531 0.000000039 0.000000276 46 1 -0.000000779 0.000000535 -0.000000235 47 1 -0.000000771 0.000001030 -0.000000027 48 1 -0.000000678 0.000000972 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000606 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 0.000000041 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= -4.73D-11 DEPred=-1.39D-11 R= 3.41D+00 Trust test= 3.41D+00 RLast= 8.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-3.36512064D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 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0.01324 -0.00000 0.00000 0.00000 0.00000 0.01324 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000028 0.000004 NO Predicted change in Energy=-1.480303D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965473 7.979387 6.699119 2 9 0 -1.993588 10.817062 2.790058 3 9 0 2.391072 9.345639 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110960 11.214344 5.090830 6 7 0 2.125211 10.941048 5.939623 7 7 0 2.681801 12.650504 4.565856 8 7 0 -0.489285 7.380114 6.492279 9 7 0 3.766241 4.199940 11.972469 10 6 0 3.039719 11.827058 5.584922 11 6 0 1.460334 12.231166 4.281557 12 6 0 -0.109732 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277652 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681995 11.262304 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110552 6.363031 10.063671 22 6 0 0.820047 5.787205 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265951 5.345823 9.012366 25 6 0 1.325537 5.921054 8.171990 26 6 0 0.071671 9.646019 2.730610 27 6 0 1.188203 9.284993 1.974452 28 6 0 1.302793 9.709721 0.659448 29 6 0 0.338849 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997089 11.883996 6.085718 33 1 0 0.802746 12.631563 3.522650 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979286 4.143888 36 1 0 -2.733834 7.069994 8.960795 37 1 0 -1.020648 6.776443 10.485649 38 1 0 0.630871 5.739954 11.979858 39 1 0 3.190930 4.948816 8.607959 40 1 0 1.514056 5.969917 7.105433 41 1 0 1.960916 8.672303 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566287 11.471869 0.357104 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489829 6.497034 3.635493 47 1 0 -2.264918 6.519244 3.637495 48 1 0 -1.371370 7.427252 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927242 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795711 0.000000 5 N 5.446912 3.884533 5.610138 2.852276 0.000000 6 N 5.938295 5.186486 6.196151 3.086756 1.350499 7 N 7.632945 5.326746 5.677699 4.515291 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349247 12.699551 13.141905 9.011520 10.178868 10 C 7.218611 5.845129 6.183616 4.073984 2.083185 11 C 6.596211 4.019183 5.280448 3.826614 1.345701 12 C 4.088699 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848501 15 C 3.715551 3.808705 5.597530 2.963482 5.059244 16 C 1.737248 4.233738 7.162075 2.932752 4.268475 17 C 1.714648 6.346261 9.526209 4.977268 5.927365 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242483 7.976887 9.179127 20 C 3.982879 7.642662 9.472170 4.749097 6.060088 21 C 4.699297 8.734395 10.829251 6.071742 7.053827 22 C 6.073851 9.959736 11.624699 6.958691 7.964598 23 C 6.764699 10.225750 11.204477 6.763508 8.011892 24 C 6.297188 9.316396 9.899008 5.607050 7.152063 25 C 4.981853 7.997041 8.962584 4.469169 6.128500 26 C 5.267918 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611307 1.354449 4.068829 3.688062 3.682873 32 H 8.006217 6.920110 6.824064 4.796505 3.125377 33 H 6.777328 3.413002 5.101440 4.320112 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746161 11.360711 6.574325 7.303615 38 H 6.770153 10.822072 12.673485 7.979725 8.812386 39 H 7.122453 9.755178 9.735938 5.795224 7.480195 40 H 4.926382 7.377048 7.952749 3.622187 5.632507 41 H 6.561039 4.513746 2.589579 2.251080 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150927 2.316398 6.159082 3.361913 2.072229 45 H 3.497179 3.845946 6.772779 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463572 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452109 6.445456 0.000000 9 N 9.194061 11.289197 7.632528 0.000000 10 C 1.321798 1.358184 5.749128 9.975045 0.000000 11 C 2.203554 1.322366 5.676356 11.356405 2.087228 12 C 2.434862 3.603310 3.376455 10.049229 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733515 15 C 5.743590 6.945539 3.172206 10.364954 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038064 8.044177 2.306733 7.760541 7.353777 18 C 5.252272 7.378216 1.378668 6.862484 6.559762 19 C 8.260711 10.412933 6.486681 1.163207 9.126227 20 C 5.642871 7.882506 2.462903 5.393135 6.868942 21 C 6.554742 8.806561 3.732658 4.832390 7.735566 22 C 7.280034 9.531830 4.877856 3.510297 8.354278 23 C 7.206583 9.422234 5.089873 2.592217 8.190273 24 C 6.384990 8.561702 4.252117 3.510859 7.372414 25 C 5.551871 7.754298 2.871213 4.833520 6.671747 26 C 4.023915 4.382675 4.427092 11.345554 4.659757 27 C 4.398077 4.502540 5.182016 11.509318 4.788078 28 C 5.483866 5.080343 6.531503 12.822274 5.635629 29 C 6.176471 5.530729 7.208145 13.915481 6.306679 30 C 5.916762 5.429109 6.690577 13.790394 6.209233 31 C 4.909448 4.874155 5.366030 12.572103 5.435022 32 H 2.101052 2.151162 6.370070 9.682554 1.081941 33 H 3.232416 2.149299 6.169745 12.299350 3.147101 34 H 3.261640 5.056509 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908174 8.932339 3.350784 7.717407 8.207320 37 H 6.921468 9.124509 4.073545 5.635895 8.124802 38 H 8.109801 10.340669 5.835957 3.493170 9.151534 39 H 6.645496 8.712853 4.891962 3.494528 7.514774 40 H 5.142448 7.241776 2.525467 5.647407 6.240649 41 H 4.189415 4.576451 4.923846 10.699614 4.596016 42 H 7.124383 6.257630 8.281162 14.916465 7.132409 43 H 6.713676 6.095000 7.452702 14.704881 6.976498 44 H 3.262706 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752447 46 H 5.647718 6.984984 2.990160 9.638254 6.683348 47 H 6.642694 7.932479 3.470413 10.546367 7.752711 48 H 6.086796 6.954802 4.179247 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789562 4.817748 3.915583 4.672554 18 C 6.680886 4.387789 4.270168 3.670775 4.346705 19 C 10.393929 8.972060 8.928114 8.919972 9.263386 20 C 7.399987 5.369006 5.282848 4.933551 5.478301 21 C 8.386628 6.411887 6.528378 6.146314 6.769076 22 C 9.268718 7.492010 7.594974 7.344615 7.885200 23 C 9.275046 7.683406 7.629075 7.543388 7.934277 24 C 8.392707 6.839685 6.597965 6.599050 6.872939 25 C 7.414253 5.641181 5.342742 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751896 3.587976 2.534604 3.622778 3.664327 28 C 4.416127 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874320 5.925274 34 H 4.413545 2.665743 1.923669 2.470586 3.066013 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747486 5.877041 4.951741 5.671676 37 H 8.625545 6.564919 6.820717 6.312900 7.046796 38 H 10.103845 8.352775 8.556531 8.275335 8.863584 39 H 8.645539 7.296849 6.939100 7.074748 7.214821 40 H 6.868799 5.155106 4.627090 4.613640 4.791243 41 H 4.046702 3.828658 2.726203 3.862672 3.817609 42 H 5.547963 6.138367 5.438428 6.176510 6.056794 43 H 5.013810 5.081042 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732846 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764668 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907453 9.546682 30 C 5.875430 8.224403 7.967953 12.731050 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955805 7.073275 8.927371 7.172772 33 H 5.731593 7.623520 7.225563 11.306786 8.092714 34 H 2.423631 4.173432 3.158319 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616715 43 H 6.521786 8.787394 8.671921 13.627367 9.876298 44 H 3.380031 5.139834 5.009019 9.885453 6.130865 45 H 2.556541 3.927158 3.540190 8.132907 4.485797 46 H 2.766994 4.796204 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435816 5.582033 48 H 3.436360 5.706859 5.403216 10.241554 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036479 9.077453 9.031273 7.922563 6.712388 27 C 8.698280 9.605502 9.359302 8.137004 7.052972 28 C 10.081532 10.988730 10.717730 9.473253 8.413846 29 C 10.846830 11.853706 11.708772 10.518604 9.377764 30 C 10.332354 11.439381 11.457456 10.361841 9.131773 31 C 8.978987 10.110013 10.189889 9.146948 7.885049 32 H 7.948451 8.400358 8.132907 7.369519 6.859037 33 H 9.105688 10.072792 10.137519 9.239045 8.180501 34 H 5.103341 5.998941 5.846432 4.729970 3.535821 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932191 4.252797 5.275706 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084641 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663089 7.389024 6.406317 42 H 11.923900 12.919674 12.745668 11.534794 10.415947 43 H 11.065117 12.224342 12.325167 11.275107 10.012324 44 H 7.095363 8.254096 8.567408 7.791193 6.554822 45 H 5.426151 6.526813 6.825768 6.107348 4.917485 46 H 6.440751 7.428330 7.307564 6.150640 4.920072 47 H 6.779486 7.936260 8.091763 7.127057 5.814710 48 H 7.831980 8.935015 8.935037 7.822234 6.540018 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627983 5.616686 6.436700 7.198457 7.208001 33 H 3.174156 3.707427 4.121301 4.109427 3.623702 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220647 37 H 8.340758 9.143977 10.514595 11.166467 10.527502 38 H 10.055776 10.629490 12.015083 12.850792 12.390357 39 H 8.144736 8.174152 9.455692 10.593224 10.578459 40 H 5.893494 6.117424 7.455299 8.467903 8.313840 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995525 4.059895 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653433 4.731987 5.436512 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163173 0.000000 34 H 4.434974 5.040314 4.990437 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760481 8.544699 5.216189 5.207826 37 H 9.150415 8.403819 9.278499 5.631689 6.818149 38 H 11.044757 9.155411 10.910921 7.022425 8.942672 39 H 9.441222 7.423497 9.517794 5.019207 8.084084 40 H 7.126850 6.494736 7.597356 2.752229 5.630485 41 H 3.369651 5.280839 4.269609 3.172575 4.523807 42 H 3.390748 7.979713 4.876512 6.933496 6.066637 43 H 2.136503 7.996125 4.120422 6.556915 4.579108 44 H 2.813039 5.156231 2.674050 3.644859 2.556626 45 H 4.109387 4.602896 3.785355 2.558479 3.022900 46 H 4.246920 7.426668 6.270242 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749374 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312219 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804208 10.086099 7.324564 5.426007 42 H 11.096124 12.249517 13.922141 11.567804 9.485745 43 H 9.734638 11.177306 13.144229 11.543740 9.235796 44 H 6.030744 7.107318 9.061387 8.306308 6.113504 45 H 4.832543 5.528715 7.345101 6.678571 4.606655 46 H 5.807123 6.876370 8.453257 6.377333 4.041521 47 H 5.372219 6.965025 8.864983 7.545730 5.158391 48 H 6.703003 8.111956 9.924057 8.087244 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390634 6.054386 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824662 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695201009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000022 -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 4.00D-15 for 3304. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3579 3379. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3304. Iteration 1 A^-1*A deviation from orthogonality is 4.11D-15 for 2423 1733. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000055 0.000000722 0.000000280 2 9 0.000000276 0.000001112 0.000000668 3 9 -0.000000460 0.000000358 -0.000000108 4 8 -0.000000178 -0.000000017 -0.000000194 5 7 0.000000759 -0.000000090 0.000000196 6 7 0.000000789 -0.000000588 0.000000296 7 7 0.000000879 -0.000000483 0.000000260 8 7 -0.000000282 0.000000068 -0.000000079 9 7 -0.000000439 -0.000002041 -0.000001161 10 6 0.000000923 -0.000000896 0.000000286 11 6 0.000000935 -0.000000016 0.000000589 12 6 0.000000473 0.000000090 0.000000371 13 6 0.000000079 0.000000365 0.000000149 14 6 -0.000000197 0.000000651 0.000000189 15 6 -0.000000595 0.000000799 -0.000000014 16 6 -0.000000029 0.000000424 0.000000067 17 6 -0.000000005 0.000000266 0.000000104 18 6 -0.000000119 -0.000000065 -0.000000077 19 6 -0.000000297 -0.000001755 -0.000000914 20 6 -0.000000201 -0.000000480 -0.000000275 21 6 -0.000000023 -0.000000635 -0.000000366 22 6 -0.000000070 -0.000001051 -0.000000545 23 6 -0.000000386 -0.000001257 -0.000000751 24 6 -0.000000488 -0.000001129 -0.000000810 25 6 -0.000000398 -0.000000760 -0.000000526 26 6 -0.000000001 0.000000517 0.000000276 27 6 -0.000000215 0.000000354 0.000000017 28 6 -0.000000235 0.000000512 0.000000108 29 6 -0.000000113 0.000000923 0.000000325 30 6 0.000000094 0.000001099 0.000000491 31 6 0.000000148 0.000000900 0.000000485 32 1 0.000001029 -0.000001115 0.000000109 33 1 0.000000943 0.000000166 0.000000676 34 1 -0.000000164 -0.000000160 -0.000000133 35 1 -0.000000051 0.000000929 0.000000384 36 1 0.000000045 0.000000258 0.000000145 37 1 0.000000120 -0.000000442 -0.000000131 38 1 0.000000028 -0.000001174 -0.000000501 39 1 -0.000000614 -0.000001338 -0.000000937 40 1 -0.000000528 -0.000000603 -0.000000589 41 1 -0.000000315 0.000000051 -0.000000176 42 1 -0.000000145 0.000001040 0.000000376 43 1 0.000000199 0.000001384 0.000000733 44 1 0.000000635 0.000000472 0.000000556 45 1 0.000000523 0.000000065 0.000000375 46 1 -0.000000801 0.000000541 -0.000000246 47 1 -0.000000795 0.000001028 -0.000000014 48 1 -0.000000678 0.000001001 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002041 RMS 0.000000606 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 0.000000030 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -8.19D-12 DEPred=-1.48D-11 R= 5.53D-01 Trust test= 5.53D-01 RLast= 9.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.49421482D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 -0.00000 0.00000 0.00000 0.00000 2.14388 A41 2.15705 0.00000 0.00000 -0.00000 -0.00000 2.15705 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 0.00000 -0.00000 -0.00000 2.24930 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11524 -0.00000 0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07542 0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 -0.00000 0.00000 -0.00000 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0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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=-6.293876D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979390 6.699118 2 9 0 -1.993586 10.817059 2.790058 3 9 0 2.391080 9.345645 -0.041699 4 8 0 1.083796 8.428311 4.480285 5 7 0 1.110954 11.214349 5.090828 6 7 0 2.125217 10.941052 5.939608 7 7 0 2.681777 12.650528 4.565855 8 7 0 -0.489283 7.380109 6.492278 9 7 0 3.766233 4.199925 11.972469 10 6 0 3.039713 11.827073 5.584908 11 6 0 1.460311 12.231184 4.281564 12 6 0 -0.109732 10.439016 5.114066 13 6 0 -0.053226 9.196319 4.182439 14 6 0 -1.352498 8.344418 4.379584 15 6 0 -1.369605 7.119274 3.455853 16 6 0 -1.475248 7.895612 5.810158 17 6 0 -2.183636 7.277656 8.054229 18 6 0 -0.864002 7.030442 7.772138 19 6 0 2.981161 4.681983 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110540 6.363055 10.063674 22 6 0 0.820057 5.787227 10.912891 23 6 0 2.016352 5.273841 10.389998 24 6 0 2.265935 5.345789 9.012363 25 6 0 1.325524 5.921024 8.171986 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188209 9.284996 1.974456 28 6 0 1.302799 9.709725 0.659452 29 6 0 0.338855 10.493382 0.044094 30 6 0 -0.779689 10.860659 0.785681 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997088 11.884013 6.085693 33 1 0 0.802711 12.631584 3.522668 34 1 0 0.898809 7.980883 5.329979 35 1 0 -2.210899 8.979280 4.143884 36 1 0 -2.733831 7.070000 8.960797 37 1 0 -1.020625 6.776492 10.485654 38 1 0 0.630891 5.739996 11.979864 39 1 0 3.190903 4.948759 8.607953 40 1 0 1.514032 5.969867 7.105427 41 1 0 1.960923 8.672307 2.421531 42 1 0 0.461934 10.806429 -0.986570 43 1 0 -1.566283 11.471868 0.357105 44 1 0 -0.941653 11.087916 4.835977 45 1 0 -0.251920 10.115137 6.146431 46 1 0 -0.489821 6.497031 3.635495 47 1 0 -2.264910 6.519239 3.637492 48 1 0 -1.371360 7.427247 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927238 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795710 0.000000 5 N 5.446907 3.884527 5.610135 2.852282 0.000000 6 N 5.938299 5.186480 6.196132 3.086754 1.350499 7 N 7.632939 5.326733 5.677703 4.515305 2.192189 8 N 2.556056 5.270861 7.406259 2.760692 4.384772 9 N 9.349247 12.699553 13.141907 9.011522 10.178882 10 C 7.218612 5.845119 6.183600 4.073989 2.083184 11 C 6.596201 4.019172 5.280461 3.826630 1.345701 12 C 4.088691 3.015433 5.833647 2.422627 1.446290 13 C 4.036800 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848502 15 C 3.715556 3.808706 5.597531 2.963480 5.059244 16 C 1.737249 4.233737 7.162075 2.932752 4.268477 17 C 1.714649 6.346258 9.526209 4.977268 5.927362 18 C 2.543235 6.358895 8.775636 4.072377 5.347425 19 C 8.188894 11.583014 12.242485 7.976889 9.179140 20 C 3.982879 7.642661 9.472171 4.749097 6.060094 21 C 4.699298 8.734386 10.829243 6.071734 7.053814 22 C 6.073852 9.959729 11.624693 6.958685 7.964590 23 C 6.764698 10.225750 11.204478 6.763509 8.011903 24 C 6.297186 9.316404 9.899017 5.607060 7.152092 25 C 4.981851 7.997049 8.962593 4.469181 6.128529 26 C 5.267916 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035932 4.683780 29 C 7.843983 3.617370 2.352932 4.949672 5.156108 30 C 6.931673 2.343710 3.610207 4.799895 4.715286 31 C 5.611304 1.354449 4.068829 3.688062 3.682867 32 H 8.006222 6.920100 6.824039 4.796507 3.125377 33 H 6.777310 3.412990 5.101472 4.320132 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249231 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257164 10.606046 6.041049 6.850888 37 H 4.423487 8.746144 11.360697 6.574310 7.303585 38 H 6.770154 10.822060 12.673475 7.979715 8.812368 39 H 7.122451 9.755192 9.735954 5.795241 7.480239 40 H 4.926379 7.377063 7.952767 3.622212 5.632555 41 H 6.561039 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994052 6.125552 43 H 7.374026 2.555508 4.510054 5.769469 5.444451 44 H 4.150912 2.316400 6.159086 3.361913 2.072228 45 H 3.497175 3.845950 6.772778 2.721316 2.044502 46 H 4.208565 4.651743 5.471375 2.630549 5.189756 47 H 3.463580 4.388965 6.572919 3.945718 5.962609 48 H 4.611340 3.467618 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452120 6.445467 0.000000 9 N 9.194082 11.289228 7.632528 0.000000 10 C 1.321798 1.358184 5.749141 9.975077 0.000000 11 C 2.203554 1.322365 5.676364 11.356426 2.087228 12 C 2.434862 3.603310 3.376454 10.049231 3.473816 13 C 3.298083 4.422534 2.970542 10.011832 4.295819 14 C 4.612015 5.903614 2.477601 10.051375 5.733516 15 C 5.743588 6.945543 3.172203 10.364949 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038071 8.044175 2.306734 7.760540 7.353783 18 C 5.252282 7.378223 1.378668 6.862484 6.559774 19 C 8.260731 10.412962 6.486680 1.163207 9.126257 20 C 5.642884 7.882520 2.462903 5.393134 6.868960 21 C 6.554737 8.806552 3.732655 4.832391 7.735563 22 C 7.280034 9.531829 4.877854 3.510297 8.354281 23 C 7.206601 9.422258 5.089872 2.592218 8.190300 24 C 6.385028 8.561750 4.252118 3.510859 7.372464 25 C 5.551910 7.754343 2.871215 4.833520 6.671794 26 C 4.023904 4.382673 4.427093 11.345555 4.659748 27 C 4.398061 4.502544 5.182016 11.509319 4.788067 28 C 5.483848 5.080343 6.531503 12.822276 5.635614 29 C 6.176454 5.530722 7.208145 13.915483 6.306662 30 C 5.916748 5.429097 6.690576 13.790396 6.209216 31 C 4.909437 4.874145 5.366030 12.572105 5.435010 32 H 2.101052 2.151162 6.370086 9.682594 1.081941 33 H 3.232416 2.149299 6.169750 12.299368 3.147101 34 H 3.261644 5.056525 1.907529 8.163359 4.409267 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908181 8.932336 3.350784 7.717404 8.207325 37 H 6.921446 9.124478 4.073540 5.635896 8.124779 38 H 8.109789 10.340654 5.835955 3.493170 9.151525 39 H 6.645549 8.712922 4.891964 3.494528 7.514843 40 H 5.142505 7.241842 2.525471 5.647407 6.240716 41 H 4.189399 4.576461 4.923847 10.699615 4.596008 42 H 7.124365 6.257621 8.281162 14.916467 7.132389 43 H 6.713663 6.094984 7.452701 14.704882 6.976481 44 H 3.262708 3.955246 4.086050 10.978986 4.118073 45 H 2.525013 4.187244 2.767008 9.223774 3.752450 46 H 5.647715 6.984994 2.990157 9.638248 6.683350 47 H 6.642694 7.932483 3.470411 10.546362 7.752713 48 H 6.086790 6.954804 4.179245 11.326961 6.993730 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901004 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969526 2.522589 1.504339 2.481252 17 C 7.214485 4.789555 4.817746 3.915583 4.672557 18 C 6.680888 4.387784 4.270167 3.670775 4.346705 19 C 10.393948 8.972061 8.928115 8.919971 9.263381 20 C 7.399994 5.369003 5.282847 4.933550 5.478300 21 C 8.386615 6.411870 6.528368 6.146311 6.769077 22 C 9.268711 7.491997 7.594966 7.344612 7.885200 23 C 9.275062 7.683406 7.629075 7.543387 7.934274 24 C 8.392744 6.839698 6.597973 6.599051 6.872932 25 C 7.414288 5.641196 5.342752 5.237076 5.562503 26 C 3.319163 2.518453 1.525002 2.538019 2.997949 27 C 3.751908 3.587975 2.534604 3.622778 3.664328 28 C 4.416136 4.729767 3.809702 4.770121 4.655324 29 C 4.715270 5.090069 4.354538 5.125933 5.093480 30 C 4.372315 4.400176 3.851719 4.424445 4.634197 31 C 3.676385 3.114031 2.564716 3.127938 3.614973 32 H 3.132196 4.460723 5.220261 6.637591 7.643310 33 H 1.081055 2.858750 3.601246 4.874322 5.925283 34 H 4.413561 2.665744 1.923670 2.470586 3.066011 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131659 5.747478 5.877039 4.951741 5.671680 37 H 8.625511 6.564889 6.820700 6.312894 7.046800 38 H 10.103825 8.352754 8.556520 8.275332 8.863586 39 H 8.645594 7.296873 6.939115 7.074751 7.214811 40 H 6.868855 5.155135 4.627110 4.613644 4.791230 41 H 4.046720 3.828658 2.726203 3.862673 3.817610 42 H 5.547965 6.138368 5.438428 6.176509 6.056795 43 H 5.013802 5.081043 4.701132 5.099704 5.346587 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178950 46 H 6.091054 4.227280 2.788534 2.170420 1.092464 47 H 6.849702 4.710597 3.515007 2.171285 1.092981 48 H 5.882897 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327708 5.206822 4.270279 1.429010 2.800917 24 C 5.545463 4.944574 3.764667 2.452433 2.425319 25 C 4.161917 3.764109 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756189 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546681 30 C 5.875430 8.224401 7.967952 12.731051 9.097489 31 C 4.534315 6.862765 6.616150 11.491817 7.770046 32 H 6.777148 7.955816 7.073291 8.927410 7.172795 33 H 5.731591 7.623507 7.225560 11.306801 8.092717 34 H 2.423632 4.173432 3.158320 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829014 2.741457 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187452 5.883540 4.634031 2.675956 3.408612 40 H 3.784443 4.035256 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753094 6.897771 42 H 7.643366 10.059191 9.629702 13.924448 10.616715 43 H 6.521784 8.787392 8.671919 13.627368 9.876297 44 H 3.380023 5.139820 5.009009 9.885451 6.130858 45 H 2.556541 3.927152 3.540185 8.132905 4.485792 46 H 2.766994 4.796207 4.187644 8.573817 5.083992 47 H 2.690436 4.482117 4.395358 9.435812 5.582032 48 H 3.436360 5.706862 5.403215 10.241550 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036470 9.077446 9.031274 7.922572 6.712397 27 C 8.698272 9.605496 9.359303 8.137013 7.052982 28 C 10.081524 10.988723 10.717731 9.473261 8.413854 29 C 10.846822 11.853699 11.708772 10.518612 9.377772 30 C 10.332345 11.439374 11.457456 10.361849 9.131781 31 C 8.978978 10.110005 10.189889 9.146956 7.885057 32 H 7.948454 8.400367 8.132941 7.369576 6.859090 33 H 9.105670 10.072780 10.137530 9.239078 8.180532 34 H 5.103334 5.998936 5.846433 4.729979 3.535832 35 H 6.804414 8.074364 8.403206 7.546283 6.171290 36 H 2.932194 4.252799 5.275703 5.288972 4.291938 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247785 9.040379 8.663090 7.389034 6.406327 42 H 11.923892 12.919667 12.745668 11.534802 10.415955 43 H 11.065109 12.224335 12.325167 11.275115 10.012331 44 H 7.095342 8.254079 8.567405 7.791203 6.554832 45 H 5.426131 6.526797 6.825765 6.107359 4.917498 46 H 6.440752 7.428330 7.307559 6.150630 4.920063 47 H 6.779493 7.936264 8.091759 7.127045 5.814698 48 H 7.831981 8.935014 8.935033 7.822227 6.540012 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627971 5.616669 6.436677 7.198434 7.207981 33 H 3.174171 3.707454 4.121329 4.109446 3.623709 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600774 10.033371 9.220645 37 H 8.340742 9.143962 10.514580 11.166451 10.527486 38 H 10.055764 10.629479 12.015072 12.850781 12.390346 39 H 8.144751 8.174168 9.455707 10.593239 10.578473 40 H 5.893512 6.117443 7.455317 8.467919 8.313855 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996891 4.937645 4.995529 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324187 3.653435 4.731990 5.436514 5.219839 47 H 4.007345 4.726429 5.637063 5.957006 5.402466 48 H 2.666408 3.192195 3.926364 4.232195 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472042 0.000000 33 H 3.117169 4.163172 0.000000 34 H 4.434974 5.040323 4.990453 0.000000 35 H 2.835357 7.123707 4.775676 3.474753 0.000000 36 H 7.860922 8.760492 8.544682 5.216189 5.207827 37 H 9.150399 8.403801 9.278460 5.631675 6.818143 38 H 11.044746 9.155407 10.910897 7.022416 8.942668 39 H 9.441236 7.423575 9.517845 5.019221 8.084088 40 H 7.126866 6.494809 7.597407 2.752253 5.630490 41 H 3.369651 5.280825 4.269640 3.172574 4.523807 42 H 3.390748 7.979687 4.876530 6.933496 6.066636 43 H 2.136503 7.996104 4.120421 6.556915 4.579107 44 H 2.813042 5.156232 2.674041 3.644859 2.556623 45 H 4.109389 4.602900 3.785351 2.558478 3.022906 46 H 4.246922 7.426669 6.270256 2.646014 3.063027 47 H 4.426128 8.601577 6.839901 3.874279 2.512201 48 H 3.062287 7.887488 5.749384 3.741838 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312231 0.000000 38 H 4.712222 2.456521 0.000000 39 H 6.302907 4.960175 4.306913 0.000000 40 H 4.764140 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804194 10.086088 7.324581 5.426027 42 H 11.096123 12.249502 13.922130 11.567819 9.485760 43 H 9.734635 11.177289 13.144218 11.543754 9.235810 44 H 6.030730 7.107283 9.061362 8.306327 6.113527 45 H 4.832536 5.528681 7.345077 6.678591 4.606682 46 H 5.807127 6.876375 8.453260 6.377320 4.041504 47 H 5.372226 6.965038 8.864991 7.545713 5.158371 48 H 6.703007 8.111958 9.924058 8.087235 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538488 0.000000 45 H 4.566542 7.201887 6.089709 1.771813 0.000000 46 H 3.494521 6.390637 6.054388 4.766712 4.410452 47 H 4.896113 6.870053 5.981434 4.905119 4.824665 48 H 3.557314 5.128276 4.538818 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693261478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000013 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 606. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 606. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2224 1098. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000023 0.000000707 0.000000332 2 9 0.000000343 0.000001090 0.000000672 3 9 -0.000000425 0.000000344 -0.000000117 4 8 -0.000000125 -0.000000072 -0.000000037 5 7 0.000000654 -0.000000258 0.000000503 6 7 0.000000673 -0.000000523 0.000000061 7 7 0.000001228 -0.000000492 0.000000516 8 7 -0.000000166 0.000000062 -0.000000119 9 7 -0.000000416 -0.000002045 -0.000001146 10 6 0.000000944 -0.000000713 0.000000202 11 6 0.000000850 -0.000000222 0.000000449 12 6 0.000000518 0.000000252 0.000000386 13 6 0.000000002 0.000000306 0.000000162 14 6 -0.000000174 0.000000665 0.000000171 15 6 -0.000000658 0.000000819 -0.000000039 16 6 -0.000000145 0.000000444 0.000000155 17 6 -0.000000071 0.000000260 0.000000116 18 6 -0.000000144 -0.000000032 -0.000000152 19 6 -0.000000376 -0.000001709 -0.000000968 20 6 -0.000000184 -0.000000491 -0.000000338 21 6 -0.000000067 -0.000000656 -0.000000273 22 6 -0.000000131 -0.000001051 -0.000000500 23 6 -0.000000262 -0.000001319 -0.000000752 24 6 -0.000000430 -0.000001136 -0.000000753 25 6 -0.000000396 -0.000000708 -0.000000586 26 6 -0.000000040 0.000000544 0.000000177 27 6 -0.000000212 0.000000345 0.000000025 28 6 -0.000000264 0.000000545 0.000000072 29 6 -0.000000110 0.000000902 0.000000329 30 6 0.000000077 0.000001093 0.000000550 31 6 0.000000117 0.000000903 0.000000467 32 1 0.000000991 -0.000001128 0.000000110 33 1 0.000000875 0.000000226 0.000000574 34 1 -0.000000171 -0.000000117 -0.000000179 35 1 -0.000000022 0.000000934 0.000000384 36 1 0.000000009 0.000000278 0.000000115 37 1 0.000000128 -0.000000483 -0.000000128 38 1 0.000000008 -0.000001184 -0.000000499 39 1 -0.000000608 -0.000001315 -0.000000952 40 1 -0.000000503 -0.000000601 -0.000000560 41 1 -0.000000335 0.000000060 -0.000000175 42 1 -0.000000147 0.000001050 0.000000361 43 1 0.000000205 0.000001389 0.000000722 44 1 0.000000641 0.000000457 0.000000598 45 1 0.000000529 0.000000036 0.000000309 46 1 -0.000000781 0.000000534 -0.000000236 47 1 -0.000000774 0.000001034 -0.000000023 48 1 -0.000000678 0.000000981 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002045 RMS 0.000000605 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 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= 5.00D-12 DEPred=-6.29D-12 R=-7.95D-01 Trust test=-7.95D-01 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.34829057D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235425D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -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 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.793215D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979386 6.699118 2 9 0 -1.993587 10.817063 2.790059 3 9 0 2.391072 9.345639 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110960 11.214344 5.090830 6 7 0 2.125212 10.941048 5.939623 7 7 0 2.681800 12.650504 4.565857 8 7 0 -0.489285 7.380114 6.492279 9 7 0 3.766241 4.199940 11.972470 10 6 0 3.039719 11.827058 5.584922 11 6 0 1.460334 12.231167 4.281558 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277651 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681995 11.262305 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110552 6.363032 10.063671 22 6 0 0.820047 5.787206 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265950 5.345822 9.012366 25 6 0 1.325537 5.921054 8.171990 26 6 0 0.071671 9.646019 2.730611 27 6 0 1.188203 9.284994 1.974452 28 6 0 1.302793 9.709722 0.659448 29 6 0 0.338849 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883995 6.085717 33 1 0 0.802745 12.631564 3.522651 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979286 4.143888 36 1 0 -2.733835 7.069993 8.960795 37 1 0 -1.020648 6.776445 10.485649 38 1 0 0.630872 5.739955 11.979858 39 1 0 3.190929 4.948814 8.607959 40 1 0 1.514055 5.969916 7.105433 41 1 0 1.960916 8.672303 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566286 11.471870 0.357105 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489829 6.497034 3.635493 47 1 0 -2.264918 6.519245 3.637494 48 1 0 -1.371370 7.427252 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927242 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795711 0.000000 5 N 5.446912 3.884533 5.610138 2.852276 0.000000 6 N 5.938295 5.186486 6.196151 3.086756 1.350499 7 N 7.632945 5.326746 5.677700 4.515292 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349247 12.699551 13.141905 9.011520 10.178868 10 C 7.218611 5.845128 6.183616 4.073984 2.083185 11 C 6.596212 4.019183 5.280449 3.826615 1.345701 12 C 4.088699 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848501 15 C 3.715551 3.808705 5.597530 2.963482 5.059244 16 C 1.737249 4.233738 7.162075 2.932752 4.268475 17 C 1.714648 6.346261 9.526209 4.977269 5.927365 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242483 7.976887 9.179127 20 C 3.982879 7.642662 9.472171 4.749097 6.060088 21 C 4.699297 8.734394 10.829250 6.071742 7.053827 22 C 6.073851 9.959736 11.624699 6.958691 7.964597 23 C 6.764699 10.225749 11.204477 6.763508 8.011892 24 C 6.297188 9.316397 9.899009 5.607050 7.152063 25 C 4.981853 7.997042 8.962584 4.469169 6.128500 26 C 5.267918 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611307 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920110 6.824063 4.796505 3.125377 33 H 6.777328 3.413002 5.101442 4.320113 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746160 11.360711 6.574324 7.303614 38 H 6.770153 10.822071 12.673485 7.979725 8.812385 39 H 7.122453 9.755179 9.735939 5.795224 7.480196 40 H 4.926382 7.377048 7.952750 3.622188 5.632508 41 H 6.561040 4.513746 2.589579 2.251080 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150927 2.316398 6.159082 3.361913 2.072229 45 H 3.497180 3.845946 6.772780 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463572 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452109 6.445456 0.000000 9 N 9.194061 11.289197 7.632529 0.000000 10 C 1.321798 1.358184 5.749128 9.975045 0.000000 11 C 2.203554 1.322366 5.676356 11.356405 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298086 4.422531 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733514 15 C 5.743590 6.945539 3.172206 10.364954 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038065 8.044177 2.306733 7.760541 7.353777 18 C 5.252272 7.378216 1.378668 6.862484 6.559763 19 C 8.260711 10.412933 6.486681 1.163207 9.126227 20 C 5.642871 7.882507 2.462903 5.393135 6.868942 21 C 6.554742 8.806560 3.732658 4.832391 7.735565 22 C 7.280034 9.531830 4.877856 3.510297 8.354278 23 C 7.206583 9.422234 5.089873 2.592218 8.190273 24 C 6.384991 8.561703 4.252117 3.510859 7.372415 25 C 5.551872 7.754299 2.871213 4.833520 6.671748 26 C 4.023915 4.382675 4.427092 11.345554 4.659757 27 C 4.398076 4.502541 5.182016 11.509318 4.788078 28 C 5.483865 5.080343 6.531503 12.822274 5.635629 29 C 6.176471 5.530729 7.208145 13.915481 6.306679 30 C 5.916762 5.429109 6.690577 13.790394 6.209232 31 C 4.909447 4.874155 5.366030 12.572103 5.435022 32 H 2.101052 2.151162 6.370070 9.682554 1.081941 33 H 3.232416 2.149299 6.169745 12.299350 3.147101 34 H 3.261639 5.056509 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908175 8.932340 3.350784 7.717407 8.207320 37 H 6.921467 9.124507 4.073545 5.635895 8.124801 38 H 8.109800 10.340668 5.835957 3.493170 9.151533 39 H 6.645497 8.712854 4.891962 3.494528 7.514775 40 H 5.142449 7.241778 2.525467 5.647407 6.240650 41 H 4.189414 4.576451 4.923846 10.699614 4.596015 42 H 7.124383 6.257630 8.281162 14.916465 7.132408 43 H 6.713676 6.094999 7.452702 14.704881 6.976498 44 H 3.262706 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752448 46 H 5.647718 6.984985 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470413 10.546368 7.752711 48 H 6.086796 6.954802 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900999 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789562 4.817748 3.915583 4.672554 18 C 6.680886 4.387788 4.270168 3.670775 4.346705 19 C 10.393929 8.972060 8.928114 8.919972 9.263386 20 C 7.399987 5.369005 5.282848 4.933551 5.478302 21 C 8.386627 6.411886 6.528377 6.146314 6.769076 22 C 9.268717 7.492010 7.594973 7.344614 7.885200 23 C 9.275046 7.683406 7.629075 7.543388 7.934278 24 C 8.392707 6.839685 6.597965 6.599050 6.872940 25 C 7.414254 5.641181 5.342742 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751897 3.587976 2.534604 3.622778 3.664327 28 C 4.416128 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676390 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874321 5.925275 34 H 4.413546 2.665743 1.923669 2.470586 3.066013 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747487 5.877041 4.951741 5.671676 37 H 8.625544 6.564918 6.820716 6.312899 7.046796 38 H 10.103844 8.352774 8.556531 8.275335 8.863584 39 H 8.645540 7.296850 6.939100 7.074749 7.214821 40 H 6.868801 5.155107 4.627091 4.613641 4.791242 41 H 4.046703 3.828658 2.726203 3.862672 3.817610 42 H 5.547964 6.138367 5.438428 6.176510 6.056794 43 H 5.013811 5.081043 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732847 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764667 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907454 9.546682 30 C 5.875430 8.224403 7.967953 12.731050 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955806 7.073275 8.927372 7.172772 33 H 5.731593 7.623520 7.225563 11.306786 8.092713 34 H 2.423631 4.173432 3.158319 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940728 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888079 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616715 43 H 6.521785 8.787394 8.671920 13.627367 9.876298 44 H 3.380031 5.139834 5.009018 9.885453 6.130865 45 H 2.556541 3.927158 3.540190 8.132906 4.485796 46 H 2.766994 4.796204 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435817 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036478 9.077453 9.031273 7.922563 6.712388 27 C 8.698280 9.605502 9.359302 8.137004 7.052973 28 C 10.081531 10.988729 10.717730 9.473253 8.413846 29 C 10.846829 11.853706 11.708772 10.518604 9.377764 30 C 10.332353 11.439381 11.457456 10.361841 9.131773 31 C 8.978987 10.110012 10.189889 9.146948 7.885049 32 H 7.948451 8.400357 8.132907 7.369520 6.859038 33 H 9.105687 10.072791 10.137518 9.239046 8.180502 34 H 5.103341 5.998941 5.846432 4.729970 3.535821 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932191 4.252797 5.275705 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663089 7.389025 6.406318 42 H 11.923899 12.919674 12.745668 11.534794 10.415947 43 H 11.065117 12.224342 12.325167 11.275108 10.012324 44 H 7.095363 8.254095 8.567408 7.791193 6.554822 45 H 5.426150 6.526812 6.825768 6.107348 4.917485 46 H 6.440751 7.428331 7.307564 6.150640 4.920072 47 H 6.779487 7.936261 8.091763 7.127057 5.814710 48 H 7.831981 8.935015 8.935037 7.822234 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627983 5.616685 6.436699 7.198456 7.208000 33 H 3.174157 3.707429 4.121303 4.109429 3.623703 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220648 37 H 8.340757 9.143976 10.514595 11.166466 10.527501 38 H 10.055776 10.629490 12.015082 12.850792 12.390357 39 H 8.144736 8.174153 9.455692 10.593224 10.578460 40 H 5.893495 6.117424 7.455300 8.467903 8.313840 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995525 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653433 4.731987 5.436512 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163172 0.000000 34 H 4.434974 5.040314 4.990437 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760482 8.544699 5.216189 5.207827 37 H 9.150414 8.403818 9.278497 5.631688 6.818149 38 H 11.044757 9.155411 10.910919 7.022425 8.942672 39 H 9.441222 7.423499 9.517795 5.019207 8.084084 40 H 7.126851 6.494738 7.597358 2.752230 5.630486 41 H 3.369651 5.280838 4.269611 3.172575 4.523807 42 H 3.390748 7.979712 4.876514 6.933496 6.066637 43 H 2.136503 7.996124 4.120423 6.556915 4.579108 44 H 2.813039 5.156231 2.674049 3.644859 2.556626 45 H 4.109387 4.602896 3.785355 2.558479 3.022901 46 H 4.246920 7.426668 6.270242 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749375 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312220 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302913 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804207 10.086098 7.324564 5.426008 42 H 11.096124 12.249517 13.922141 11.567805 9.485745 43 H 9.734638 11.177305 13.144229 11.543741 9.235796 44 H 6.030744 7.107317 9.061386 8.306308 6.113505 45 H 4.832543 5.528713 7.345100 6.678571 4.606655 46 H 5.807123 6.876371 8.453258 6.377334 4.041521 47 H 5.372219 6.965026 8.864983 7.545730 5.158391 48 H 6.703003 8.111956 9.924057 8.087244 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390634 6.054385 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824662 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695053152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000012 -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 3.77D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3632 147. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2461 1408. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000048 0.000000722 0.000000300 2 9 0.000000287 0.000001106 0.000000665 3 9 -0.000000452 0.000000355 -0.000000109 4 8 -0.000000156 -0.000000023 -0.000000175 5 7 0.000000734 -0.000000151 0.000000280 6 7 0.000000764 -0.000000607 0.000000258 7 7 0.000000974 -0.000000543 0.000000399 8 7 -0.000000240 0.000000062 -0.000000081 9 7 -0.000000468 -0.000002021 -0.000001189 10 6 0.000000944 -0.000000777 0.000000191 11 6 0.000000900 -0.000000016 0.000000521 12 6 0.000000476 0.000000146 0.000000368 13 6 0.000000051 0.000000338 0.000000156 14 6 -0.000000197 0.000000649 0.000000180 15 6 -0.000000614 0.000000804 -0.000000018 16 6 -0.000000053 0.000000425 0.000000092 17 6 -0.000000013 0.000000272 0.000000095 18 6 -0.000000126 -0.000000063 -0.000000089 19 6 -0.000000132 -0.000001858 -0.000000760 20 6 -0.000000189 -0.000000487 -0.000000277 21 6 -0.000000049 -0.000000619 -0.000000396 22 6 -0.000000198 -0.000000995 -0.000000492 23 6 -0.000000419 -0.000001237 -0.000000806 24 6 -0.000000458 -0.000001124 -0.000000929 25 6 -0.000000445 -0.000000729 -0.000000551 26 6 -0.000000006 0.000000526 0.000000256 27 6 -0.000000211 0.000000350 0.000000020 28 6 -0.000000243 0.000000524 0.000000100 29 6 -0.000000114 0.000000918 0.000000332 30 6 0.000000096 0.000001095 0.000000502 31 6 0.000000138 0.000000904 0.000000479 32 1 0.000001016 -0.000001132 0.000000115 33 1 0.000000915 0.000000182 0.000000655 34 1 -0.000000168 -0.000000155 -0.000000142 35 1 -0.000000046 0.000000929 0.000000386 36 1 0.000000041 0.000000265 0.000000134 37 1 0.000000140 -0.000000448 -0.000000127 38 1 0.000000041 -0.000001174 -0.000000474 39 1 -0.000000596 -0.000001359 -0.000000935 40 1 -0.000000523 -0.000000618 -0.000000571 41 1 -0.000000318 0.000000051 -0.000000172 42 1 -0.000000146 0.000001042 0.000000373 43 1 0.000000199 0.000001384 0.000000731 44 1 0.000000640 0.000000461 0.000000568 45 1 0.000000528 0.000000059 0.000000366 46 1 -0.000000793 0.000000537 -0.000000243 47 1 -0.000000788 0.000001031 -0.000000017 48 1 -0.000000677 0.000000998 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002021 RMS 0.000000606 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 0.000000035 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= 1.91D-11 DEPred=-5.79D-12 R=-3.30D+00 Trust test=-3.30D+00 RLast= 5.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-2.38111350D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 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D30 0.92915 0.00000 0.00000 0.00001 0.00001 0.92916 D31 3.04369 0.00000 0.00000 0.00001 0.00001 3.04370 D32 -1.12534 0.00000 0.00000 0.00001 0.00001 -1.12533 D33 3.05757 0.00000 0.00000 0.00001 0.00001 3.05758 D34 -1.11107 0.00000 0.00000 0.00001 0.00001 -1.11106 D35 1.00308 0.00000 0.00000 0.00001 0.00001 1.00309 D36 -1.13879 -0.00000 0.00000 0.00001 0.00001 -1.13878 D37 0.97575 -0.00000 0.00000 0.00001 0.00001 0.97576 D38 3.08990 0.00000 0.00000 0.00001 0.00001 3.08991 D39 -1.05793 0.00000 0.00000 0.00000 0.00000 -1.05793 D40 1.07178 0.00000 0.00000 0.00000 0.00000 1.07178 D41 3.13584 -0.00000 0.00000 0.00000 0.00000 3.13584 D42 3.11586 0.00000 0.00000 0.00000 0.00000 3.11586 D43 -1.03762 0.00000 0.00000 0.00000 0.00000 -1.03762 D44 1.02644 -0.00000 0.00000 0.00000 0.00000 1.02645 D45 1.00841 -0.00000 0.00000 0.00000 0.00000 1.00841 D46 3.13812 0.00000 0.00000 0.00000 0.00000 3.13812 D47 -1.08101 -0.00000 0.00000 0.00000 0.00000 -1.08101 D48 -0.01089 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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=-1.013918D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979389 6.699118 2 9 0 -1.993586 10.817057 2.790058 3 9 0 2.391082 9.345649 -0.041698 4 8 0 1.083796 8.428310 4.480285 5 7 0 1.110952 11.214349 5.090829 6 7 0 2.125216 10.941051 5.939607 7 7 0 2.681773 12.650531 4.565858 8 7 0 -0.489283 7.380107 6.492276 9 7 0 3.766233 4.199925 11.972469 10 6 0 3.039711 11.827074 5.584908 11 6 0 1.460307 12.231187 4.281568 12 6 0 -0.109733 10.439015 5.114067 13 6 0 -0.053226 9.196318 4.182439 14 6 0 -1.352498 8.344417 4.379583 15 6 0 -1.369603 7.119273 3.455852 16 6 0 -1.475248 7.895610 5.810156 17 6 0 -2.183636 7.277656 8.054228 18 6 0 -0.864002 7.030441 7.772137 19 6 0 2.981161 4.681982 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110535 6.363065 10.063675 22 6 0 0.820062 5.787237 10.912892 23 6 0 2.016352 5.273841 10.389998 24 6 0 2.265930 5.345779 9.012361 25 6 0 1.325519 5.921014 8.171985 26 6 0 0.071675 9.646019 2.730613 27 6 0 1.188210 9.284998 1.974456 28 6 0 1.302801 9.709728 0.659453 29 6 0 0.338856 10.493384 0.044095 30 6 0 -0.779688 10.860659 0.785681 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997087 11.884013 6.085693 33 1 0 0.802706 12.631588 3.522674 34 1 0 0.898810 7.980882 5.329979 35 1 0 -2.210899 8.979278 4.143883 36 1 0 -2.733830 7.070001 8.960797 37 1 0 -1.020616 6.776510 10.485655 38 1 0 0.630900 5.740013 11.979866 39 1 0 3.190895 4.948741 8.607951 40 1 0 1.514024 5.969850 7.105424 41 1 0 1.960924 8.672309 2.421531 42 1 0 0.461936 10.806432 -0.986569 43 1 0 -1.566283 11.471868 0.357106 44 1 0 -0.941655 11.087914 4.835977 45 1 0 -0.251921 10.115135 6.146431 46 1 0 -0.489819 6.497029 3.635494 47 1 0 -2.264908 6.519237 3.637489 48 1 0 -1.371357 7.427246 2.407449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927237 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795710 0.000000 5 N 5.446905 3.884527 5.610135 2.852282 0.000000 6 N 5.938297 5.186479 6.196128 3.086752 1.350499 7 N 7.632936 5.326733 5.677704 4.515307 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384772 9 N 9.349247 12.699553 13.141908 9.011523 10.178882 10 C 7.218610 5.845118 6.183598 4.073989 2.083184 11 C 6.596198 4.019172 5.280464 3.826633 1.345701 12 C 4.088689 3.015433 5.833647 2.422628 1.446290 13 C 4.036800 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715557 3.808707 5.597531 2.963480 5.059245 16 C 1.737249 4.233736 7.162075 2.932752 4.268476 17 C 1.714649 6.346256 9.526209 4.977267 5.927360 18 C 2.543235 6.358894 8.775636 4.072376 5.347424 19 C 8.188894 11.583014 12.242485 7.976889 9.179140 20 C 3.982879 7.642660 9.472171 4.749097 6.060093 21 C 4.699298 8.734382 10.829241 6.071730 7.053806 22 C 6.073852 9.959726 11.624691 6.958682 7.964583 23 C 6.764698 10.225749 11.204478 6.763509 8.011903 24 C 6.297186 9.316406 9.899020 5.607063 7.152098 25 C 4.981851 7.997052 8.962596 4.469185 6.128536 26 C 5.267916 2.374904 3.627062 2.359779 3.018340 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035932 4.683779 29 C 7.843983 3.617370 2.352932 4.949672 5.156108 30 C 6.931673 2.343710 3.610207 4.799895 4.715285 31 C 5.611304 1.354449 4.068829 3.688062 3.682867 32 H 8.006221 6.920099 6.824036 4.796507 3.125377 33 H 6.777307 3.412990 5.101479 4.320136 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249232 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257163 10.606046 6.041049 6.850885 37 H 4.423488 8.746137 11.360692 6.574304 7.303571 38 H 6.770154 10.822055 12.673471 7.979710 8.812357 39 H 7.122450 9.755196 9.735960 5.795247 7.480250 40 H 4.926378 7.377068 7.952773 3.622220 5.632569 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994052 6.125552 43 H 7.374025 2.555508 4.510054 5.769469 5.444450 44 H 4.150909 2.316400 6.159086 3.361913 2.072228 45 H 3.497173 3.845950 6.772778 2.721316 2.044502 46 H 4.208566 4.651744 5.471377 2.630548 5.189757 47 H 3.463582 4.388965 6.572920 3.945718 5.962609 48 H 4.611342 3.467619 4.882064 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452120 6.445468 0.000000 9 N 9.194082 11.289229 7.632528 0.000000 10 C 1.321798 1.358184 5.749142 9.975078 0.000000 11 C 2.203554 1.322366 5.676364 11.356427 2.087228 12 C 2.434862 3.603310 3.376454 10.049231 3.473816 13 C 3.298082 4.422535 2.970542 10.011832 4.295818 14 C 4.612015 5.903615 2.477601 10.051375 5.733516 15 C 5.743587 6.945544 3.172203 10.364949 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038070 8.044173 2.306734 7.760540 7.353781 18 C 5.252281 7.378222 1.378668 6.862484 6.559773 19 C 8.260731 10.412963 6.486681 1.163207 9.126258 20 C 5.642883 7.882520 2.462903 5.393134 6.868959 21 C 6.554729 8.806543 3.732654 4.832391 7.735554 22 C 7.280026 9.531821 4.877854 3.510297 8.354273 23 C 7.206601 9.422258 5.089872 2.592218 8.190300 24 C 6.385036 8.561759 4.252119 3.510859 7.372472 25 C 5.551917 7.754352 2.871216 4.833520 6.671803 26 C 4.023902 4.382674 4.427092 11.345555 4.659747 27 C 4.398058 4.502545 5.182016 11.509320 4.788065 28 C 5.483845 5.080344 6.531503 12.822276 5.635612 29 C 6.176452 5.530722 7.208145 13.915483 6.306660 30 C 5.916746 5.429097 6.690576 13.790396 6.209215 31 C 4.909435 4.874146 5.366030 12.572105 5.435009 32 H 2.101052 2.151162 6.370087 9.682595 1.081941 33 H 3.232416 2.149299 6.169751 12.299369 3.147101 34 H 3.261643 5.056527 1.907529 8.163359 4.409267 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908180 8.932333 3.350784 7.717404 8.207323 37 H 6.921431 9.124462 4.073539 5.635896 8.124763 38 H 8.109778 10.340641 5.835954 3.493171 9.151512 39 H 6.645562 8.712938 4.891965 3.494528 7.514858 40 H 5.142521 7.241860 2.525473 5.647407 6.240734 41 H 4.189396 4.576463 4.923847 10.699616 4.596006 42 H 7.124363 6.257622 8.281162 14.916467 7.132387 43 H 6.713662 6.094984 7.452701 14.704882 6.976480 44 H 3.262708 3.955245 4.086050 10.978986 4.118073 45 H 2.525014 4.187243 2.767007 9.223773 3.752451 46 H 5.647714 6.984995 2.990156 9.638248 6.683350 47 H 6.642693 7.932484 3.470410 10.546362 7.752713 48 H 6.086788 6.954805 4.179245 11.326961 6.993730 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392792 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901005 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969525 2.522588 1.504339 2.481252 17 C 7.214482 4.789552 4.817745 3.915583 4.672558 18 C 6.680886 4.387782 4.270166 3.670775 4.346705 19 C 10.393948 8.972061 8.928115 8.919971 9.263382 20 C 7.399993 5.369001 5.282846 4.933550 5.478300 21 C 8.386606 6.411863 6.528364 6.146310 6.769079 22 C 9.268703 7.491991 7.594963 7.344611 7.885201 23 C 9.275062 7.683405 7.629074 7.543387 7.934274 24 C 8.392751 6.839702 6.597976 6.599052 6.872931 25 C 7.414296 5.641200 5.342755 5.237076 5.562501 26 C 3.319165 2.518453 1.525002 2.538019 2.997949 27 C 3.751911 3.587975 2.534604 3.622778 3.664329 28 C 4.416139 4.729767 3.809702 4.770121 4.655325 29 C 4.715272 5.090069 4.354538 5.125933 5.093481 30 C 4.372316 4.400176 3.851719 4.424445 4.634197 31 C 3.676386 3.114031 2.564716 3.127938 3.614974 32 H 3.132195 4.460723 5.220260 6.637591 7.643309 33 H 1.081055 2.858750 3.601248 4.874324 5.925286 34 H 4.413563 2.665744 1.923670 2.470586 3.066010 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131655 5.747476 5.877038 4.951741 5.671681 37 H 8.625496 6.564877 6.820693 6.312891 7.046802 38 H 10.103813 8.352745 8.556515 8.275330 8.863588 39 H 8.645608 7.296881 6.939120 7.074753 7.214809 40 H 6.868871 5.155146 4.627117 4.613646 4.791227 41 H 4.046723 3.828657 2.726203 3.862673 3.817611 42 H 5.547967 6.138368 5.438428 6.176510 6.056796 43 H 5.013803 5.081043 4.701132 5.099703 5.346587 44 H 2.717326 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178950 46 H 6.091056 4.227280 2.788534 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882899 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597312 2.535712 1.469441 4.229928 0.000000 21 C 4.722664 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452352 2.424894 23 C 6.327708 5.206822 4.270279 1.429011 2.800917 24 C 5.545463 4.944573 3.764667 2.452433 2.425319 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290604 6.763101 27 C 4.872063 7.236187 6.550397 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546681 30 C 5.875430 8.224400 7.967951 12.731051 9.097488 31 C 4.534315 6.862764 6.616149 11.491817 7.770045 32 H 6.777148 7.955815 7.073291 8.927411 7.172794 33 H 5.731591 7.623504 7.225559 11.306802 8.092715 34 H 2.423632 4.173432 3.158319 7.100100 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829013 2.741459 2.729870 4.583061 2.163391 38 H 6.866424 5.069180 4.648109 2.675454 3.408064 39 H 6.187453 5.883539 4.634031 2.675956 3.408612 40 H 3.784444 4.035254 2.687819 4.592467 2.152602 41 H 4.888079 7.130898 6.269364 9.753095 6.897771 42 H 7.643366 10.059191 9.629701 13.924449 10.616715 43 H 6.521784 8.787391 8.671918 13.627368 9.876296 44 H 3.380023 5.139818 5.009007 9.885450 6.130856 45 H 2.556540 3.927149 3.540183 8.132904 4.485791 46 H 2.766994 4.796208 4.187644 8.573817 5.083993 47 H 2.690436 4.482119 4.395359 9.435812 5.582033 48 H 3.436360 5.706863 5.403216 10.241550 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036466 9.077443 9.031273 7.922574 6.712400 27 C 8.698269 9.605493 9.359303 8.137016 7.052985 28 C 10.081521 10.988720 10.717731 9.473264 8.413857 29 C 10.846818 11.853697 11.708772 10.518614 9.377775 30 C 10.332342 11.439371 11.457456 10.361851 9.131784 31 C 8.978974 10.110002 10.189889 9.146958 7.885060 32 H 7.948444 8.400358 8.132942 7.369586 6.859099 33 H 9.105662 10.072773 10.137530 9.239085 8.180539 34 H 5.103331 5.998933 5.846432 4.729982 3.535836 35 H 6.804413 8.074362 8.403206 7.546283 6.171291 36 H 2.932196 4.252799 5.275702 5.288970 4.291936 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875421 3.411257 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247782 9.040377 8.663090 7.389037 6.406331 42 H 11.923888 12.919665 12.745668 11.534805 10.415958 43 H 11.065105 12.224332 12.325167 11.275117 10.012334 44 H 7.095335 8.254073 8.567404 7.791206 6.554836 45 H 5.426123 6.526791 6.825764 6.107363 4.917503 46 H 6.440754 7.428332 7.307559 6.150628 4.920060 47 H 6.779496 7.936267 8.091759 7.127043 5.814696 48 H 7.831982 8.935015 8.935033 7.822226 6.540011 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627970 5.616666 6.436674 7.198431 7.207979 33 H 3.174176 3.707460 4.121335 4.109451 3.623712 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600774 10.033371 9.220645 37 H 8.340735 9.143956 10.514575 11.166445 10.527479 38 H 10.055760 10.629475 12.015067 12.850777 12.390341 39 H 8.144756 8.174174 9.455713 10.593244 10.578478 40 H 5.893519 6.117450 7.455323 8.467925 8.313861 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995529 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324187 3.653436 4.731991 5.436515 5.219839 47 H 4.007345 4.726430 5.637063 5.957006 5.402466 48 H 2.666408 3.192195 3.926365 4.232196 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472040 0.000000 33 H 3.117172 4.163172 0.000000 34 H 4.434974 5.040323 4.990456 0.000000 35 H 2.835357 7.123707 4.775676 3.474753 0.000000 36 H 7.860921 8.760490 8.544678 5.216188 5.207827 37 H 9.150392 8.403785 9.278445 5.631670 6.818140 38 H 11.044741 9.155394 10.910885 7.022412 8.942667 39 H 9.441241 7.423593 9.517858 5.019226 8.084090 40 H 7.126872 6.494827 7.597422 2.752262 5.630492 41 H 3.369651 5.280822 4.269646 3.172574 4.523807 42 H 3.390748 7.979684 4.876535 6.933496 6.066636 43 H 2.136503 7.996103 4.120423 6.556915 4.579106 44 H 2.813042 5.156232 2.674039 3.644859 2.556623 45 H 4.109389 4.602900 3.785350 2.558478 3.022907 46 H 4.246923 7.426668 6.270260 2.646013 3.063027 47 H 4.426128 8.601576 6.839903 3.874279 2.512201 48 H 3.062288 7.887487 5.749388 3.741838 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312235 0.000000 38 H 4.712223 2.456521 0.000000 39 H 6.302905 4.960175 4.306913 0.000000 40 H 4.764137 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804188 10.086084 7.324587 5.426035 42 H 11.096122 12.249496 13.922126 11.567824 9.485766 43 H 9.734635 11.177283 13.144213 11.543759 9.235816 44 H 6.030727 7.107271 9.061353 8.306334 6.113536 45 H 4.832533 5.528668 7.345068 6.678599 4.606693 46 H 5.807128 6.876377 8.453262 6.377317 4.041500 47 H 5.372228 6.965043 8.864995 7.545709 5.158364 48 H 6.703008 8.111959 9.924059 8.087233 5.702665 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538488 0.000000 45 H 4.566542 7.201887 6.089709 1.771813 0.000000 46 H 3.494523 6.390638 6.054389 4.766711 4.410452 47 H 4.896114 6.870054 5.981434 4.905118 4.824665 48 H 3.557314 5.128277 4.538819 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693244915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000019 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 1848. 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 3.77D-15 for 1848. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2799 368. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000712 0.000000317 2 9 0.000000350 0.000001087 0.000000667 3 9 -0.000000423 0.000000341 -0.000000117 4 8 -0.000000140 -0.000000066 -0.000000026 5 7 0.000000760 -0.000000134 0.000000477 6 7 0.000000643 -0.000000570 0.000000076 7 7 0.000001126 -0.000000447 0.000000411 8 7 -0.000000151 0.000000043 -0.000000065 9 7 -0.000000371 -0.000002075 -0.000001106 10 6 0.000000939 -0.000000781 0.000000279 11 6 0.000000804 -0.000000254 0.000000412 12 6 0.000000521 0.000000260 0.000000387 13 6 0.000000004 0.000000287 0.000000160 14 6 -0.000000167 0.000000654 0.000000155 15 6 -0.000000666 0.000000824 -0.000000042 16 6 -0.000000211 0.000000473 0.000000141 17 6 -0.000000028 0.000000260 0.000000104 18 6 -0.000000121 -0.000000044 -0.000000145 19 6 -0.000000532 -0.000001611 -0.000001107 20 6 -0.000000196 -0.000000478 -0.000000382 21 6 -0.000000028 -0.000000677 -0.000000246 22 6 -0.000000058 -0.000001083 -0.000000518 23 6 -0.000000236 -0.000001331 -0.000000747 24 6 -0.000000439 -0.000001144 -0.000000655 25 6 -0.000000383 -0.000000718 -0.000000550 26 6 -0.000000027 0.000000538 0.000000180 27 6 -0.000000220 0.000000344 0.000000038 28 6 -0.000000264 0.000000550 0.000000059 29 6 -0.000000103 0.000000895 0.000000327 30 6 0.000000064 0.000001098 0.000000563 31 6 0.000000113 0.000000905 0.000000463 32 1 0.000001031 -0.000001123 0.000000131 33 1 0.000000924 0.000000207 0.000000622 34 1 -0.000000163 -0.000000110 -0.000000190 35 1 -0.000000020 0.000000933 0.000000390 36 1 -0.000000012 0.000000275 0.000000124 37 1 0.000000112 -0.000000488 -0.000000122 38 1 0.000000001 -0.000001184 -0.000000525 39 1 -0.000000627 -0.000001301 -0.000000953 40 1 -0.000000495 -0.000000600 -0.000000565 41 1 -0.000000340 0.000000060 -0.000000174 42 1 -0.000000148 0.000001052 0.000000360 43 1 0.000000206 0.000001390 0.000000719 44 1 0.000000642 0.000000450 0.000000613 45 1 0.000000525 0.000000035 0.000000303 46 1 -0.000000779 0.000000534 -0.000000236 47 1 -0.000000772 0.000001033 -0.000000024 48 1 -0.000000678 0.000000977 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002075 RMS 0.000000605 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 0.000000033 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= 5.46D-12 DEPred=-1.01D-11 R=-5.38D-01 Trust test=-5.38D-01 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-2.20928286D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 -0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11911 -0.00000 0.00000 -0.00000 -0.00000 2.11911 A80 2.08132 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08307 -0.00000 0.00000 -0.00000 -0.00000 2.08307 A82 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 A83 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14198 -0.00000 0.00000 -0.00000 -0.00000 3.14198 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11675 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11245 0.00000 0.00000 -0.00000 -0.00000 -3.11245 D5 1.28153 0.00000 0.00000 -0.00000 -0.00000 1.28153 D6 -0.82131 -0.00000 0.00000 -0.00000 -0.00000 -0.82131 D7 -2.92051 0.00000 0.00000 -0.00000 -0.00000 -2.92051 D8 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11642 0.00000 0.00000 -0.00000 -0.00000 3.11642 D10 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D11 -3.13235 -0.00000 0.00000 -0.00000 -0.00000 -3.13235 D12 -3.11433 -0.00000 0.00000 0.00000 0.00000 -3.11433 D13 0.03879 0.00000 0.00000 0.00000 0.00000 0.03879 D14 -1.55499 -0.00000 0.00000 -0.00001 -0.00001 -1.55501 D15 2.58201 -0.00000 0.00000 -0.00001 -0.00001 2.58200 D16 0.54352 -0.00000 0.00000 -0.00001 -0.00001 0.54351 D17 1.55413 -0.00000 0.00000 -0.00002 -0.00002 1.55411 D18 -0.59205 -0.00000 0.00000 -0.00002 -0.00002 -0.59207 D19 -2.63054 -0.00000 0.00000 -0.00002 -0.00002 -2.63056 D20 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D25 3.13150 -0.00000 0.00000 -0.00000 -0.00000 3.13150 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12396 D28 0.01391 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 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0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-9.643777D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965473 7.979386 6.699118 2 9 0 -1.993587 10.817062 2.790058 3 9 0 2.391072 9.345639 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110959 11.214345 5.090830 6 7 0 2.125212 10.941048 5.939622 7 7 0 2.681800 12.650505 4.565857 8 7 0 -0.489284 7.380113 6.492279 9 7 0 3.766240 4.199939 11.972470 10 6 0 3.039719 11.827058 5.584922 11 6 0 1.460333 12.231167 4.281558 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277651 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981167 4.681994 11.262305 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110551 6.363033 10.063671 22 6 0 0.820048 5.787207 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265950 5.345821 9.012366 25 6 0 1.325537 5.921053 8.171990 26 6 0 0.071671 9.646019 2.730611 27 6 0 1.188203 9.284994 1.974452 28 6 0 1.302793 9.709722 0.659448 29 6 0 0.338849 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997089 11.883996 6.085716 33 1 0 0.802744 12.631564 3.522651 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979286 4.143888 36 1 0 -2.733834 7.069993 8.960795 37 1 0 -1.020647 6.776447 10.485649 38 1 0 0.630873 5.739957 11.979859 39 1 0 3.190928 4.948812 8.607959 40 1 0 1.514054 5.969914 7.105433 41 1 0 1.960917 8.672304 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566286 11.471869 0.357104 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489829 6.497034 3.635493 47 1 0 -2.264918 6.519244 3.637494 48 1 0 -1.371370 7.427251 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927242 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795711 0.000000 5 N 5.446912 3.884532 5.610138 2.852276 0.000000 6 N 5.938295 5.186486 6.196150 3.086756 1.350499 7 N 7.632945 5.326745 5.677700 4.515292 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349247 12.699552 13.141906 9.011521 10.178869 10 C 7.218611 5.845128 6.183615 4.073984 2.083184 11 C 6.596211 4.019183 5.280449 3.826615 1.345701 12 C 4.088698 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008576 5.879165 2.439818 3.848501 15 C 3.715551 3.808705 5.597530 2.963482 5.059244 16 C 1.737249 4.233738 7.162075 2.932752 4.268475 17 C 1.714649 6.346261 9.526209 4.977269 5.927365 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242484 7.976887 9.179128 20 C 3.982879 7.642662 9.472171 4.749097 6.060089 21 C 4.699297 8.734394 10.829250 6.071741 7.053826 22 C 6.073851 9.959736 11.624699 6.958691 7.964597 23 C 6.764699 10.225749 11.204477 6.763508 8.011893 24 C 6.297188 9.316397 9.899009 5.607050 7.152064 25 C 4.981853 7.997042 8.962585 4.469170 6.128502 26 C 5.267918 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611307 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920110 6.824062 4.796505 3.125377 33 H 6.777327 3.413001 5.101442 4.320113 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249224 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746159 11.360710 6.574324 7.303613 38 H 6.770153 10.822071 12.673485 7.979725 8.812385 39 H 7.122453 9.755179 9.735940 5.795225 7.480198 40 H 4.926382 7.377049 7.952751 3.622189 5.632510 41 H 6.561040 4.513746 2.589579 2.251080 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150926 2.316398 6.159082 3.361913 2.072229 45 H 3.497179 3.845946 6.772779 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463572 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452109 6.445456 0.000000 9 N 9.194062 11.289198 7.632529 0.000000 10 C 1.321798 1.358184 5.749128 9.975046 0.000000 11 C 2.203554 1.322366 5.676356 11.356406 2.087228 12 C 2.434862 3.603310 3.376454 10.049230 3.473816 13 C 3.298086 4.422531 2.970542 10.011832 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733515 15 C 5.743590 6.945539 3.172206 10.364954 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038065 8.044177 2.306733 7.760541 7.353777 18 C 5.252272 7.378216 1.378668 6.862484 6.559763 19 C 8.260712 10.412934 6.486681 1.163207 9.126228 20 C 5.642871 7.882507 2.462903 5.393135 6.868943 21 C 6.554742 8.806560 3.732658 4.832391 7.735565 22 C 7.280034 9.531830 4.877856 3.510297 8.354278 23 C 7.206584 9.422235 5.089873 2.592218 8.190274 24 C 6.384992 8.561705 4.252117 3.510859 7.372417 25 C 5.551873 7.754301 2.871213 4.833520 6.671750 26 C 4.023914 4.382675 4.427092 11.345554 4.659757 27 C 4.398076 4.502541 5.182016 11.509318 4.788078 28 C 5.483865 5.080343 6.531503 12.822275 5.635629 29 C 6.176470 5.530729 7.208145 13.915481 6.306679 30 C 5.916761 5.429108 6.690577 13.790395 6.209232 31 C 4.909447 4.874154 5.366030 12.572104 5.435022 32 H 2.101052 2.151162 6.370071 9.682556 1.081941 33 H 3.232416 2.149299 6.169745 12.299351 3.147101 34 H 3.261640 5.056510 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908175 8.932340 3.350784 7.717407 8.207320 37 H 6.921466 9.124506 4.073545 5.635895 8.124800 38 H 8.109800 10.340667 5.835957 3.493170 9.151533 39 H 6.645499 8.712857 4.891962 3.494528 7.514778 40 H 5.142451 7.241780 2.525468 5.647407 6.240653 41 H 4.189414 4.576451 4.923846 10.699614 4.596015 42 H 7.124382 6.257630 8.281162 14.916466 7.132408 43 H 6.713675 6.094999 7.452702 14.704881 6.976497 44 H 3.262706 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752448 46 H 5.647718 6.984985 2.990160 9.638254 6.683348 47 H 6.642694 7.932480 3.470413 10.546367 7.752711 48 H 6.086795 6.954802 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900999 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789562 4.817748 3.915583 4.672554 18 C 6.680886 4.387788 4.270168 3.670775 4.346705 19 C 10.393930 8.972060 8.928114 8.919972 9.263386 20 C 7.399987 5.369005 5.282848 4.933551 5.478301 21 C 8.386627 6.411886 6.528377 6.146314 6.769076 22 C 9.268717 7.492009 7.594973 7.344614 7.885200 23 C 9.275047 7.683406 7.629075 7.543388 7.934277 24 C 8.392709 6.839685 6.597965 6.599050 6.872939 25 C 7.414255 5.641182 5.342743 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751897 3.587976 2.534604 3.622778 3.664327 28 C 4.416128 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874321 5.925275 34 H 4.413546 2.665743 1.923669 2.470586 3.066013 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747486 5.877041 4.951741 5.671676 37 H 8.625543 6.564917 6.820716 6.312899 7.046796 38 H 10.103843 8.352773 8.556531 8.275335 8.863584 39 H 8.645542 7.296851 6.939101 7.074749 7.214821 40 H 6.868803 5.155108 4.627092 4.613641 4.791242 41 H 4.046704 3.828658 2.726203 3.862672 3.817610 42 H 5.547964 6.138367 5.438428 6.176510 6.056794 43 H 5.013810 5.081043 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811385 4.223508 45 H 3.299565 1.091280 2.177376 2.732847 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403227 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764667 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519816 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907454 9.546682 30 C 5.875430 8.224403 7.967953 12.731051 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955806 7.073276 8.927373 7.172773 33 H 5.731593 7.623520 7.225563 11.306787 8.092714 34 H 2.423631 4.173432 3.158320 7.100099 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940728 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888079 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924448 10.616715 43 H 6.521785 8.787394 8.671920 13.627367 9.876298 44 H 3.380031 5.139834 5.009018 9.885453 6.130865 45 H 2.556541 3.927158 3.540190 8.132906 4.485797 46 H 2.766994 4.796204 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435816 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036478 9.077453 9.031273 7.922564 6.712389 27 C 8.698280 9.605502 9.359302 8.137005 7.052973 28 C 10.081531 10.988729 10.717731 9.473254 8.413846 29 C 10.846829 11.853706 11.708772 10.518604 9.377764 30 C 10.332353 11.439381 11.457456 10.361841 9.131774 31 C 8.978987 10.110012 10.189889 9.146949 7.885050 32 H 7.948451 8.400358 8.132908 7.369522 6.859040 33 H 9.105687 10.072791 10.137519 9.239047 8.180503 34 H 5.103341 5.998941 5.846432 4.729971 3.535822 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932191 4.252797 5.275705 5.288976 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663089 7.389025 6.406318 42 H 11.923899 12.919674 12.745668 11.534795 10.415948 43 H 11.065117 12.224342 12.325167 11.275108 10.012324 44 H 7.095362 8.254095 8.567408 7.791194 6.554823 45 H 5.426150 6.526812 6.825768 6.107349 4.917486 46 H 6.440751 7.428331 7.307564 6.150640 4.920072 47 H 6.779487 7.936261 8.091763 7.127056 5.814709 48 H 7.831980 8.935015 8.935037 7.822234 6.540018 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627983 5.616685 6.436698 7.198456 7.208000 33 H 3.174157 3.707429 4.121303 4.109429 3.623703 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220647 37 H 8.340757 9.143976 10.514594 11.166466 10.527501 38 H 10.055775 10.629490 12.015082 12.850792 12.390357 39 H 8.144737 8.174153 9.455693 10.593225 10.578460 40 H 5.893496 6.117425 7.455301 8.467904 8.313841 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995525 4.059895 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653433 4.731987 5.436512 5.219836 47 H 4.007344 4.726429 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163172 0.000000 34 H 4.434974 5.040314 4.990438 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760482 8.544698 5.216189 5.207826 37 H 9.150414 8.403817 9.278496 5.631688 6.818149 38 H 11.044757 9.155411 10.910919 7.022425 8.942672 39 H 9.441223 7.423502 9.517797 5.019208 8.084084 40 H 7.126852 6.494741 7.597359 2.752231 5.630486 41 H 3.369651 5.280838 4.269611 3.172575 4.523807 42 H 3.390748 7.979712 4.876514 6.933496 6.066637 43 H 2.136503 7.996124 4.120423 6.556915 4.579108 44 H 2.813039 5.156231 2.674049 3.644859 2.556626 45 H 4.109387 4.602896 3.785355 2.558479 3.022901 46 H 4.246920 7.426668 6.270243 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749375 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312220 0.000000 38 H 4.712218 2.456520 0.000000 39 H 6.302913 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804207 10.086098 7.324565 5.426009 42 H 11.096124 12.249516 13.922141 11.567806 9.485746 43 H 9.734638 11.177304 13.144228 11.543741 9.235797 44 H 6.030744 7.107316 9.061385 8.306309 6.113506 45 H 4.832543 5.528712 7.345099 6.678572 4.606657 46 H 5.807124 6.876371 8.453258 6.377333 4.041520 47 H 5.372219 6.965026 8.864983 7.545729 5.158390 48 H 6.703003 8.111956 9.924057 8.087244 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494520 6.390634 6.054386 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824662 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1694993633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.44D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2654 427. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2411 569. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000020 0.000000701 0.000000309 2 9 0.000000272 0.000001111 0.000000676 3 9 -0.000000469 0.000000360 -0.000000096 4 8 -0.000000136 -0.000000026 -0.000000198 5 7 0.000000560 -0.000000131 0.000000156 6 7 0.000000937 -0.000000665 0.000000435 7 7 0.000000844 -0.000000659 0.000000433 8 7 -0.000000176 0.000000058 -0.000000138 9 7 -0.000000408 -0.000002058 -0.000001134 10 6 0.000000944 -0.000000679 0.000000085 11 6 0.000001139 0.000000143 0.000000521 12 6 0.000000405 0.000000044 0.000000353 13 6 0.000000060 0.000000331 0.000000172 14 6 -0.000000186 0.000000645 0.000000203 15 6 -0.000000609 0.000000803 -0.000000010 16 6 -0.000000157 0.000000463 0.000000037 17 6 -0.000000047 0.000000287 0.000000069 18 6 -0.000000199 -0.000000077 0.000000026 19 6 -0.000000418 -0.000001681 -0.000001022 20 6 -0.000000181 -0.000000482 -0.000000279 21 6 -0.000000036 -0.000000634 -0.000000329 22 6 -0.000000029 -0.000001067 -0.000000556 23 6 -0.000000318 -0.000001299 -0.000000699 24 6 -0.000000476 -0.000001146 -0.000000743 25 6 -0.000000374 -0.000000766 -0.000000546 26 6 -0.000000010 0.000000528 0.000000277 27 6 -0.000000171 0.000000341 -0.000000017 28 6 -0.000000250 0.000000532 0.000000084 29 6 -0.000000110 0.000000911 0.000000349 30 6 0.000000119 0.000001090 0.000000478 31 6 0.000000113 0.000000933 0.000000454 32 1 0.000000976 -0.000001147 0.000000106 33 1 0.000000902 0.000000159 0.000000669 34 1 -0.000000175 -0.000000161 -0.000000122 35 1 -0.000000044 0.000000933 0.000000385 36 1 0.000000056 0.000000265 0.000000129 37 1 0.000000127 -0.000000434 -0.000000136 38 1 0.000000024 -0.000001158 -0.000000510 39 1 -0.000000632 -0.000001341 -0.000000948 40 1 -0.000000532 -0.000000611 -0.000000600 41 1 -0.000000317 0.000000049 -0.000000165 42 1 -0.000000147 0.000001039 0.000000383 43 1 0.000000200 0.000001382 0.000000737 44 1 0.000000634 0.000000485 0.000000555 45 1 0.000000532 0.000000058 0.000000400 46 1 -0.000000792 0.000000538 -0.000000243 47 1 -0.000000788 0.000001033 -0.000000016 48 1 -0.000000677 0.000001002 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000607 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 0.000000042 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= 1.09D-11 DEPred=-9.64D-12 R=-1.13D+00 Trust test=-1.13D+00 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-3.15637787D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 -0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 -0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 -0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11215 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 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D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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=-1.311183D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965469 7.979391 6.699118 2 9 0 -1.993586 10.817056 2.790058 3 9 0 2.391084 9.345650 -0.041697 4 8 0 1.083797 8.428310 4.480286 5 7 0 1.110950 11.214351 5.090828 6 7 0 2.125217 10.941053 5.939604 7 7 0 2.681768 12.650537 4.565857 8 7 0 -0.489283 7.380106 6.492276 9 7 0 3.766230 4.199920 11.972469 10 6 0 3.039709 11.827079 5.584904 11 6 0 1.460302 12.231191 4.281568 12 6 0 -0.109733 10.439014 5.114067 13 6 0 -0.053225 9.196318 4.182439 14 6 0 -1.352497 8.344416 4.379583 15 6 0 -1.369601 7.119272 3.455852 16 6 0 -1.475247 7.895610 5.810156 17 6 0 -2.183635 7.277658 8.054229 18 6 0 -0.864002 7.030442 7.772138 19 6 0 2.981160 4.681979 11.262304 20 6 0 0.123673 6.433769 8.681939 21 6 0 -0.110533 6.363070 10.063676 22 6 0 0.820064 5.787240 10.912892 23 6 0 2.016351 5.273838 10.389998 24 6 0 2.265926 5.345771 9.012360 25 6 0 1.325516 5.921007 8.171984 26 6 0 0.071676 9.646019 2.730613 27 6 0 1.188212 9.284998 1.974457 28 6 0 1.302803 9.709728 0.659454 29 6 0 0.338858 10.493385 0.044096 30 6 0 -0.779687 10.860659 0.785681 31 6 0 -0.892152 10.436132 2.099934 32 1 0 3.997086 11.884019 6.085687 33 1 0 0.802698 12.631592 3.522677 34 1 0 0.898810 7.980881 5.329979 35 1 0 -2.210898 8.979277 4.143882 36 1 0 -2.733829 7.070003 8.960798 37 1 0 -1.020611 6.776520 10.485657 38 1 0 0.630904 5.740021 11.979867 39 1 0 3.190889 4.948728 8.607949 40 1 0 1.514019 5.969839 7.105423 41 1 0 1.960926 8.672310 2.421532 42 1 0 0.461938 10.806432 -0.986568 43 1 0 -1.566282 11.471867 0.357106 44 1 0 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6.346255 9.526209 4.977267 5.927359 18 C 2.543235 6.358894 8.775636 4.072376 5.347425 19 C 8.188894 11.583014 12.242485 7.976889 9.179143 20 C 3.982879 7.642660 9.472171 4.749097 6.060095 21 C 4.699298 8.734380 10.829239 6.071729 7.053805 22 C 6.073852 9.959724 11.624690 6.958681 7.964582 23 C 6.764698 10.225749 11.204478 6.763509 8.011906 24 C 6.297185 9.316408 9.899022 5.607065 7.152105 25 C 4.981850 7.997053 8.962598 4.469187 6.128543 26 C 5.267915 2.374904 3.627062 2.359779 3.018339 27 C 6.424959 3.624395 2.348501 2.650282 3.666080 28 C 7.595377 4.078214 1.344813 4.035932 4.683778 29 C 7.843982 3.617370 2.352932 4.949672 5.156106 30 C 6.931672 2.343710 3.610207 4.799895 4.715283 31 C 5.611303 1.354449 4.068829 3.688062 3.682865 32 H 8.006222 6.920096 6.824031 4.796508 3.125377 33 H 6.777303 3.412986 5.101484 4.320140 2.136046 34 H 4.099658 4.781322 5.739719 0.977953 3.249234 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448641 7.257162 10.606047 6.041048 6.850884 37 H 4.423488 8.746134 11.360690 6.574301 7.303566 38 H 6.770154 10.822053 12.673468 7.979708 8.812354 39 H 7.122450 9.755199 9.735963 5.795251 7.480261 40 H 4.926377 7.377071 7.952777 3.622225 5.632580 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994052 6.125550 43 H 7.374024 2.555508 4.510054 5.769469 5.444448 44 H 4.150905 2.316400 6.159087 3.361913 2.072228 45 H 3.497171 3.845951 6.772777 2.721315 2.044503 46 H 4.208567 4.651744 5.471378 2.630548 5.189757 47 H 3.463584 4.388966 6.572920 3.945718 5.962609 48 H 4.611343 3.467620 4.882064 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452124 6.445472 0.000000 9 N 9.194088 11.289238 7.632528 0.000000 10 C 1.321798 1.358184 5.749146 9.975087 0.000000 11 C 2.203554 1.322365 5.676367 11.356433 2.087228 12 C 2.434863 3.603310 3.376454 10.049232 3.473816 13 C 3.298081 4.422536 2.970542 10.011833 4.295818 14 C 4.612015 5.903615 2.477601 10.051375 5.733517 15 C 5.743587 6.945545 3.172202 10.364948 6.792520 16 C 4.717502 6.437266 1.305051 8.894116 5.990995 17 C 6.038072 8.044173 2.306734 7.760539 7.353783 18 C 5.252284 7.378224 1.378668 6.862483 6.559777 19 C 8.260737 10.412971 6.486680 1.163207 9.126267 20 C 5.642888 7.882524 2.462903 5.393134 6.868965 21 C 6.554729 8.806543 3.732654 4.832391 7.735555 22 C 7.280028 9.531823 4.877853 3.510297 8.354276 23 C 7.206607 9.422266 5.089872 2.592218 8.190308 24 C 6.385046 8.561771 4.252119 3.510859 7.372485 25 C 5.551928 7.754363 2.871216 4.833519 6.671815 26 C 4.023900 4.382674 4.427093 11.345555 4.659745 27 C 4.398055 4.502546 5.182017 11.509320 4.788063 28 C 5.483841 5.080343 6.531503 12.822276 5.635608 29 C 6.176448 5.530720 7.208145 13.915483 6.306655 30 C 5.916743 5.429094 6.690576 13.790396 6.209211 31 C 4.909433 4.874143 5.366030 12.572105 5.435006 32 H 2.101052 2.151162 6.370091 9.682607 1.081941 33 H 3.232417 2.149299 6.169752 12.299374 3.147101 34 H 3.261646 5.056531 1.907530 8.163359 4.409271 35 H 5.086755 6.131427 3.322087 10.947835 6.144542 36 H 6.908181 8.932332 3.350784 7.717403 8.207324 37 H 6.921428 9.124457 4.073538 5.635896 8.124760 38 H 8.109777 10.340640 5.835953 3.493170 9.151512 39 H 6.645576 8.712954 4.891966 3.494528 7.514876 40 H 5.142535 7.241875 2.525474 5.647407 6.240750 41 H 4.189394 4.576465 4.923847 10.699616 4.596005 42 H 7.124358 6.257619 8.281162 14.916467 7.132382 43 H 6.713659 6.094979 7.452701 14.704882 6.976475 44 H 3.262709 3.955245 4.086049 10.978986 4.118073 45 H 2.525015 4.187244 2.767007 9.223773 3.752451 46 H 5.647714 6.984998 2.990155 9.638246 6.683351 47 H 6.642694 7.932484 3.470410 10.546360 7.752714 48 H 6.086788 6.954805 4.179244 11.326959 6.993729 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392793 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901006 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969525 2.522588 1.504339 2.481252 17 C 7.214481 4.789551 4.817744 3.915583 4.672559 18 C 6.680887 4.387782 4.270166 3.670775 4.346705 19 C 10.393954 8.972061 8.928115 8.919971 9.263380 20 C 7.399996 5.369001 5.282846 4.933550 5.478300 21 C 8.386604 6.411860 6.528363 6.146310 6.769079 22 C 9.268703 7.491989 7.594962 7.344610 7.885201 23 C 9.275067 7.683406 7.629075 7.543386 7.934272 24 C 8.392760 6.839706 6.597978 6.599052 6.872929 25 C 7.414305 5.641204 5.342757 5.237077 5.562499 26 C 3.319165 2.518453 1.525002 2.538019 2.997950 27 C 3.751913 3.587975 2.534604 3.622779 3.664329 28 C 4.416140 4.729767 3.809702 4.770121 4.655325 29 C 4.715271 5.090069 4.354538 5.125933 5.093481 30 C 4.372314 4.400176 3.851719 4.424445 4.634198 31 C 3.676385 3.114031 2.564716 3.127938 3.614974 32 H 3.132195 4.460723 5.220260 6.637592 7.643310 33 H 1.081055 2.858750 3.601250 4.874324 5.925287 34 H 4.413566 2.665745 1.923670 2.470586 3.066010 35 H 4.906283 2.736236 2.168904 1.093369 2.154248 36 H 8.131653 5.747474 5.877037 4.951741 5.671682 37 H 8.625490 6.564872 6.820690 6.312891 7.046803 38 H 10.103811 8.352742 8.556513 8.275330 8.863588 39 H 8.645621 7.296887 6.939123 7.074753 7.214806 40 H 6.868884 5.155152 4.627121 4.613646 4.791224 41 H 4.046726 3.828657 2.726203 3.862673 3.817611 42 H 5.547966 6.138367 5.438428 6.176510 6.056796 43 H 5.013800 5.081043 4.701132 5.099703 5.346588 44 H 2.717325 1.091099 2.189646 2.811380 4.223505 45 H 3.299563 1.091280 2.177377 2.732850 4.178950 46 H 6.091058 4.227279 2.788534 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882899 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433011 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722663 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452351 2.424894 23 C 6.327708 5.206821 4.270278 1.429010 2.800917 24 C 5.545463 4.944573 3.764667 2.452433 2.425318 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290604 6.763101 27 C 4.872064 7.236186 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745429 29 C 6.579276 8.992558 8.553449 12.907455 9.546681 30 C 5.875429 8.224400 7.967951 12.731051 9.097488 31 C 4.534315 6.862764 6.616149 11.491817 7.770045 32 H 6.777150 7.955818 7.073296 8.927422 7.172801 33 H 5.731590 7.623501 7.225558 11.306806 8.092717 34 H 2.423632 4.173432 3.158319 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607623 2.940727 37 H 4.829012 2.741460 2.729870 4.583061 2.163391 38 H 6.866423 5.069181 4.648109 2.675454 3.408064 39 H 6.187453 5.883538 4.634031 2.675956 3.408612 40 H 3.784444 4.035253 2.687818 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753095 6.897772 42 H 7.643366 10.059191 9.629702 13.924449 10.616715 43 H 6.521784 8.787390 8.671918 13.627368 9.876296 44 H 3.380021 5.139814 5.009005 9.885450 6.130855 45 H 2.556541 3.927147 3.540183 8.132904 4.485790 46 H 2.766994 4.796208 4.187644 8.573815 5.083992 47 H 2.690437 4.482120 4.395359 9.435810 5.582032 48 H 3.436360 5.706864 5.403216 10.241548 6.526202 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036465 9.077442 9.031274 7.922576 6.712402 27 C 8.698268 9.605492 9.359303 8.137018 7.052987 28 C 10.081519 10.988719 10.717731 9.473266 8.413859 29 C 10.846817 11.853695 11.708772 10.518616 9.377777 30 C 10.332340 11.439370 11.457456 10.361853 9.131785 31 C 8.978973 10.110001 10.189889 9.146960 7.885062 32 H 7.948447 8.400363 8.132952 7.369601 6.859113 33 H 9.105659 10.072772 10.137534 9.239093 8.180546 34 H 5.103329 5.998932 5.846432 4.729983 3.535838 35 H 6.804412 8.074362 8.403206 7.546284 6.171292 36 H 2.932197 4.252800 5.275702 5.288969 4.291935 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247781 9.040375 8.663090 7.389039 6.406333 42 H 11.923887 12.919663 12.745668 11.534806 10.415960 43 H 11.065103 12.224331 12.325167 11.275119 10.012335 44 H 7.095331 8.254070 8.567403 7.791209 6.554839 45 H 5.426120 6.526788 6.825764 6.107366 4.917506 46 H 6.440754 7.428331 7.307557 6.150626 4.920058 47 H 6.779497 7.936268 8.091758 7.127040 5.814693 48 H 7.831982 8.935014 8.935031 7.822224 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627967 5.616663 6.436669 7.198426 7.207974 33 H 3.174178 3.707465 4.121339 4.109453 3.623712 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766228 4.043986 5.002089 5.059845 4.106760 36 H 7.302186 8.312495 9.600774 10.033371 9.220644 37 H 8.340733 9.143953 10.514572 11.166442 10.527476 38 H 10.055758 10.629473 12.015065 12.850774 12.390339 39 H 8.144759 8.174177 9.455716 10.593247 10.578481 40 H 5.893523 6.117454 7.455327 8.467928 8.313864 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745626 3.996891 4.937645 4.995530 4.059899 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324188 3.653437 4.731992 5.436516 5.219840 47 H 4.007345 4.726430 5.637064 5.957006 5.402466 48 H 2.666408 3.192196 3.926365 4.232196 3.842986 31 32 33 34 35 31 C 0.000000 32 H 6.472037 0.000000 33 H 3.117171 4.163172 0.000000 34 H 4.434974 5.040327 4.990460 0.000000 35 H 2.835356 7.123707 4.775674 3.474753 0.000000 36 H 7.860920 8.760493 8.544674 5.216188 5.207827 37 H 9.150389 8.403783 9.278438 5.631667 6.818140 38 H 11.044739 9.155395 10.910882 7.022410 8.942666 39 H 9.441244 7.423613 9.517870 5.019229 8.084090 40 H 7.126875 6.494845 7.597433 2.752267 5.630492 41 H 3.369651 5.280820 4.269652 3.172574 4.523807 42 H 3.390748 7.979678 4.876537 6.933496 6.066636 43 H 2.136503 7.996098 4.120420 6.556915 4.579106 44 H 2.813043 5.156232 2.674038 3.644858 2.556622 45 H 4.109390 4.602901 3.785349 2.558478 3.022908 46 H 4.246924 7.426669 6.270262 2.646012 3.063027 47 H 4.426128 8.601577 6.839903 3.874278 2.512201 48 H 3.062288 7.887486 5.749389 3.741837 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312238 0.000000 38 H 4.712225 2.456521 0.000000 39 H 6.302903 4.960175 4.306913 0.000000 40 H 4.764136 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804186 10.086082 7.324590 5.426039 42 H 11.096122 12.249493 13.922124 11.567827 9.485769 43 H 9.734634 11.177280 13.144211 11.543761 9.235819 44 H 6.030723 7.107264 9.061349 8.306339 6.113541 45 H 4.832531 5.528662 7.345064 6.678603 4.606699 46 H 5.807129 6.876378 8.453262 6.377314 4.041496 47 H 5.372230 6.965046 8.864996 7.545704 5.158359 48 H 6.703009 8.111960 9.924059 8.087231 5.702663 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482150 5.995945 4.538488 0.000000 45 H 4.566542 7.201887 6.089710 1.771813 0.000000 46 H 3.494523 6.390639 6.054389 4.766711 4.410452 47 H 4.896114 6.870054 5.981434 4.905117 4.824665 48 H 3.557314 5.128277 4.538819 4.413942 4.738974 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692710533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000020 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 2.89D-15 for 980. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3508 3368. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2799 368. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000018 0.000000717 0.000000323 2 9 0.000000363 0.000001083 0.000000660 3 9 -0.000000412 0.000000337 -0.000000125 4 8 -0.000000140 -0.000000063 -0.000000016 5 7 0.000000768 -0.000000166 0.000000527 6 7 0.000000597 -0.000000529 0.000000004 7 7 0.000001209 -0.000000409 0.000000421 8 7 -0.000000148 0.000000048 -0.000000070 9 7 -0.000000389 -0.000002064 -0.000001123 10 6 0.000000931 -0.000000811 0.000000307 11 6 0.000000728 -0.000000329 0.000000422 12 6 0.000000562 0.000000300 0.000000389 13 6 -0.000000000 0.000000310 0.000000160 14 6 -0.000000169 0.000000650 0.000000154 15 6 -0.000000673 0.000000824 -0.000000047 16 6 -0.000000200 0.000000450 0.000000195 17 6 -0.000000030 0.000000262 0.000000096 18 6 -0.000000106 -0.000000038 -0.000000190 19 6 -0.000000442 -0.000001664 -0.000001025 20 6 -0.000000198 -0.000000473 -0.000000397 21 6 -0.000000056 -0.000000668 -0.000000241 22 6 -0.000000118 -0.000001056 -0.000000498 23 6 -0.000000228 -0.000001336 -0.000000746 24 6 -0.000000439 -0.000001133 -0.000000721 25 6 -0.000000385 -0.000000709 -0.000000584 26 6 -0.000000028 0.000000536 0.000000159 27 6 -0.000000240 0.000000346 0.000000059 28 6 -0.000000263 0.000000548 0.000000065 29 6 -0.000000105 0.000000898 0.000000319 30 6 0.000000053 0.000001098 0.000000581 31 6 0.000000122 0.000000893 0.000000473 32 1 0.000001044 -0.000001119 0.000000137 33 1 0.000000909 0.000000226 0.000000597 34 1 -0.000000163 -0.000000112 -0.000000192 35 1 -0.000000016 0.000000931 0.000000389 36 1 -0.000000019 0.000000276 0.000000130 37 1 0.000000115 -0.000000494 -0.000000126 38 1 -0.000000005 -0.000001187 -0.000000510 39 1 -0.000000614 -0.000001301 -0.000000959 40 1 -0.000000496 -0.000000598 -0.000000548 41 1 -0.000000344 0.000000062 -0.000000175 42 1 -0.000000148 0.000001054 0.000000353 43 1 0.000000205 0.000001392 0.000000715 44 1 0.000000648 0.000000442 0.000000623 45 1 0.000000531 0.000000039 0.000000278 46 1 -0.000000780 0.000000535 -0.000000235 47 1 -0.000000771 0.000001030 -0.000000027 48 1 -0.000000678 0.000000973 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 RMS 0.000000606 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 0.000000039 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= -1.09D-11 DEPred=-1.31D-11 R= 8.32D-01 Trust test= 8.32D-01 RLast= 8.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-3.17812175D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 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2.09545 A59 2.09359 0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 0.00000 0.00000 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0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-1.401257D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965473 7.979387 6.699119 2 9 0 -1.993588 10.817062 2.790058 3 9 0 2.391072 9.345639 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110960 11.214344 5.090830 6 7 0 2.125211 10.941048 5.939623 7 7 0 2.681801 12.650504 4.565856 8 7 0 -0.489285 7.380114 6.492279 9 7 0 3.766241 4.199940 11.972469 10 6 0 3.039719 11.827058 5.584922 11 6 0 1.460334 12.231167 4.281557 12 6 0 -0.109732 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277652 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681995 11.262304 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110552 6.363031 10.063671 22 6 0 0.820047 5.787206 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265950 5.345822 9.012366 25 6 0 1.325537 5.921054 8.171990 26 6 0 0.071671 9.646019 2.730611 27 6 0 1.188203 9.284994 1.974452 28 6 0 1.302793 9.709722 0.659448 29 6 0 0.338849 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997089 11.883996 6.085718 33 1 0 0.802745 12.631563 3.522650 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979286 4.143888 36 1 0 -2.733834 7.069994 8.960795 37 1 0 -1.020648 6.776444 10.485649 38 1 0 0.630872 5.739954 11.979858 39 1 0 3.190929 4.948815 8.607959 40 1 0 1.514055 5.969916 7.105433 41 1 0 1.960916 8.672303 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566286 11.471869 0.357104 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489829 6.497034 3.635493 47 1 0 -2.264918 6.519244 3.637495 48 1 0 -1.371370 7.427252 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927242 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795711 0.000000 5 N 5.446912 3.884533 5.610138 2.852276 0.000000 6 N 5.938295 5.186486 6.196151 3.086756 1.350499 7 N 7.632945 5.326746 5.677699 4.515291 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349247 12.699551 13.141905 9.011520 10.178868 10 C 7.218611 5.845129 6.183616 4.073984 2.083185 11 C 6.596211 4.019183 5.280448 3.826614 1.345701 12 C 4.088698 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848501 15 C 3.715551 3.808705 5.597530 2.963482 5.059244 16 C 1.737248 4.233738 7.162075 2.932752 4.268475 17 C 1.714648 6.346261 9.526209 4.977268 5.927365 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242483 7.976887 9.179127 20 C 3.982879 7.642662 9.472170 4.749097 6.060089 21 C 4.699297 8.734395 10.829250 6.071742 7.053827 22 C 6.073851 9.959736 11.624699 6.958691 7.964598 23 C 6.764699 10.225750 11.204477 6.763508 8.011893 24 C 6.297188 9.316396 9.899009 5.607050 7.152063 25 C 4.981853 7.997042 8.962584 4.469169 6.128500 26 C 5.267918 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611307 1.354449 4.068829 3.688062 3.682873 32 H 8.006217 6.920110 6.824064 4.796505 3.125377 33 H 6.777328 3.413002 5.101441 4.320112 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746161 11.360711 6.574325 7.303615 38 H 6.770153 10.822071 12.673485 7.979725 8.812386 39 H 7.122453 9.755179 9.735939 5.795224 7.480196 40 H 4.926382 7.377048 7.952750 3.622187 5.632507 41 H 6.561039 4.513746 2.589579 2.251079 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150927 2.316398 6.159082 3.361913 2.072229 45 H 3.497179 3.845946 6.772779 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463573 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452109 6.445456 0.000000 9 N 9.194061 11.289197 7.632528 0.000000 10 C 1.321798 1.358184 5.749128 9.975045 0.000000 11 C 2.203554 1.322366 5.676356 11.356405 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298087 4.422531 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733515 15 C 5.743590 6.945539 3.172206 10.364954 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038064 8.044177 2.306733 7.760541 7.353777 18 C 5.252272 7.378216 1.378668 6.862484 6.559763 19 C 8.260711 10.412933 6.486681 1.163207 9.126227 20 C 5.642871 7.882507 2.462903 5.393135 6.868942 21 C 6.554742 8.806561 3.732658 4.832390 7.735566 22 C 7.280034 9.531830 4.877856 3.510297 8.354278 23 C 7.206583 9.422234 5.089873 2.592217 8.190273 24 C 6.384991 8.561703 4.252117 3.510859 7.372415 25 C 5.551872 7.754299 2.871213 4.833520 6.671748 26 C 4.023915 4.382674 4.427092 11.345554 4.659757 27 C 4.398077 4.502540 5.182016 11.509318 4.788078 28 C 5.483866 5.080343 6.531503 12.822274 5.635629 29 C 6.176471 5.530729 7.208145 13.915481 6.306679 30 C 5.916762 5.429109 6.690577 13.790394 6.209232 31 C 4.909447 4.874155 5.366030 12.572103 5.435022 32 H 2.101052 2.151162 6.370070 9.682554 1.081941 33 H 3.232416 2.149299 6.169745 12.299351 3.147101 34 H 3.261640 5.056509 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908174 8.932339 3.350784 7.717407 8.207320 37 H 6.921468 9.124508 4.073545 5.635895 8.124802 38 H 8.109801 10.340669 5.835957 3.493170 9.151534 39 H 6.645497 8.712854 4.891962 3.494528 7.514775 40 H 5.142448 7.241777 2.525467 5.647407 6.240650 41 H 4.189415 4.576451 4.923846 10.699614 4.596016 42 H 7.124383 6.257630 8.281162 14.916465 7.132408 43 H 6.713676 6.094999 7.452702 14.704881 6.976498 44 H 3.262706 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752447 46 H 5.647718 6.984984 2.990159 9.638254 6.683348 47 H 6.642694 7.932479 3.470413 10.546367 7.752711 48 H 6.086796 6.954802 4.179247 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789562 4.817748 3.915583 4.672554 18 C 6.680886 4.387789 4.270168 3.670775 4.346705 19 C 10.393929 8.972060 8.928114 8.919972 9.263386 20 C 7.399987 5.369006 5.282848 4.933551 5.478301 21 C 8.386628 6.411887 6.528378 6.146314 6.769076 22 C 9.268718 7.492010 7.594974 7.344615 7.885200 23 C 9.275046 7.683406 7.629075 7.543388 7.934277 24 C 8.392707 6.839685 6.597965 6.599050 6.872939 25 C 7.414254 5.641181 5.342742 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751896 3.587976 2.534604 3.622778 3.664327 28 C 4.416127 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874321 5.925274 34 H 4.413546 2.665743 1.923669 2.470586 3.066013 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747486 5.877041 4.951741 5.671676 37 H 8.625545 6.564919 6.820717 6.312899 7.046796 38 H 10.103845 8.352775 8.556531 8.275335 8.863584 39 H 8.645540 7.296850 6.939100 7.074748 7.214821 40 H 6.868800 5.155106 4.627091 4.613640 4.791242 41 H 4.046703 3.828658 2.726203 3.862672 3.817609 42 H 5.547963 6.138367 5.438428 6.176510 6.056794 43 H 5.013810 5.081043 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732847 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764668 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907453 9.546682 30 C 5.875430 8.224403 7.967953 12.731050 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955805 7.073275 8.927372 7.172772 33 H 5.731593 7.623520 7.225563 11.306786 8.092714 34 H 2.423631 4.173432 3.158319 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616715 43 H 6.521786 8.787394 8.671920 13.627367 9.876298 44 H 3.380031 5.139834 5.009018 9.885453 6.130865 45 H 2.556541 3.927158 3.540190 8.132906 4.485797 46 H 2.766994 4.796204 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435816 5.582033 48 H 3.436360 5.706859 5.403216 10.241554 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036478 9.077453 9.031273 7.922563 6.712388 27 C 8.698280 9.605502 9.359302 8.137004 7.052972 28 C 10.081531 10.988730 10.717730 9.473253 8.413846 29 C 10.846830 11.853706 11.708772 10.518604 9.377764 30 C 10.332354 11.439381 11.457456 10.361841 9.131773 31 C 8.978987 10.110013 10.189889 9.146948 7.885049 32 H 7.948451 8.400358 8.132907 7.369520 6.859037 33 H 9.105688 10.072792 10.137519 9.239046 8.180501 34 H 5.103341 5.998941 5.846432 4.729970 3.535821 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932191 4.252797 5.275705 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084641 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663089 7.389024 6.406317 42 H 11.923899 12.919674 12.745667 11.534794 10.415947 43 H 11.065117 12.224342 12.325167 11.275107 10.012324 44 H 7.095363 8.254096 8.567408 7.791193 6.554822 45 H 5.426151 6.526813 6.825768 6.107348 4.917485 46 H 6.440751 7.428330 7.307564 6.150640 4.920072 47 H 6.779486 7.936260 8.091763 7.127056 5.814710 48 H 7.831980 8.935015 8.935037 7.822234 6.540018 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627983 5.616685 6.436699 7.198457 7.208001 33 H 3.174156 3.707428 4.121302 4.109428 3.623702 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220647 37 H 8.340758 9.143977 10.514595 11.166466 10.527502 38 H 10.055776 10.629490 12.015082 12.850792 12.390357 39 H 8.144736 8.174152 9.455692 10.593224 10.578459 40 H 5.893494 6.117424 7.455300 8.467903 8.313840 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745624 3.996888 4.937641 4.995525 4.059895 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653433 4.731987 5.436512 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163173 0.000000 34 H 4.434974 5.040314 4.990437 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760481 8.544699 5.216189 5.207826 37 H 9.150415 8.403819 9.278499 5.631688 6.818149 38 H 11.044757 9.155411 10.910920 7.022425 8.942672 39 H 9.441222 7.423498 9.517794 5.019207 8.084084 40 H 7.126851 6.494737 7.597357 2.752230 5.630485 41 H 3.369651 5.280839 4.269610 3.172575 4.523807 42 H 3.390748 7.979713 4.876512 6.933496 6.066637 43 H 2.136503 7.996125 4.120422 6.556915 4.579108 44 H 2.813039 5.156231 2.674050 3.644859 2.556626 45 H 4.109387 4.602896 3.785355 2.558479 3.022901 46 H 4.246920 7.426668 6.270242 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749374 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312219 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302913 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804208 10.086098 7.324564 5.426007 42 H 11.096124 12.249517 13.922141 11.567805 9.485745 43 H 9.734638 11.177306 13.144229 11.543740 9.235796 44 H 6.030744 7.107318 9.061386 8.306308 6.113505 45 H 4.832543 5.528714 7.345101 6.678571 4.606655 46 H 5.807124 6.876370 8.453257 6.377333 4.041520 47 H 5.372219 6.965025 8.864983 7.545730 5.158391 48 H 6.703003 8.111956 9.924057 8.087244 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390634 6.054386 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824662 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695184203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.11D-15 for 2423. 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 3.22D-15 for 3129. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3528 3450. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000055 0.000000723 0.000000280 2 9 0.000000279 0.000001111 0.000000668 3 9 -0.000000459 0.000000358 -0.000000109 4 8 -0.000000178 -0.000000019 -0.000000190 5 7 0.000000763 -0.000000089 0.000000201 6 7 0.000000785 -0.000000587 0.000000291 7 7 0.000000883 -0.000000481 0.000000262 8 7 -0.000000281 0.000000068 -0.000000077 9 7 -0.000000438 -0.000002042 -0.000001160 10 6 0.000000923 -0.000000897 0.000000288 11 6 0.000000928 -0.000000021 0.000000586 12 6 0.000000475 0.000000093 0.000000371 13 6 0.000000078 0.000000364 0.000000149 14 6 -0.000000196 0.000000651 0.000000188 15 6 -0.000000596 0.000000799 -0.000000014 16 6 -0.000000030 0.000000424 0.000000070 17 6 -0.000000004 0.000000266 0.000000104 18 6 -0.000000118 -0.000000066 -0.000000079 19 6 -0.000000300 -0.000001753 -0.000000916 20 6 -0.000000201 -0.000000480 -0.000000276 21 6 -0.000000024 -0.000000635 -0.000000366 22 6 -0.000000071 -0.000001050 -0.000000544 23 6 -0.000000383 -0.000001258 -0.000000750 24 6 -0.000000487 -0.000001128 -0.000000809 25 6 -0.000000399 -0.000000759 -0.000000527 26 6 -0.000000002 0.000000518 0.000000273 27 6 -0.000000216 0.000000354 0.000000018 28 6 -0.000000235 0.000000512 0.000000108 29 6 -0.000000113 0.000000923 0.000000324 30 6 0.000000093 0.000001099 0.000000492 31 6 0.000000148 0.000000899 0.000000486 32 1 0.000001030 -0.000001115 0.000000110 33 1 0.000000943 0.000000167 0.000000675 34 1 -0.000000164 -0.000000159 -0.000000135 35 1 -0.000000050 0.000000929 0.000000384 36 1 0.000000044 0.000000258 0.000000145 37 1 0.000000120 -0.000000443 -0.000000131 38 1 0.000000027 -0.000001174 -0.000000500 39 1 -0.000000614 -0.000001338 -0.000000938 40 1 -0.000000527 -0.000000604 -0.000000588 41 1 -0.000000316 0.000000052 -0.000000176 42 1 -0.000000145 0.000001040 0.000000375 43 1 0.000000199 0.000001384 0.000000732 44 1 0.000000635 0.000000471 0.000000557 45 1 0.000000523 0.000000065 0.000000373 46 1 -0.000000801 0.000000541 -0.000000245 47 1 -0.000000795 0.000001029 -0.000000014 48 1 -0.000000678 0.000001001 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000606 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 0.000000029 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= 0.00D+00 DEPred=-1.40D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.41231603D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 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-0.00000 2.09545 A59 2.09359 -0.00000 0.00000 0.00000 0.00000 2.09359 A60 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A66 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 A73 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A74 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A75 2.06190 0.00000 0.00000 -0.00000 -0.00000 2.06190 A76 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A77 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11911 0.00000 0.00000 0.00000 0.00000 2.11911 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08132 A81 2.08307 0.00000 0.00000 0.00000 0.00000 2.08307 A82 2.05228 -0.00000 0.00000 -0.00000 -0.00000 2.05228 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14198 0.00000 0.00000 0.00000 0.00000 3.14198 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11675 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11245 -0.00000 0.00000 0.00000 0.00000 -3.11245 D5 1.28153 -0.00000 0.00000 0.00000 0.00000 1.28153 D6 -0.82131 0.00000 0.00000 0.00000 0.00000 -0.82131 D7 -2.92051 -0.00000 0.00000 0.00000 0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11642 -0.00000 0.00000 0.00000 0.00000 3.11642 D10 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D11 -3.13235 0.00000 0.00000 0.00000 0.00000 -3.13235 D12 -3.11433 0.00000 0.00000 -0.00000 -0.00000 -3.11433 D13 0.03879 -0.00000 0.00000 -0.00000 -0.00000 0.03879 D14 -1.55501 0.00000 0.00000 0.00001 0.00001 -1.55500 D15 2.58200 0.00000 0.00000 0.00001 0.00001 2.58201 D16 0.54350 0.00000 0.00000 0.00001 0.00001 0.54352 D17 1.55411 0.00000 0.00000 0.00001 0.00001 1.55413 D18 -0.59207 0.00000 0.00000 0.00001 0.00001 -0.59205 D19 -2.63056 0.00000 0.00000 0.00001 0.00001 -2.63055 D20 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00194 -0.00000 0.00000 -0.00000 -0.00000 0.00194 D25 3.13150 0.00000 0.00000 0.00000 0.00000 3.13150 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12396 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D30 0.92915 0.00000 0.00000 0.00001 0.00001 0.92916 D31 3.04369 0.00000 0.00000 0.00001 0.00001 3.04370 D32 -1.12534 0.00000 0.00000 0.00001 0.00001 -1.12533 D33 3.05757 -0.00000 0.00000 0.00001 0.00001 3.05758 D34 -1.11107 0.00000 0.00000 0.00001 0.00001 -1.11106 D35 1.00308 0.00000 0.00000 0.00001 0.00001 1.00309 D36 -1.13879 -0.00000 0.00000 0.00001 0.00001 -1.13878 D37 0.97575 0.00000 0.00000 0.00001 0.00001 0.97576 D38 3.08990 0.00000 0.00000 0.00001 0.00001 3.08991 D39 -1.05793 0.00000 0.00000 0.00000 0.00000 -1.05793 D40 1.07178 0.00000 0.00000 0.00000 0.00000 1.07178 D41 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D42 3.11586 0.00000 0.00000 0.00000 0.00000 3.11586 D43 -1.03762 0.00000 0.00000 0.00000 0.00000 -1.03762 D44 1.02644 -0.00000 0.00000 0.00000 0.00000 1.02645 D45 1.00841 -0.00000 0.00000 0.00000 0.00000 1.00841 D46 3.13812 0.00000 0.00000 0.00000 0.00000 3.13812 D47 -1.08101 -0.00000 0.00000 0.00000 0.00000 -1.08101 D48 -0.01089 -0.00000 0.00000 -0.00000 -0.00000 -0.01089 D49 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D50 2.07147 0.00000 0.00000 -0.00000 -0.00000 2.07147 D51 -1.05710 0.00000 0.00000 -0.00000 -0.00000 -1.05710 D52 -2.10969 -0.00000 0.00000 -0.00000 -0.00000 -2.10969 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00833 -0.00000 0.00000 0.00000 0.00000 1.00833 D55 3.10322 0.00000 0.00000 0.00000 0.00000 3.10322 D56 -1.09004 -0.00000 0.00000 0.00000 0.00000 -1.09004 D57 -1.13136 -0.00000 0.00000 0.00000 0.00000 -1.13136 D58 0.96352 0.00000 0.00000 0.00000 0.00000 0.96352 D59 3.05346 -0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08729 -0.00000 0.00000 0.00000 0.00000 3.08729 D61 -1.10100 0.00000 0.00000 0.00000 0.00000 -1.10100 D62 0.98893 -0.00000 0.00000 0.00000 0.00000 0.98893 D63 2.36268 -0.00000 0.00000 -0.00001 -0.00001 2.36268 D64 -0.80738 -0.00000 0.00000 -0.00000 -0.00000 -0.80739 D65 -1.76931 -0.00000 0.00000 -0.00001 -0.00001 -1.76931 D66 1.34381 -0.00000 0.00000 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0.00000 0.00000 3.13969 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11695 0.00000 0.00000 0.00000 0.00000 -3.11695 D88 0.01525 0.00000 0.00000 0.00000 0.00000 0.01525 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D94 0.00358 0.00000 0.00000 -0.00000 -0.00000 0.00358 D95 -0.00368 0.00000 0.00000 -0.00000 -0.00000 -0.00368 D96 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13291 0.00000 0.00000 -0.00000 -0.00000 -3.13291 D99 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D100 0.00489 0.00000 0.00000 -0.00000 -0.00000 0.00489 D101 -3.12897 0.00000 0.00000 -0.00000 -0.00000 -3.12897 D102 0.01324 0.00000 0.00000 -0.00000 -0.00000 0.01324 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.958655D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979390 6.699118 2 9 0 -1.993586 10.817059 2.790058 3 9 0 2.391080 9.345645 -0.041699 4 8 0 1.083796 8.428311 4.480285 5 7 0 1.110954 11.214349 5.090828 6 7 0 2.125216 10.941052 5.939609 7 7 0 2.681778 12.650527 4.565855 8 7 0 -0.489283 7.380109 6.492278 9 7 0 3.766233 4.199925 11.972469 10 6 0 3.039713 11.827073 5.584908 11 6 0 1.460311 12.231184 4.281564 12 6 0 -0.109732 10.439016 5.114066 13 6 0 -0.053226 9.196319 4.182439 14 6 0 -1.352498 8.344418 4.379584 15 6 0 -1.369605 7.119274 3.455853 16 6 0 -1.475248 7.895612 5.810158 17 6 0 -2.183636 7.277656 8.054229 18 6 0 -0.864002 7.030442 7.772138 19 6 0 2.981162 4.681983 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110540 6.363055 10.063674 22 6 0 0.820057 5.787226 10.912891 23 6 0 2.016352 5.273841 10.389999 24 6 0 2.265935 5.345789 9.012363 25 6 0 1.325524 5.921025 8.171987 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188209 9.284996 1.974456 28 6 0 1.302799 9.709725 0.659452 29 6 0 0.338855 10.493382 0.044094 30 6 0 -0.779689 10.860659 0.785681 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997088 11.884013 6.085694 33 1 0 0.802712 12.631583 3.522668 34 1 0 0.898809 7.980883 5.329979 35 1 0 -2.210899 8.979280 4.143884 36 1 0 -2.733831 7.070000 8.960797 37 1 0 -1.020625 6.776491 10.485654 38 1 0 0.630891 5.739995 11.979864 39 1 0 3.190903 4.948760 8.607953 40 1 0 1.514033 5.969868 7.105427 41 1 0 1.960922 8.672307 2.421531 42 1 0 0.461934 10.806429 -0.986570 43 1 0 -1.566283 11.471868 0.357105 44 1 0 -0.941653 11.087916 4.835977 45 1 0 -0.251920 10.115137 6.146431 46 1 0 -0.489821 6.497031 3.635495 47 1 0 -2.264910 6.519239 3.637492 48 1 0 -1.371360 7.427247 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927238 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795710 0.000000 5 N 5.446907 3.884527 5.610135 2.852281 0.000000 6 N 5.938299 5.186480 6.196132 3.086754 1.350499 7 N 7.632939 5.326733 5.677703 4.515305 2.192189 8 N 2.556056 5.270861 7.406259 2.760692 4.384771 9 N 9.349247 12.699553 13.141907 9.011522 10.178882 10 C 7.218612 5.845119 6.183600 4.073989 2.083184 11 C 6.596201 4.019172 5.280461 3.826630 1.345701 12 C 4.088691 3.015433 5.833647 2.422627 1.446290 13 C 4.036800 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848502 15 C 3.715556 3.808706 5.597531 2.963480 5.059244 16 C 1.737249 4.233737 7.162075 2.932752 4.268477 17 C 1.714649 6.346258 9.526209 4.977268 5.927362 18 C 2.543235 6.358895 8.775636 4.072377 5.347425 19 C 8.188894 11.583014 12.242485 7.976889 9.179140 20 C 3.982879 7.642661 9.472171 4.749097 6.060094 21 C 4.699298 8.734386 10.829243 6.071734 7.053815 22 C 6.073852 9.959729 11.624693 6.958685 7.964590 23 C 6.764698 10.225750 11.204478 6.763509 8.011903 24 C 6.297186 9.316404 9.899017 5.607060 7.152091 25 C 4.981851 7.997049 8.962593 4.469181 6.128529 26 C 5.267916 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035932 4.683780 29 C 7.843983 3.617370 2.352932 4.949672 5.156108 30 C 6.931674 2.343710 3.610207 4.799895 4.715286 31 C 5.611304 1.354449 4.068829 3.688062 3.682867 32 H 8.006222 6.920100 6.824040 4.796507 3.125377 33 H 6.777311 3.412990 5.101472 4.320132 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249231 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257164 10.606046 6.041049 6.850888 37 H 4.423487 8.746144 11.360697 6.574310 7.303586 38 H 6.770154 10.822060 12.673475 7.979715 8.812368 39 H 7.122451 9.755191 9.735954 5.795241 7.480238 40 H 4.926379 7.377063 7.952766 3.622211 5.632554 41 H 6.561039 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994052 6.125552 43 H 7.374026 2.555508 4.510054 5.769469 5.444451 44 H 4.150912 2.316400 6.159086 3.361913 2.072228 45 H 3.497175 3.845950 6.772778 2.721316 2.044502 46 H 4.208565 4.651743 5.471375 2.630549 5.189756 47 H 3.463580 4.388965 6.572919 3.945718 5.962609 48 H 4.611340 3.467618 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452120 6.445467 0.000000 9 N 9.194081 11.289227 7.632528 0.000000 10 C 1.321798 1.358184 5.749141 9.975076 0.000000 11 C 2.203554 1.322365 5.676364 11.356426 2.087228 12 C 2.434862 3.603310 3.376454 10.049231 3.473816 13 C 3.298083 4.422534 2.970542 10.011832 4.295819 14 C 4.612015 5.903614 2.477601 10.051375 5.733516 15 C 5.743588 6.945543 3.172203 10.364950 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038071 8.044175 2.306734 7.760540 7.353783 18 C 5.252282 7.378223 1.378668 6.862484 6.559774 19 C 8.260731 10.412961 6.486680 1.163207 9.126257 20 C 5.642884 7.882520 2.462903 5.393134 6.868960 21 C 6.554737 8.806553 3.732655 4.832391 7.735563 22 C 7.280034 9.531829 4.877854 3.510297 8.354281 23 C 7.206601 9.422258 5.089872 2.592218 8.190300 24 C 6.385028 8.561749 4.252118 3.510859 7.372463 25 C 5.551909 7.754342 2.871215 4.833520 6.671793 26 C 4.023904 4.382673 4.427093 11.345555 4.659748 27 C 4.398061 4.502544 5.182016 11.509319 4.788067 28 C 5.483848 5.080343 6.531503 12.822276 5.635614 29 C 6.176454 5.530722 7.208145 13.915483 6.306662 30 C 5.916748 5.429097 6.690576 13.790396 6.209216 31 C 4.909437 4.874146 5.366030 12.572105 5.435010 32 H 2.101052 2.151162 6.370086 9.682594 1.081941 33 H 3.232416 2.149299 6.169750 12.299368 3.147101 34 H 3.261644 5.056525 1.907529 8.163359 4.409267 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908181 8.932336 3.350784 7.717404 8.207325 37 H 6.921446 9.124479 4.073541 5.635896 8.124779 38 H 8.109790 10.340654 5.835955 3.493170 9.151525 39 H 6.645548 8.712921 4.891964 3.494528 7.514842 40 H 5.142504 7.241841 2.525471 5.647407 6.240715 41 H 4.189400 4.576461 4.923847 10.699615 4.596008 42 H 7.124365 6.257621 8.281162 14.916467 7.132389 43 H 6.713664 6.094984 7.452701 14.704882 6.976481 44 H 3.262708 3.955246 4.086050 10.978986 4.118073 45 H 2.525013 4.187244 2.767008 9.223774 3.752450 46 H 5.647715 6.984993 2.990157 9.638248 6.683350 47 H 6.642694 7.932483 3.470411 10.546362 7.752713 48 H 6.086790 6.954804 4.179245 11.326961 6.993730 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901004 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969526 2.522589 1.504339 2.481252 17 C 7.214485 4.789555 4.817746 3.915583 4.672557 18 C 6.680888 4.387784 4.270167 3.670775 4.346705 19 C 10.393948 8.972061 8.928115 8.919971 9.263382 20 C 7.399994 5.369003 5.282847 4.933550 5.478300 21 C 8.386615 6.411870 6.528369 6.146311 6.769077 22 C 9.268711 7.491997 7.594966 7.344612 7.885200 23 C 9.275062 7.683406 7.629075 7.543387 7.934274 24 C 8.392743 6.839698 6.597973 6.599051 6.872932 25 C 7.414288 5.641195 5.342752 5.237076 5.562503 26 C 3.319163 2.518453 1.525002 2.538019 2.997949 27 C 3.751908 3.587975 2.534604 3.622778 3.664328 28 C 4.416136 4.729767 3.809702 4.770121 4.655324 29 C 4.715270 5.090069 4.354538 5.125933 5.093480 30 C 4.372315 4.400176 3.851719 4.424445 4.634197 31 C 3.676386 3.114031 2.564716 3.127938 3.614973 32 H 3.132196 4.460723 5.220261 6.637591 7.643310 33 H 1.081055 2.858750 3.601245 4.874322 5.925283 34 H 4.413560 2.665744 1.923670 2.470586 3.066011 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131659 5.747479 5.877039 4.951741 5.671680 37 H 8.625512 6.564889 6.820700 6.312894 7.046800 38 H 10.103826 8.352754 8.556520 8.275332 8.863586 39 H 8.645593 7.296873 6.939115 7.074751 7.214811 40 H 6.868854 5.155135 4.627110 4.613644 4.791230 41 H 4.046720 3.828658 2.726203 3.862673 3.817610 42 H 5.547965 6.138368 5.438428 6.176509 6.056795 43 H 5.013802 5.081043 4.701132 5.099704 5.346587 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178950 46 H 6.091054 4.227280 2.788534 2.170420 1.092464 47 H 6.849702 4.710597 3.515007 2.171285 1.092981 48 H 5.882897 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327709 5.206822 4.270279 1.429010 2.800917 24 C 5.545463 4.944574 3.764667 2.452433 2.425319 25 C 4.161917 3.764109 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756189 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546681 30 C 5.875430 8.224401 7.967952 12.731051 9.097489 31 C 4.534315 6.862765 6.616150 11.491817 7.770046 32 H 6.777147 7.955816 7.073291 8.927409 7.172795 33 H 5.731591 7.623507 7.225560 11.306801 8.092717 34 H 2.423632 4.173432 3.158320 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829014 2.741457 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187452 5.883540 4.634031 2.675956 3.408612 40 H 3.784443 4.035256 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753094 6.897771 42 H 7.643366 10.059191 9.629702 13.924448 10.616715 43 H 6.521784 8.787392 8.671919 13.627368 9.876297 44 H 3.380024 5.139821 5.009009 9.885451 6.130858 45 H 2.556541 3.927152 3.540186 8.132905 4.485792 46 H 2.766994 4.796207 4.187644 8.573817 5.083992 47 H 2.690436 4.482117 4.395358 9.435812 5.582032 48 H 3.436360 5.706862 5.403215 10.241550 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036470 9.077446 9.031274 7.922571 6.712397 27 C 8.698272 9.605496 9.359303 8.137013 7.052982 28 C 10.081524 10.988723 10.717731 9.473261 8.413854 29 C 10.846822 11.853700 11.708772 10.518612 9.377772 30 C 10.332345 11.439374 11.457456 10.361848 9.131781 31 C 8.978978 10.110006 10.189889 9.146956 7.885057 32 H 7.948454 8.400367 8.132941 7.369576 6.859089 33 H 9.105671 10.072781 10.137530 9.239078 8.180531 34 H 5.103334 5.998936 5.846433 4.729979 3.535832 35 H 6.804414 8.074364 8.403206 7.546283 6.171290 36 H 2.932194 4.252799 5.275703 5.288972 4.291938 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247785 9.040379 8.663090 7.389034 6.406327 42 H 11.923892 12.919667 12.745668 11.534802 10.415955 43 H 11.065109 12.224335 12.325168 11.275115 10.012331 44 H 7.095342 8.254079 8.567405 7.791203 6.554832 45 H 5.426132 6.526797 6.825765 6.107359 4.917498 46 H 6.440752 7.428330 7.307559 6.150631 4.920063 47 H 6.779493 7.936264 8.091759 7.127045 5.814699 48 H 7.831981 8.935014 8.935033 7.822227 6.540012 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627971 5.616669 6.436678 7.198434 7.207981 33 H 3.174171 3.707454 4.121328 4.109446 3.623709 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600774 10.033371 9.220645 37 H 8.340742 9.143962 10.514581 11.166451 10.527486 38 H 10.055765 10.629480 12.015072 12.850781 12.390346 39 H 8.144751 8.174168 9.455707 10.593238 10.578473 40 H 5.893512 6.117442 7.455316 8.467919 8.313855 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996891 4.937644 4.995529 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324187 3.653435 4.731990 5.436514 5.219839 47 H 4.007345 4.726429 5.637063 5.957006 5.402466 48 H 2.666408 3.192195 3.926364 4.232195 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472042 0.000000 33 H 3.117169 4.163172 0.000000 34 H 4.434974 5.040323 4.990453 0.000000 35 H 2.835357 7.123707 4.775676 3.474753 0.000000 36 H 7.860922 8.760492 8.544683 5.216189 5.207827 37 H 9.150399 8.403801 9.278461 5.631676 6.818143 38 H 11.044746 9.155407 10.910897 7.022416 8.942668 39 H 9.441236 7.423574 9.517844 5.019221 8.084088 40 H 7.126866 6.494808 7.597407 2.752253 5.630490 41 H 3.369651 5.280825 4.269640 3.172574 4.523807 42 H 3.390748 7.979688 4.876530 6.933496 6.066636 43 H 2.136503 7.996105 4.120421 6.556915 4.579107 44 H 2.813042 5.156232 2.674041 3.644859 2.556623 45 H 4.109389 4.602900 3.785351 2.558478 3.022906 46 H 4.246922 7.426669 6.270256 2.646014 3.063027 47 H 4.426128 8.601577 6.839901 3.874279 2.512201 48 H 3.062287 7.887488 5.749384 3.741838 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312231 0.000000 38 H 4.712222 2.456521 0.000000 39 H 6.302907 4.960175 4.306913 0.000000 40 H 4.764140 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804194 10.086088 7.324581 5.426027 42 H 11.096123 12.249502 13.922130 11.567819 9.485760 43 H 9.734635 11.177290 13.144218 11.543754 9.235810 44 H 6.030730 7.107284 9.061362 8.306327 6.113527 45 H 4.832536 5.528682 7.345078 6.678591 4.606682 46 H 5.807127 6.876375 8.453260 6.377321 4.041505 47 H 5.372226 6.965038 8.864991 7.545713 5.158371 48 H 6.703007 8.111958 9.924058 8.087235 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538487 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494521 6.390637 6.054388 4.766712 4.410452 47 H 4.896113 6.870053 5.981434 4.905119 4.824665 48 H 3.557314 5.128276 4.538818 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693278354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000013 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2409. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2409. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2799 368. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000007 0.000000716 0.000000318 2 9 0.000000340 0.000001092 0.000000674 3 9 -0.000000429 0.000000344 -0.000000116 4 8 -0.000000138 -0.000000064 -0.000000040 5 7 0.000000713 -0.000000174 0.000000452 6 7 0.000000679 -0.000000531 0.000000086 7 7 0.000001132 -0.000000448 0.000000405 8 7 -0.000000188 0.000000048 -0.000000055 9 7 -0.000000445 -0.000002029 -0.000001172 10 6 0.000000930 -0.000000807 0.000000292 11 6 0.000000845 -0.000000235 0.000000454 12 6 0.000000514 0.000000233 0.000000389 13 6 0.000000016 0.000000311 0.000000161 14 6 -0.000000170 0.000000668 0.000000160 15 6 -0.000000654 0.000000815 -0.000000041 16 6 -0.000000133 0.000000442 0.000000159 17 6 -0.000000020 0.000000247 0.000000114 18 6 -0.000000107 -0.000000038 -0.000000171 19 6 -0.000000185 -0.000001826 -0.000000796 20 6 -0.000000201 -0.000000483 -0.000000348 21 6 -0.000000060 -0.000000653 -0.000000331 22 6 -0.000000252 -0.000000999 -0.000000461 23 6 -0.000000343 -0.000001268 -0.000000821 24 6 -0.000000422 -0.000001117 -0.000000896 25 6 -0.000000443 -0.000000688 -0.000000568 26 6 -0.000000040 0.000000539 0.000000189 27 6 -0.000000216 0.000000346 0.000000029 28 6 -0.000000257 0.000000541 0.000000069 29 6 -0.000000110 0.000000902 0.000000326 30 6 0.000000073 0.000001097 0.000000548 31 6 0.000000124 0.000000899 0.000000467 32 1 0.000001018 -0.000001117 0.000000120 33 1 0.000000905 0.000000210 0.000000599 34 1 -0.000000169 -0.000000117 -0.000000179 35 1 -0.000000026 0.000000935 0.000000384 36 1 0.000000002 0.000000276 0.000000118 37 1 0.000000130 -0.000000497 -0.000000124 38 1 0.000000017 -0.000001202 -0.000000481 39 1 -0.000000582 -0.000001317 -0.000000939 40 1 -0.000000493 -0.000000597 -0.000000547 41 1 -0.000000336 0.000000060 -0.000000176 42 1 -0.000000147 0.000001050 0.000000362 43 1 0.000000205 0.000001390 0.000000722 44 1 0.000000638 0.000000460 0.000000599 45 1 0.000000528 0.000000038 0.000000307 46 1 -0.000000784 0.000000536 -0.000000236 47 1 -0.000000777 0.000001032 -0.000000022 48 1 -0.000000678 0.000000981 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002029 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000038 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= 6.37D-12 DEPred=-5.96D-12 R=-1.07D+00 Trust test=-1.07D+00 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-2.90233908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235425D-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 3.28292 0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85603 A3 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 -0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15706 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 -0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-1.262600D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979385 6.699119 2 9 0 -1.993587 10.817065 2.790059 3 9 0 2.391068 9.345634 -0.041706 4 8 0 1.083792 8.428313 4.480284 5 7 0 1.110963 11.214344 5.090829 6 7 0 2.125212 10.941049 5.939626 7 7 0 2.681808 12.650497 4.565853 8 7 0 -0.489285 7.380117 6.492280 9 7 0 3.766242 4.199942 11.972470 10 6 0 3.039722 11.827054 5.584923 11 6 0 1.460341 12.231162 4.281553 12 6 0 -0.109730 10.439022 5.114063 13 6 0 -0.053229 9.196322 4.182438 14 6 0 -1.352503 8.344425 4.379587 15 6 0 -1.369616 7.119281 3.455855 16 6 0 -1.475251 7.895617 5.810160 17 6 0 -2.183640 7.277649 8.054228 18 6 0 -0.864004 7.030442 7.772139 19 6 0 2.981169 4.681997 11.262305 20 6 0 0.123672 6.433773 8.681940 21 6 0 -0.110559 6.363018 10.063669 22 6 0 0.820040 5.787193 10.912886 23 6 0 2.016357 5.273851 10.389999 24 6 0 2.265958 5.345838 9.012369 25 6 0 1.325544 5.921069 8.171993 26 6 0 0.071670 9.646019 2.730610 27 6 0 1.188201 9.284992 1.974451 28 6 0 1.302790 9.709719 0.659447 29 6 0 0.338846 10.493378 0.044090 30 6 0 -0.779694 10.860659 0.785679 31 6 0 -0.892157 10.436135 2.099932 32 1 0 3.997092 11.883992 6.085720 33 1 0 0.802756 12.631556 3.522642 34 1 0 0.898805 7.980888 5.329980 35 1 0 -2.210903 8.979290 4.143890 36 1 0 -2.733836 7.069990 8.960795 37 1 0 -1.020661 6.776418 10.485647 38 1 0 0.630860 5.739930 11.979855 39 1 0 3.190942 4.948842 8.607963 40 1 0 1.514067 5.969942 7.105437 41 1 0 1.960914 8.672301 2.421526 42 1 0 0.461925 10.806423 -0.986575 43 1 0 -1.566287 11.471870 0.357104 44 1 0 -0.941645 11.087927 4.835970 45 1 0 -0.251924 10.115145 6.146427 46 1 0 -0.489833 6.497036 3.635494 47 1 0 -2.264922 6.519248 3.637497 48 1 0 -1.371374 7.427254 2.407453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927245 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639108 4.246559 4.795711 0.000000 5 N 5.446916 3.884534 5.610139 2.852275 0.000000 6 N 5.938297 5.186487 6.196157 3.086758 1.350499 7 N 7.632949 5.326748 5.677697 4.515287 2.192189 8 N 2.556056 5.270862 7.406259 2.760691 4.384764 9 N 9.349248 12.699552 13.141906 9.011521 10.178867 10 C 7.218614 5.845130 6.183620 4.073983 2.083184 11 C 6.596217 4.019185 5.280444 3.826610 1.345701 12 C 4.088703 3.015432 5.833647 2.422627 1.446290 13 C 4.036804 2.886263 4.882651 1.404054 2.500585 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715549 3.808704 5.597529 2.963482 5.059244 16 C 1.737248 4.233738 7.162074 2.932752 4.268475 17 C 1.714648 6.346263 9.526209 4.977269 5.927369 18 C 2.543235 6.358898 8.775636 4.072378 5.347424 19 C 8.188896 11.583014 12.242484 7.976887 9.179126 20 C 3.982879 7.642663 9.472170 4.749098 6.060089 21 C 4.699297 8.734400 10.829254 6.071747 7.053838 22 C 6.073851 9.959740 11.624703 6.958695 7.964606 23 C 6.764700 10.225750 11.204477 6.763508 8.011892 24 C 6.297188 9.316393 9.899004 5.607045 7.152052 25 C 4.981853 7.997038 8.962580 4.469164 6.128489 26 C 5.267919 2.374904 3.627062 2.359780 3.018345 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595379 4.078214 1.344813 4.035933 4.683785 29 C 7.843985 3.617370 2.352932 4.949672 5.156115 30 C 6.931677 2.343710 3.610208 4.799896 4.715293 31 C 5.611309 1.354449 4.068829 3.688062 3.682874 32 H 8.006219 6.920112 6.824070 4.796505 3.125377 33 H 6.777334 3.413003 5.101431 4.320106 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249222 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257170 10.606046 6.041051 6.850896 37 H 4.423485 8.746169 11.360718 6.574333 7.303634 38 H 6.770152 10.822078 12.673491 7.979732 8.812400 39 H 7.122454 9.755172 9.735931 5.795216 7.480178 40 H 4.926384 7.377041 7.952741 3.622175 5.632485 41 H 6.561039 4.513746 2.589579 2.251080 3.782800 42 H 8.877449 4.504732 2.597744 5.994053 6.125560 43 H 7.374030 2.555509 4.510054 5.769469 5.444459 44 H 4.150933 2.316398 6.159082 3.361913 2.072229 45 H 3.497184 3.845945 6.772780 2.721318 2.044502 46 H 4.208558 4.651740 5.471371 2.630551 5.189754 47 H 3.463568 4.388964 6.572917 3.945720 5.962608 48 H 4.611334 3.467615 4.882062 3.365500 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452107 6.445453 0.000000 9 N 9.194058 11.289192 7.632529 0.000000 10 C 1.321798 1.358184 5.749126 9.975040 0.000000 11 C 2.203554 1.322366 5.676354 11.356402 2.087228 12 C 2.434862 3.603310 3.376455 10.049230 3.473816 13 C 3.298088 4.422529 2.970542 10.011832 4.295820 14 C 4.612014 5.903611 2.477602 10.051377 5.733514 15 C 5.743591 6.945537 3.172207 10.364956 6.792519 16 C 4.717493 6.437260 1.305051 8.894117 5.990986 17 C 6.038066 8.044181 2.306733 7.760541 7.353779 18 C 5.252272 7.378216 1.378668 6.862485 6.559762 19 C 8.260709 10.412929 6.486681 1.163207 9.126223 20 C 5.642870 7.882506 2.462903 5.393135 6.868941 21 C 6.554752 8.806572 3.732659 4.832391 7.735576 22 C 7.280043 9.531839 4.877857 3.510297 8.354287 23 C 7.206581 9.422230 5.089873 2.592218 8.190270 24 C 6.384978 8.561687 4.252116 3.510859 7.372398 25 C 5.551858 7.754283 2.871211 4.833520 6.671731 26 C 4.023918 4.382673 4.427092 11.345554 4.659759 27 C 4.398081 4.502538 5.182016 11.509318 4.788081 28 C 5.483871 5.080342 6.531502 12.822275 5.635633 29 C 6.176475 5.530729 7.208145 13.915482 6.306683 30 C 5.916765 5.429110 6.690577 13.790395 6.209236 31 C 4.909450 4.874155 5.366030 12.572104 5.435025 32 H 2.101052 2.151162 6.370068 9.682548 1.081941 33 H 3.232416 2.149299 6.169744 12.299348 3.147101 34 H 3.261639 5.056505 1.907528 8.163359 4.409254 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908177 8.932345 3.350784 7.717408 8.207323 37 H 6.921486 9.124530 4.073547 5.635895 8.124822 38 H 8.109815 10.340685 5.835959 3.493171 9.151550 39 H 6.645475 8.712827 4.891960 3.494529 7.514748 40 H 5.142423 7.241749 2.525465 5.647407 6.240621 41 H 4.189419 4.576447 4.923846 10.699614 4.596018 42 H 7.124387 6.257630 8.281162 14.916466 7.132412 43 H 6.713679 6.095001 7.452702 14.704881 6.976501 44 H 3.262705 3.955250 4.086056 10.978988 4.118073 45 H 2.525007 4.187244 2.767008 9.223777 3.752447 46 H 5.647719 6.984981 2.990161 9.638257 6.683348 47 H 6.642695 7.932478 3.470414 10.546369 7.752711 48 H 6.086798 6.954800 4.179249 11.326968 6.993735 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392782 1.554162 0.000000 14 C 4.798794 2.543870 1.566112 0.000000 15 C 5.900996 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214496 4.789566 4.817749 3.915583 4.672552 18 C 6.680887 4.387791 4.270169 3.670776 4.346704 19 C 10.393927 8.972061 8.928114 8.919973 9.263387 20 C 7.399987 5.369007 5.282848 4.933551 5.478302 21 C 8.386639 6.411896 6.528383 6.146316 6.769074 22 C 9.268727 7.492018 7.594978 7.344616 7.885199 23 C 9.275044 7.683407 7.629075 7.543388 7.934279 24 C 8.392694 6.839678 6.597961 6.599049 6.872942 25 C 7.414240 5.641174 5.342738 5.237073 5.562513 26 C 3.319155 2.518453 1.525002 2.538018 2.997947 27 C 3.751892 3.587976 2.534604 3.622778 3.664326 28 C 4.416123 4.729767 3.809702 4.770120 4.655322 29 C 4.715266 5.090069 4.354538 5.125933 5.093478 30 C 4.372319 4.400175 3.851719 4.424445 4.634194 31 C 3.676389 3.114031 2.564716 3.127938 3.614971 32 H 3.132196 4.460722 5.220264 6.637589 7.643312 33 H 1.081055 2.858751 3.601232 4.874319 5.925271 34 H 4.413541 2.665743 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131674 5.747491 5.877043 4.951740 5.671674 37 H 8.625565 6.564935 6.820726 6.312902 7.046793 38 H 10.103860 8.352786 8.556538 8.275337 8.863582 39 H 8.645518 7.296838 6.939093 7.074747 7.214826 40 H 6.868776 5.155091 4.627080 4.613638 4.791248 41 H 4.046698 3.828658 2.726203 3.862672 3.817609 42 H 5.547962 6.138367 5.438428 6.176509 6.056793 43 H 5.013811 5.081042 4.701132 5.099704 5.346584 44 H 2.717334 1.091099 2.189647 2.811386 4.223509 45 H 3.299566 1.091280 2.177376 2.732846 4.178949 46 H 6.091040 4.227280 2.788534 2.170420 1.092464 47 H 6.849697 4.710597 3.515007 2.171285 1.092981 48 H 5.882890 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699282 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028543 2.502848 3.717706 1.403228 22 C 5.979266 4.406300 3.774383 2.452352 2.424895 23 C 6.327709 5.206823 4.270279 1.429011 2.800918 24 C 5.545462 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764113 2.486908 3.718390 1.402643 26 C 3.865294 6.247920 5.756191 10.290604 6.763102 27 C 4.872063 7.236188 6.550398 10.519816 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992561 8.553450 12.907454 9.546682 30 C 5.875431 8.224404 7.967954 12.731051 9.097490 31 C 4.534316 6.862769 6.616152 11.491817 7.770048 32 H 6.777138 7.955807 7.073274 8.927366 7.172770 33 H 5.731594 7.623526 7.225565 11.306784 8.092714 34 H 2.423631 4.173433 3.158320 7.100099 3.772271 35 H 2.119431 4.264630 4.333167 9.802865 5.702963 36 H 3.491732 1.080602 2.216019 6.607628 2.940729 37 H 4.829020 2.741450 2.729871 4.583060 2.163392 38 H 6.866427 5.069175 4.648109 2.675454 3.408065 39 H 6.187450 5.883545 4.634032 2.675957 3.408612 40 H 3.784440 4.035262 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924448 10.616716 43 H 6.521786 8.787396 8.671921 13.627368 9.876298 44 H 3.380033 5.139840 5.009022 9.885454 6.130868 45 H 2.556542 3.927163 3.540193 8.132908 4.485799 46 H 2.766994 4.796202 4.187644 8.573825 5.083995 47 H 2.690435 4.482108 4.395356 9.435818 5.582033 48 H 3.436360 5.706857 5.403216 10.241556 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036483 9.077457 9.031274 7.922559 6.712384 27 C 8.698285 9.605506 9.359302 8.137000 7.052968 28 C 10.081536 10.988734 10.717731 9.473249 8.413841 29 C 10.846834 11.853710 11.708772 10.518600 9.377760 30 C 10.332358 11.439385 11.457456 10.361837 9.131769 31 C 8.978992 10.110017 10.189890 9.146944 7.885045 32 H 7.948461 8.400366 8.132902 7.369502 6.859020 33 H 9.105699 10.072801 10.137517 9.239034 8.180489 34 H 5.103346 5.998945 5.846432 4.729966 3.535816 35 H 6.804419 8.074367 8.403207 7.546279 6.171287 36 H 2.932188 4.252795 5.275706 5.288979 4.291945 37 H 1.085012 2.132904 3.389739 3.875431 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247796 9.040389 8.663089 7.389020 6.406312 42 H 11.923904 12.919678 12.745668 11.534790 10.415943 43 H 11.065122 12.224346 12.325168 11.275104 10.012320 44 H 7.095373 8.254104 8.567409 7.791188 6.554816 45 H 5.426161 6.526822 6.825769 6.107342 4.917478 46 H 6.440749 7.428330 7.307565 6.150644 4.920076 47 H 6.779482 7.936257 8.091764 7.127061 5.814715 48 H 7.831979 8.935015 8.935038 7.822237 6.540021 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627986 5.616689 6.436705 7.198462 7.208005 33 H 3.174151 3.707419 4.121293 4.109421 3.623699 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302190 8.312497 9.600775 10.033373 9.220649 37 H 8.340767 9.143985 10.514603 11.166474 10.527510 38 H 10.055782 10.629497 12.015089 12.850799 12.390364 39 H 8.144729 8.174145 9.455684 10.593217 10.578453 40 H 5.893485 6.117414 7.455290 8.467894 8.313832 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995524 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324184 3.653431 4.731985 5.436510 5.219835 47 H 4.007344 4.726428 5.637061 5.957004 5.402464 48 H 2.666407 3.192195 3.926363 4.232193 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472059 0.000000 33 H 3.117163 4.163172 0.000000 34 H 4.434974 5.040312 4.990432 0.000000 35 H 2.835358 7.123707 4.775682 3.474752 0.000000 36 H 7.860926 8.760483 8.544706 5.216190 5.207826 37 H 9.150424 8.403839 9.278519 5.631696 6.818152 38 H 11.044764 9.155427 10.910936 7.022431 8.942674 39 H 9.441215 7.423469 9.517774 5.019200 8.084082 40 H 7.126842 6.494707 7.597334 2.752217 5.630483 41 H 3.369651 5.280843 4.269601 3.172575 4.523807 42 H 3.390748 7.979719 4.876506 6.933496 6.066637 43 H 2.136503 7.996129 4.120421 6.556915 4.579108 44 H 2.813039 5.156231 2.674052 3.644859 2.556627 45 H 4.109387 4.602895 3.785357 2.558479 3.022899 46 H 4.246919 7.426668 6.270236 2.646019 3.063027 47 H 4.426127 8.601575 6.839894 3.874282 2.512202 48 H 3.062284 7.887496 5.749369 3.741843 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312213 0.000000 38 H 4.712215 2.456519 0.000000 39 H 6.302916 4.960174 4.306913 0.000000 40 H 4.764152 4.301287 4.959124 2.472274 0.000000 41 H 8.207930 8.804215 10.086105 7.324556 5.425997 42 H 11.096124 12.249525 13.922148 11.567797 9.485737 43 H 9.734639 11.177314 13.144236 11.543734 9.235789 44 H 6.030750 7.107334 9.061399 8.306297 6.113492 45 H 4.832548 5.528732 7.345113 6.678560 4.606640 46 H 5.807121 6.876368 8.453256 6.377339 4.041528 47 H 5.372215 6.965018 8.864978 7.545738 5.158401 48 H 6.703001 8.111954 9.924056 8.087248 5.702682 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538483 0.000000 45 H 4.566546 7.201886 6.089706 1.771813 0.000000 46 H 3.494518 6.390632 6.054384 4.766714 4.410454 47 H 4.896112 6.870051 5.981432 4.905123 4.824662 48 H 3.557314 5.128274 4.538815 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1694953078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 2.89D-15 for 2203. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2643 497. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 593. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3119 1485. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000036 0.000000710 0.000000302 2 9 0.000000276 0.000001111 0.000000673 3 9 -0.000000459 0.000000359 -0.000000107 4 8 -0.000000156 -0.000000026 -0.000000191 5 7 0.000000648 -0.000000206 0.000000247 6 7 0.000000818 -0.000000579 0.000000287 7 7 0.000000979 -0.000000567 0.000000417 8 7 -0.000000260 0.000000089 -0.000000158 9 7 -0.000000440 -0.000002038 -0.000001162 10 6 0.000000934 -0.000000763 0.000000161 11 6 0.000000988 0.000000033 0.000000572 12 6 0.000000461 0.000000105 0.000000370 13 6 0.000000059 0.000000354 0.000000157 14 6 -0.000000199 0.000000662 0.000000200 15 6 -0.000000599 0.000000795 -0.000000012 16 6 -0.000000010 0.000000409 0.000000077 17 6 -0.000000071 0.000000277 0.000000105 18 6 -0.000000168 -0.000000047 -0.000000080 19 6 -0.000000406 -0.000001691 -0.000001011 20 6 -0.000000176 -0.000000494 -0.000000247 21 6 -0.000000030 -0.000000641 -0.000000323 22 6 0.000000025 -0.000001096 -0.000000567 23 6 -0.000000359 -0.000001273 -0.000000727 24 6 -0.000000481 -0.000001147 -0.000000699 25 6 -0.000000359 -0.000000775 -0.000000541 26 6 -0.000000016 0.000000530 0.000000266 27 6 -0.000000202 0.000000352 0.000000007 28 6 -0.000000236 0.000000514 0.000000108 29 6 -0.000000119 0.000000925 0.000000333 30 6 0.000000106 0.000001094 0.000000484 31 6 0.000000146 0.000000901 0.000000483 32 1 0.000000992 -0.000001131 0.000000101 33 1 0.000000891 0.000000182 0.000000635 34 1 -0.000000168 -0.000000161 -0.000000130 35 1 -0.000000047 0.000000929 0.000000382 36 1 0.000000055 0.000000261 0.000000140 37 1 0.000000119 -0.000000433 -0.000000133 38 1 0.000000028 -0.000001164 -0.000000513 39 1 -0.000000631 -0.000001337 -0.000000939 40 1 -0.000000535 -0.000000605 -0.000000600 41 1 -0.000000314 0.000000051 -0.000000174 42 1 -0.000000145 0.000001040 0.000000376 43 1 0.000000198 0.000001383 0.000000735 44 1 0.000000636 0.000000474 0.000000550 45 1 0.000000529 0.000000063 0.000000375 46 1 -0.000000799 0.000000539 -0.000000245 47 1 -0.000000792 0.000001031 -0.000000015 48 1 -0.000000677 0.000001003 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002038 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000033 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= 9.09D-13 DEPred=-1.26D-11 R=-7.20D-02 Trust test=-7.20D-02 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-2.24841598D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85603 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.932422D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965471 7.979388 6.699118 2 9 0 -1.993586 10.817060 2.790059 3 9 0 2.391078 9.345644 -0.041700 4 8 0 1.083795 8.428311 4.480285 5 7 0 1.110955 11.214348 5.090828 6 7 0 2.125217 10.941051 5.939610 7 7 0 2.681782 12.650524 4.565855 8 7 0 -0.489284 7.380110 6.492278 9 7 0 3.766234 4.199928 11.972470 10 6 0 3.039715 11.827070 5.584909 11 6 0 1.460315 12.231182 4.281564 12 6 0 -0.109731 10.439017 5.114066 13 6 0 -0.053227 9.196319 4.182439 14 6 0 -1.352499 8.344419 4.379584 15 6 0 -1.369607 7.119275 3.455853 16 6 0 -1.475248 7.895612 5.810158 17 6 0 -2.183637 7.277654 8.054228 18 6 0 -0.864003 7.030442 7.772138 19 6 0 2.981163 4.681986 11.262305 20 6 0 0.123673 6.433771 8.681939 21 6 0 -0.110543 6.363050 10.063673 22 6 0 0.820055 5.787223 10.912890 23 6 0 2.016353 5.273843 10.389999 24 6 0 2.265938 5.345796 9.012363 25 6 0 1.325527 5.921030 8.171987 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188208 9.284995 1.974455 28 6 0 1.302798 9.709724 0.659452 29 6 0 0.338854 10.493382 0.044094 30 6 0 -0.779689 10.860659 0.785681 31 6 0 -0.892153 10.436134 2.099933 32 1 0 3.997090 11.884009 6.085696 33 1 0 0.802717 12.631581 3.522667 34 1 0 0.898809 7.980883 5.329979 35 1 0 -2.210900 8.979282 4.143885 36 1 0 -2.733832 7.069997 8.960796 37 1 0 -1.020630 6.776482 10.485653 38 1 0 0.630887 5.739987 11.979863 39 1 0 3.190909 4.948771 8.607955 40 1 0 1.514037 5.969878 7.105428 41 1 0 1.960921 8.672306 2.421530 42 1 0 0.461933 10.806428 -0.986570 43 1 0 -1.566283 11.471868 0.357106 44 1 0 -0.941652 11.087917 4.835976 45 1 0 -0.251920 10.115138 6.146431 46 1 0 -0.489823 6.497031 3.635494 47 1 0 -2.264912 6.519240 3.637492 48 1 0 -1.371362 7.427248 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927239 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795710 0.000000 5 N 5.446909 3.884528 5.610136 2.852281 0.000000 6 N 5.938300 5.186481 6.196134 3.086754 1.350499 7 N 7.632941 5.326735 5.677702 4.515304 2.192189 8 N 2.556056 5.270861 7.406259 2.760692 4.384770 9 N 9.349247 12.699552 13.141907 9.011522 10.178879 10 C 7.218613 5.845120 6.183602 4.073988 2.083184 11 C 6.596204 4.019174 5.280460 3.826628 1.345701 12 C 4.088694 3.015433 5.833647 2.422627 1.446290 13 C 4.036801 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848502 15 C 3.715554 3.808706 5.597530 2.963480 5.059244 16 C 1.737249 4.233737 7.162075 2.932752 4.268477 17 C 1.714649 6.346259 9.526209 4.977268 5.927364 18 C 2.543235 6.358896 8.775636 4.072377 5.347425 19 C 8.188894 11.583014 12.242485 7.976888 9.179137 20 C 3.982879 7.642661 9.472171 4.749097 6.060093 21 C 4.699298 8.734387 10.829245 6.071735 7.053817 22 C 6.073852 9.959730 11.624694 6.958686 7.964591 23 C 6.764699 10.225749 11.204478 6.763509 8.011901 24 C 6.297186 9.316402 9.899015 5.607058 7.152085 25 C 4.981851 7.997047 8.962591 4.469178 6.128523 26 C 5.267917 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595378 4.078214 1.344813 4.035932 4.683780 29 C 7.843984 3.617370 2.352932 4.949672 5.156109 30 C 6.931674 2.343710 3.610207 4.799895 4.715287 31 C 5.611305 1.354449 4.068829 3.688062 3.682868 32 H 8.006223 6.920101 6.824042 4.796507 3.125377 33 H 6.777314 3.412991 5.101469 4.320130 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249230 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257165 10.606046 6.041050 6.850890 37 H 4.423487 8.746147 11.360700 6.574313 7.303591 38 H 6.770154 10.822062 12.673477 7.979717 8.812372 39 H 7.122451 9.755189 9.735951 5.795238 7.480230 40 H 4.926380 7.377060 7.952763 3.622206 5.632545 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994052 6.125553 43 H 7.374027 2.555508 4.510054 5.769469 5.444452 44 H 4.150916 2.316400 6.159085 3.361913 2.072228 45 H 3.497177 3.845949 6.772778 2.721317 2.044502 46 H 4.208564 4.651743 5.471375 2.630549 5.189756 47 H 3.463577 4.388965 6.572918 3.945718 5.962609 48 H 4.611339 3.467618 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452118 6.445465 0.000000 9 N 9.194078 11.289223 7.632528 0.000000 10 C 1.321798 1.358184 5.749139 9.975071 0.000000 11 C 2.203554 1.322365 5.676362 11.356422 2.087228 12 C 2.434862 3.603310 3.376454 10.049231 3.473816 13 C 3.298083 4.422534 2.970542 10.011832 4.295819 14 C 4.612015 5.903614 2.477602 10.051376 5.733516 15 C 5.743588 6.945543 3.172204 10.364951 6.792520 16 C 4.717500 6.437264 1.305051 8.894117 5.990992 17 C 6.038072 8.044177 2.306734 7.760540 7.353783 18 C 5.252281 7.378222 1.378668 6.862484 6.559773 19 C 8.260727 10.412957 6.486681 1.163207 9.126252 20 C 5.642882 7.882518 2.462903 5.393134 6.868957 21 C 6.554739 8.806555 3.732656 4.832391 7.735564 22 C 7.280035 9.531830 4.877855 3.510297 8.354282 23 C 7.206598 9.422254 5.089872 2.592218 8.190295 24 C 6.385021 8.561741 4.252118 3.510859 7.372454 25 C 5.551902 7.754334 2.871214 4.833520 6.671785 26 C 4.023905 4.382673 4.427092 11.345555 4.659749 27 C 4.398063 4.502543 5.182016 11.509319 4.788068 28 C 5.483850 5.080343 6.531503 12.822276 5.635616 29 C 6.176456 5.530723 7.208145 13.915482 6.306664 30 C 5.916750 5.429099 6.690576 13.790395 6.209218 31 C 4.909438 4.874147 5.366030 12.572104 5.435011 32 H 2.101052 2.151162 6.370084 9.682587 1.081941 33 H 3.232416 2.149299 6.169749 12.299365 3.147101 34 H 3.261643 5.056523 1.907529 8.163359 4.409265 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908182 8.932338 3.350784 7.717405 8.207326 37 H 6.921451 9.124485 4.073541 5.635896 8.124784 38 H 8.109793 10.340658 5.835955 3.493170 9.151528 39 H 6.645538 8.712909 4.891964 3.494528 7.514829 40 H 5.142493 7.241829 2.525471 5.647407 6.240703 41 H 4.189401 4.576460 4.923847 10.699615 4.596009 42 H 7.124367 6.257623 8.281162 14.916466 7.132392 43 H 6.713665 6.094986 7.452701 14.704882 6.976483 44 H 3.262708 3.955246 4.086051 10.978986 4.118073 45 H 2.525012 4.187244 2.767007 9.223774 3.752450 46 H 5.647716 6.984992 2.990158 9.638250 6.683350 47 H 6.642694 7.932482 3.470411 10.546364 7.752713 48 H 6.086791 6.954803 4.179246 11.326962 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901003 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969526 2.522589 1.504339 2.481252 17 C 7.214487 4.789557 4.817746 3.915583 4.672556 18 C 6.680888 4.387785 4.270167 3.670775 4.346705 19 C 10.393945 8.972061 8.928114 8.919971 9.263383 20 C 7.399993 5.369003 5.282847 4.933551 5.478301 21 C 8.386617 6.411873 6.528370 6.146312 6.769077 22 C 9.268712 7.491999 7.594968 7.344612 7.885200 23 C 9.275059 7.683406 7.629075 7.543387 7.934275 24 C 8.392737 6.839695 6.597971 6.599051 6.872934 25 C 7.414282 5.641192 5.342750 5.237075 5.562505 26 C 3.319162 2.518453 1.525002 2.538019 2.997949 27 C 3.751907 3.587976 2.534604 3.622778 3.664328 28 C 4.416136 4.729767 3.809702 4.770120 4.655323 29 C 4.715270 5.090069 4.354538 5.125933 5.093479 30 C 4.372316 4.400176 3.851719 4.424445 4.634196 31 C 3.676386 3.114031 2.564716 3.127938 3.614973 32 H 3.132195 4.460723 5.220261 6.637591 7.643310 33 H 1.081055 2.858750 3.601244 4.874322 5.925282 34 H 4.413559 2.665744 1.923670 2.470586 3.066011 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131661 5.747481 5.877039 4.951741 5.671679 37 H 8.625518 6.564895 6.820703 6.312895 7.046799 38 H 10.103829 8.352758 8.556522 8.275333 8.863586 39 H 8.645584 7.296868 6.939112 7.074751 7.214814 40 H 6.868844 5.155129 4.627106 4.613643 4.791233 41 H 4.046718 3.828658 2.726203 3.862673 3.817610 42 H 5.547966 6.138368 5.438428 6.176509 6.056795 43 H 5.013804 5.081043 4.701132 5.099703 5.346586 44 H 2.717328 1.091099 2.189647 2.811382 4.223506 45 H 3.299564 1.091280 2.177377 2.732849 4.178950 46 H 6.091053 4.227280 2.788534 2.170420 1.092464 47 H 6.849702 4.710597 3.515007 2.171285 1.092981 48 H 5.882896 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722665 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327709 5.206822 4.270279 1.429011 2.800917 24 C 5.545463 4.944574 3.764667 2.452433 2.425319 25 C 4.161917 3.764110 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756190 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519816 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745429 29 C 6.579276 8.992559 8.553449 12.907454 9.546681 30 C 5.875430 8.224402 7.967952 12.731051 9.097489 31 C 4.534315 6.862766 6.616150 11.491817 7.770046 32 H 6.777147 7.955816 7.073289 8.927403 7.172792 33 H 5.731592 7.623510 7.225561 11.306799 8.092716 34 H 2.423632 4.173432 3.158320 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607625 2.940727 37 H 4.829015 2.741457 2.729870 4.583061 2.163391 38 H 6.866425 5.069179 4.648109 2.675454 3.408064 39 H 6.187452 5.883540 4.634031 2.675956 3.408612 40 H 3.784443 4.035256 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753094 6.897771 42 H 7.643366 10.059192 9.629702 13.924448 10.616715 43 H 6.521785 8.787392 8.671919 13.627367 9.876297 44 H 3.380025 5.139824 5.009011 9.885451 6.130859 45 H 2.556541 3.927154 3.540186 8.132905 4.485793 46 H 2.766994 4.796206 4.187644 8.573819 5.083994 47 H 2.690436 4.482115 4.395358 9.435813 5.582033 48 H 3.436360 5.706861 5.403216 10.241552 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036471 9.077447 9.031274 7.922570 6.712395 27 C 8.698274 9.605497 9.359303 8.137011 7.052980 28 C 10.081525 10.988724 10.717731 9.473260 8.413852 29 C 10.846823 11.853701 11.708772 10.518610 9.377770 30 C 10.332347 11.439375 11.457456 10.361847 9.131779 31 C 8.978980 10.110007 10.189889 9.146954 7.885056 32 H 7.948455 8.400367 8.132935 7.369566 6.859080 33 H 9.105673 10.072782 10.137528 9.239072 8.180526 34 H 5.103336 5.998937 5.846432 4.729977 3.535830 35 H 6.804415 8.074364 8.403206 7.546282 6.171290 36 H 2.932193 4.252798 5.275703 5.288972 4.291939 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247786 9.040380 8.663090 7.389032 6.406325 42 H 11.923893 12.919669 12.745668 11.534800 10.415953 43 H 11.065110 12.224336 12.325167 11.275113 10.012330 44 H 7.095346 8.254081 8.567405 7.791200 6.554830 45 H 5.426135 6.526800 6.825765 6.107356 4.917495 46 H 6.440753 7.428331 7.307561 6.150633 4.920065 47 H 6.779492 7.936264 8.091761 7.127048 5.814701 48 H 7.831981 8.935015 8.935034 7.822229 6.540014 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627972 5.616671 6.436680 7.198437 7.207983 33 H 3.174170 3.707452 4.121326 4.109444 3.623709 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106761 36 H 7.302188 8.312496 9.600775 10.033372 9.220646 37 H 8.340745 9.143965 10.514583 11.166454 10.527489 38 H 10.055767 10.629482 12.015074 12.850783 12.390348 39 H 8.144748 8.174165 9.455704 10.593236 10.578471 40 H 5.893508 6.117439 7.455313 8.467915 8.313852 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995528 4.059898 45 H 3.463033 4.490934 5.717381 6.142524 5.438013 46 H 3.324186 3.653434 4.731989 5.436514 5.219838 47 H 4.007345 4.726429 5.637062 5.957005 5.402465 48 H 2.666408 3.192195 3.926364 4.232195 3.842984 31 32 33 34 35 31 C 0.000000 32 H 6.472043 0.000000 33 H 3.117169 4.163172 0.000000 34 H 4.434974 5.040322 4.990451 0.000000 35 H 2.835357 7.123707 4.775677 3.474753 0.000000 36 H 7.860922 8.760492 8.544686 5.216189 5.207827 37 H 9.150402 8.403806 9.278467 5.631678 6.818144 38 H 11.044748 9.155410 10.910901 7.022418 8.942669 39 H 9.441233 7.423560 9.517835 5.019218 8.084087 40 H 7.126863 6.494794 7.597398 2.752248 5.630489 41 H 3.369651 5.280826 4.269637 3.172574 4.523807 42 H 3.390748 7.979690 4.876529 6.933496 6.066636 43 H 2.136503 7.996107 4.120421 6.556915 4.579107 44 H 2.813041 5.156232 2.674042 3.644859 2.556624 45 H 4.109389 4.602899 3.785351 2.558478 3.022905 46 H 4.246922 7.426668 6.270254 2.646015 3.063027 47 H 4.426128 8.601576 6.839901 3.874280 2.512201 48 H 3.062286 7.887489 5.749383 3.741839 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312228 0.000000 38 H 4.712221 2.456521 0.000000 39 H 6.302908 4.960175 4.306913 0.000000 40 H 4.764142 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804196 10.086090 7.324577 5.426023 42 H 11.096123 12.249505 13.922132 11.567816 9.485757 43 H 9.734636 11.177292 13.144220 11.543751 9.235807 44 H 6.030733 7.107289 9.061366 8.306323 6.113522 45 H 4.832538 5.528688 7.345082 6.678586 4.606676 46 H 5.807126 6.876374 8.453260 6.377324 4.041508 47 H 5.372224 6.965036 8.864990 7.545718 5.158376 48 H 6.703006 8.111958 9.924058 8.087238 5.702670 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995943 4.538487 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494521 6.390636 6.054387 4.766712 4.410453 47 H 4.896113 6.870053 5.981433 4.905119 4.824664 48 H 3.557314 5.128276 4.538817 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693332187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.55D-15 for 2642. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2642. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3643 726. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000033 0.000000730 0.000000303 2 9 0.000000357 0.000001085 0.000000662 3 9 -0.000000411 0.000000339 -0.000000129 4 8 -0.000000154 -0.000000060 -0.000000021 5 7 0.000000873 -0.000000166 0.000000547 6 7 0.000000531 -0.000000498 -0.000000053 7 7 0.000001228 -0.000000352 0.000000371 8 7 -0.000000219 0.000000061 -0.000000046 9 7 -0.000000364 -0.000002079 -0.000001100 10 6 0.000000932 -0.000000886 0.000000379 11 6 0.000000632 -0.000000372 0.000000445 12 6 0.000000571 0.000000318 0.000000401 13 6 0.000000001 0.000000313 0.000000143 14 6 -0.000000175 0.000000665 0.000000149 15 6 -0.000000660 0.000000818 -0.000000047 16 6 -0.000000090 0.000000424 0.000000198 17 6 -0.000000018 0.000000248 0.000000123 18 6 -0.000000067 -0.000000033 -0.000000236 19 6 -0.000000533 -0.000001612 -0.000001106 20 6 -0.000000200 -0.000000484 -0.000000368 21 6 -0.000000051 -0.000000666 -0.000000258 22 6 -0.000000078 -0.000001077 -0.000000515 23 6 -0.000000198 -0.000001354 -0.000000712 24 6 -0.000000446 -0.000001132 -0.000000689 25 6 -0.000000389 -0.000000712 -0.000000572 26 6 -0.000000031 0.000000536 0.000000168 27 6 -0.000000253 0.000000354 0.000000066 28 6 -0.000000253 0.000000536 0.000000085 29 6 -0.000000111 0.000000907 0.000000309 30 6 0.000000051 0.000001102 0.000000573 31 6 0.000000144 0.000000875 0.000000492 32 1 0.000001056 -0.000001106 0.000000132 33 1 0.000000924 0.000000225 0.000000598 34 1 -0.000000162 -0.000000111 -0.000000194 35 1 -0.000000024 0.000000929 0.000000386 36 1 -0.000000015 0.000000272 0.000000134 37 1 0.000000111 -0.000000492 -0.000000127 38 1 -0.000000008 -0.000001187 -0.000000518 39 1 -0.000000621 -0.000001295 -0.000000958 40 1 -0.000000500 -0.000000593 -0.000000550 41 1 -0.000000339 0.000000063 -0.000000183 42 1 -0.000000146 0.000001053 0.000000353 43 1 0.000000205 0.000001392 0.000000716 44 1 0.000000645 0.000000438 0.000000612 45 1 0.000000526 0.000000039 0.000000277 46 1 -0.000000785 0.000000536 -0.000000237 47 1 -0.000000776 0.000001030 -0.000000024 48 1 -0.000000678 0.000000975 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002079 RMS 0.000000607 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 0.000000045 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= -2.91D-11 DEPred=-9.93D-12 R= 2.93D+00 Trust test= 2.93D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-3.53494419D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235425D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01324 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000028 0.000004 NO Predicted change in Energy=-1.457530D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979383 6.699118 2 9 0 -1.993587 10.817066 2.790059 3 9 0 2.391065 9.345632 -0.041708 4 8 0 1.083791 8.428313 4.480284 5 7 0 1.110965 11.214342 5.090829 6 7 0 2.125212 10.941046 5.939629 7 7 0 2.681815 12.650491 4.565854 8 7 0 -0.489285 7.380118 6.492281 9 7 0 3.766244 4.199948 11.972471 10 6 0 3.039725 11.827049 5.584926 11 6 0 1.460347 12.231157 4.281552 12 6 0 -0.109730 10.439022 5.114062 13 6 0 -0.053230 9.196323 4.182438 14 6 0 -1.352504 8.344427 4.379587 15 6 0 -1.369619 7.119283 3.455855 16 6 0 -1.475251 7.895618 5.810161 17 6 0 -2.183641 7.277647 8.054227 18 6 0 -0.864004 7.030442 7.772139 19 6 0 2.981170 4.682001 11.262306 20 6 0 0.123672 6.433774 8.681940 21 6 0 -0.110562 6.363011 10.063668 22 6 0 0.820038 5.787187 10.912885 23 6 0 2.016358 5.273854 10.390000 24 6 0 2.265962 5.345848 9.012370 25 6 0 1.325548 5.921078 8.171994 26 6 0 0.071668 9.646019 2.730610 27 6 0 1.188199 9.284991 1.974450 28 6 0 1.302788 9.709717 0.659446 29 6 0 0.338845 10.493377 0.044089 30 6 0 -0.779695 10.860659 0.785678 31 6 0 -0.892158 10.436136 2.099932 32 1 0 3.997094 11.883985 6.085725 33 1 0 0.802764 12.631552 3.522640 34 1 0 0.898805 7.980889 5.329980 35 1 0 -2.210904 8.979292 4.143891 36 1 0 -2.733837 7.069986 8.960793 37 1 0 -1.020668 6.776404 10.485645 38 1 0 0.630854 5.739919 11.979854 39 1 0 3.190950 4.948859 8.607965 40 1 0 1.514074 5.969956 7.105439 41 1 0 1.960912 8.672300 2.421525 42 1 0 0.461923 10.806422 -0.986575 43 1 0 -1.566288 11.471871 0.357104 44 1 0 -0.941643 11.087930 4.835969 45 1 0 -0.251925 10.115146 6.146427 46 1 0 -0.489836 6.497037 3.635493 47 1 0 -2.264925 6.519250 3.637498 48 1 0 -1.371378 7.427256 2.407453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927246 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639109 4.246558 4.795711 0.000000 5 N 5.446919 3.884535 5.610140 2.852274 0.000000 6 N 5.938297 5.186489 6.196161 3.086758 1.350499 7 N 7.632952 5.326751 5.677698 4.515284 2.192189 8 N 2.556056 5.270862 7.406259 2.760691 4.384762 9 N 9.349248 12.699551 13.141905 9.011520 10.178862 10 C 7.218614 5.845133 6.183623 4.073981 2.083184 11 C 6.596220 4.019188 5.280442 3.826606 1.345701 12 C 4.088706 3.015432 5.833647 2.422627 1.446290 13 C 4.036806 2.886263 4.882651 1.404054 2.500585 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715547 3.808703 5.597528 2.963483 5.059243 16 C 1.737249 4.233739 7.162074 2.932752 4.268475 17 C 1.714648 6.346264 9.526209 4.977270 5.927370 18 C 2.543235 6.358899 8.775635 4.072378 5.347424 19 C 8.188895 11.583013 12.242483 7.976887 9.179121 20 C 3.982879 7.642663 9.472170 4.749098 6.060087 21 C 4.699296 8.734402 10.829256 6.071749 7.053841 22 C 6.073851 9.959742 11.624705 6.958697 7.964608 23 C 6.764700 10.225750 11.204477 6.763508 8.011888 24 C 6.297189 9.316391 9.899002 5.607042 7.152043 25 C 4.981854 7.997036 8.962577 4.469161 6.128480 26 C 5.267920 2.374904 3.627062 2.359780 3.018345 27 C 6.424961 3.624395 2.348501 2.650283 3.666085 28 C 7.595379 4.078214 1.344813 4.035933 4.683786 29 C 7.843986 3.617370 2.352932 4.949672 5.156117 30 C 6.931678 2.343710 3.610208 4.799896 4.715295 31 C 5.611310 1.354449 4.068829 3.688062 3.682876 32 H 8.006219 6.920115 6.824075 4.796504 3.125377 33 H 6.777339 3.413007 5.101426 4.320102 2.136046 34 H 4.099660 4.781321 5.739720 0.977953 3.249219 35 H 2.845766 2.292924 6.231497 3.357343 4.114238 36 H 2.448639 7.257171 10.606046 6.041052 6.850898 37 H 4.423485 8.746174 11.360722 6.574337 7.303642 38 H 6.770152 10.822081 12.673494 7.979735 8.812405 39 H 7.122454 9.755168 9.735927 5.795211 7.480164 40 H 4.926384 7.377037 7.952736 3.622168 5.632471 41 H 6.561040 4.513746 2.589579 2.251080 3.782800 42 H 8.877449 4.504732 2.597744 5.994053 6.125562 43 H 7.374031 2.555509 4.510054 5.769469 5.444461 44 H 4.150938 2.316398 6.159081 3.361913 2.072229 45 H 3.497186 3.845944 6.772781 2.721319 2.044501 46 H 4.208557 4.651740 5.471370 2.630551 5.189753 47 H 3.463565 4.388964 6.572916 3.945720 5.962608 48 H 4.611332 3.467614 4.882062 3.365500 5.263512 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452103 6.445450 0.000000 9 N 9.194051 11.289182 7.632529 0.000000 10 C 1.321798 1.358184 5.749121 9.975030 0.000000 11 C 2.203554 1.322366 5.676352 11.356396 2.087228 12 C 2.434861 3.603310 3.376454 10.049228 3.473815 13 C 3.298088 4.422528 2.970542 10.011831 4.295819 14 C 4.612014 5.903610 2.477602 10.051377 5.733513 15 C 5.743591 6.945536 3.172208 10.364958 6.792519 16 C 4.717491 6.437260 1.305051 8.894117 5.990984 17 C 6.038065 8.044182 2.306733 7.760541 7.353778 18 C 5.252269 7.378214 1.378668 6.862484 6.559759 19 C 8.260702 10.412920 6.486681 1.163207 9.126213 20 C 5.642866 7.882501 2.462903 5.393135 6.868935 21 C 6.554754 8.806574 3.732660 4.832390 7.735577 22 C 7.280042 9.531839 4.877858 3.510297 8.354285 23 C 7.206575 9.422223 5.089873 2.592217 8.190261 24 C 6.384966 8.561673 4.252116 3.510859 7.372383 25 C 5.551846 7.754270 2.871211 4.833520 6.671717 26 C 4.023920 4.382674 4.427092 11.345553 4.659761 27 C 4.398084 4.502538 5.182015 11.509318 4.788083 28 C 5.483874 5.080343 6.531502 12.822274 5.635636 29 C 6.176479 5.530732 7.208145 13.915481 6.306687 30 C 5.916768 5.429114 6.690576 13.790394 6.209240 31 C 4.909452 4.874158 5.366030 12.572103 5.435028 32 H 2.101052 2.151162 6.370063 9.682536 1.081941 33 H 3.232416 2.149299 6.169742 12.299342 3.147101 34 H 3.261637 5.056501 1.907528 8.163358 4.409250 35 H 5.086752 6.131431 3.322087 10.947835 6.144542 36 H 6.908176 8.932346 3.350784 7.717408 8.207322 37 H 6.921493 9.124538 4.073548 5.635894 8.124829 38 H 8.109818 10.340689 5.835959 3.493170 9.151552 39 H 6.645458 8.712807 4.891960 3.494529 7.514727 40 H 5.142405 7.241730 2.525464 5.647406 6.240601 41 H 4.189422 4.576445 4.923845 10.699614 4.596019 42 H 7.124392 6.257634 8.281162 14.916465 7.132417 43 H 6.713682 6.095006 7.452702 14.704880 6.976506 44 H 3.262704 3.955251 4.086057 10.978987 4.118073 45 H 2.525006 4.187244 2.767008 9.223776 3.752446 46 H 5.647719 6.984979 2.990162 9.638259 6.683346 47 H 6.642694 7.932477 3.470415 10.546371 7.752710 48 H 6.086799 6.954800 4.179249 11.326970 6.993736 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392781 1.554162 0.000000 14 C 4.798794 2.543870 1.566112 0.000000 15 C 5.900995 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969530 2.522590 1.504339 2.481251 17 C 7.214499 4.789569 4.817750 3.915583 4.672551 18 C 6.680886 4.387792 4.270169 3.670776 4.346705 19 C 10.393920 8.972059 8.928114 8.919973 9.263389 20 C 7.399984 5.369008 5.282849 4.933551 5.478302 21 C 8.386642 6.411901 6.528386 6.146317 6.769074 22 C 9.268728 7.492021 7.594980 7.344617 7.885199 23 C 9.275039 7.683406 7.629075 7.543388 7.934280 24 C 8.392683 6.839674 6.597958 6.599049 6.872945 25 C 7.414230 5.641169 5.342735 5.237073 5.562516 26 C 3.319155 2.518453 1.525002 2.538018 2.997947 27 C 3.751890 3.587976 2.534604 3.622777 3.664326 28 C 4.416123 4.729767 3.809702 4.770120 4.655321 29 C 4.715267 5.090069 4.354538 5.125933 5.093477 30 C 4.372321 4.400175 3.851719 4.424445 4.634194 31 C 3.676391 3.114030 2.564716 3.127938 3.614970 32 H 3.132196 4.460722 5.220264 6.637588 7.643311 33 H 1.081055 2.858751 3.601230 4.874319 5.925270 34 H 4.413538 2.665743 1.923669 2.470586 3.066015 35 H 4.906288 2.736234 2.168904 1.093369 2.154248 36 H 8.131677 5.747494 5.877044 4.951740 5.671672 37 H 8.625574 6.564943 6.820730 6.312904 7.046792 38 H 10.103865 8.352792 8.556541 8.275338 8.863582 39 H 8.645502 7.296830 6.939088 7.074746 7.214829 40 H 6.868760 5.155082 4.627075 4.613637 4.791252 41 H 4.046694 3.828658 2.726203 3.862672 3.817609 42 H 5.547963 6.138367 5.438428 6.176509 6.056792 43 H 5.013814 5.081042 4.701132 5.099704 5.346584 44 H 2.717334 1.091099 2.189648 2.811387 4.223509 45 H 3.299566 1.091280 2.177376 2.732845 4.178948 46 H 6.091038 4.227281 2.788534 2.170420 1.092464 47 H 6.849697 4.710597 3.515007 2.171285 1.092981 48 H 5.882889 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699282 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722668 3.028542 2.502848 3.717706 1.403228 22 C 5.979266 4.406300 3.774383 2.452351 2.424895 23 C 6.327710 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944578 3.764668 2.452433 2.425319 25 C 4.161916 3.764114 2.486908 3.718390 1.402643 26 C 3.865294 6.247920 5.756192 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126852 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992561 8.553450 12.907453 9.546682 30 C 5.875431 8.224405 7.967954 12.731050 9.097490 31 C 4.534316 6.862770 6.616152 11.491816 7.770048 32 H 6.777135 7.955805 7.073270 8.927355 7.172763 33 H 5.731595 7.623529 7.225565 11.306779 8.092713 34 H 2.423631 4.173433 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216019 6.607628 2.940729 37 H 4.829021 2.741449 2.729871 4.583060 2.163392 38 H 6.866428 5.069175 4.648109 2.675454 3.408065 39 H 6.187450 5.883545 4.634032 2.675956 3.408612 40 H 3.784440 4.035263 2.687820 4.592465 2.152603 41 H 4.888078 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616716 43 H 6.521786 8.787397 8.671922 13.627367 9.876299 44 H 3.380035 5.139844 5.009024 9.885454 6.130869 45 H 2.556542 3.927165 3.540194 8.132907 4.485800 46 H 2.766994 4.796201 4.187644 8.573827 5.083997 47 H 2.690435 4.482106 4.395356 9.435820 5.582033 48 H 3.436360 5.706856 5.403216 10.241558 6.526206 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036486 9.077459 9.031274 7.922557 6.712381 27 C 8.698287 9.605508 9.359302 8.136998 7.052965 28 C 10.081538 10.988735 10.717730 9.473246 8.413839 29 C 10.846836 11.853712 11.708772 10.518598 9.377757 30 C 10.332361 11.439387 11.457456 10.361835 9.131767 31 C 8.978994 10.110019 10.189889 9.146942 7.885043 32 H 7.948461 8.400363 8.132892 7.369484 6.859004 33 H 9.105703 10.072803 10.137513 9.239024 8.180481 34 H 5.103348 5.998947 5.846432 4.729964 3.535813 35 H 6.804419 8.074368 8.403207 7.546279 6.171286 36 H 2.932187 4.252795 5.275706 5.288980 4.291947 37 H 1.085012 2.132904 3.389739 3.875431 3.404305 38 H 2.147023 1.084641 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394876 2.142716 1.084191 41 H 8.247799 9.040391 8.663089 7.389017 6.406310 42 H 11.923906 12.919680 12.745668 11.534788 10.415941 43 H 11.065124 12.224348 12.325168 11.275102 10.012318 44 H 7.095379 8.254108 8.567410 7.791185 6.554813 45 H 5.426166 6.526826 6.825769 6.107339 4.917474 46 H 6.440749 7.428330 7.307568 6.150648 4.920080 47 H 6.779481 7.936256 8.091766 7.127065 5.814719 48 H 7.831980 8.935015 8.935040 7.822239 6.540024 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627988 5.616693 6.436710 7.198468 7.208010 33 H 3.174149 3.707415 4.121289 4.109419 3.623699 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302191 8.312497 9.600776 10.033374 9.220649 37 H 8.340771 9.143989 10.514607 11.166479 10.527514 38 H 10.055786 10.629500 12.015092 12.850802 12.390367 39 H 8.144725 8.174140 9.455680 10.593213 10.578449 40 H 5.893480 6.117409 7.455286 8.467890 8.313828 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745622 3.996887 4.937639 4.995523 4.059893 45 H 3.463033 4.490935 5.717383 6.142523 5.438010 46 H 3.324183 3.653430 4.731984 5.436509 5.219834 47 H 4.007343 4.726427 5.637061 5.957003 5.402464 48 H 2.666407 3.192194 3.926363 4.232192 3.842981 31 32 33 34 35 31 C 0.000000 32 H 6.472063 0.000000 33 H 3.117164 4.163173 0.000000 34 H 4.434974 5.040308 4.990428 0.000000 35 H 2.835358 7.123706 4.775684 3.474752 0.000000 36 H 7.860927 8.760481 8.544711 5.216190 5.207826 37 H 9.150428 8.403845 9.278529 5.631700 6.818153 38 H 11.044767 9.155429 10.910941 7.022433 8.942675 39 H 9.441211 7.423445 9.517759 5.019195 8.084081 40 H 7.126838 6.494685 7.597320 2.752210 5.630482 41 H 3.369651 5.280845 4.269595 3.172575 4.523807 42 H 3.390748 7.979725 4.876504 6.933496 6.066638 43 H 2.136503 7.996134 4.120423 6.556915 4.579108 44 H 2.813038 5.156231 2.674053 3.644859 2.556628 45 H 4.109386 4.602894 3.785357 2.558480 3.022898 46 H 4.246918 7.426667 6.270234 2.646021 3.063027 47 H 4.426126 8.601574 6.839894 3.874283 2.512202 48 H 3.062284 7.887497 5.749368 3.741844 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312209 0.000000 38 H 4.712213 2.456519 0.000000 39 H 6.302918 4.960174 4.306913 0.000000 40 H 4.764154 4.301287 4.959124 2.472274 0.000000 41 H 8.207930 8.804219 10.086108 7.324551 5.425991 42 H 11.096125 12.249529 13.922151 11.567793 9.485733 43 H 9.734640 11.177318 13.144239 11.543730 9.235785 44 H 6.030755 7.107344 9.061405 8.306291 6.113485 45 H 4.832551 5.528741 7.345120 6.678554 4.606632 46 H 5.807120 6.876366 8.453256 6.377344 4.041534 47 H 5.372212 6.965014 8.864976 7.545743 5.158408 48 H 6.703000 8.111953 9.924056 8.087251 5.702686 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482146 5.995937 4.538482 0.000000 45 H 4.566547 7.201886 6.089705 1.771813 0.000000 46 H 3.494517 6.390631 6.054383 4.766715 4.410454 47 H 4.896112 6.870051 5.981432 4.905124 4.824662 48 H 3.557314 5.128273 4.538814 4.413943 4.738971 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695740285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000022 -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 1536. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2641 498. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 993. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2213 1157. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000008 0.000000703 0.000000302 2 9 0.000000264 0.000001114 0.000000678 3 9 -0.000000470 0.000000363 -0.000000098 4 8 -0.000000147 -0.000000028 -0.000000205 5 7 0.000000616 -0.000000168 0.000000184 6 7 0.000000882 -0.000000631 0.000000383 7 7 0.000000885 -0.000000620 0.000000415 8 7 -0.000000241 0.000000078 -0.000000157 9 7 -0.000000451 -0.000002031 -0.000001172 10 6 0.000000941 -0.000000715 0.000000113 11 6 0.000001088 0.000000119 0.000000559 12 6 0.000000415 0.000000055 0.000000362 13 6 0.000000061 0.000000337 0.000000159 14 6 -0.000000193 0.000000657 0.000000205 15 6 -0.000000596 0.000000798 -0.000000008 16 6 -0.000000056 0.000000437 0.000000036 17 6 -0.000000065 0.000000279 0.000000097 18 6 -0.000000191 -0.000000061 -0.000000011 19 6 -0.000000305 -0.000001753 -0.000000921 20 6 -0.000000188 -0.000000488 -0.000000256 21 6 -0.000000042 -0.000000631 -0.000000322 22 6 -0.000000042 -0.000001063 -0.000000559 23 6 -0.000000372 -0.000001267 -0.000000733 24 6 -0.000000481 -0.000001139 -0.000000773 25 6 -0.000000361 -0.000000775 -0.000000554 26 6 -0.000000013 0.000000528 0.000000288 27 6 -0.000000175 0.000000346 -0.000000018 28 6 -0.000000243 0.000000522 0.000000099 29 6 -0.000000114 0.000000920 0.000000343 30 6 0.000000120 0.000001092 0.000000468 31 6 0.000000126 0.000000923 0.000000465 32 1 0.000000976 -0.000001137 0.000000097 33 1 0.000000904 0.000000164 0.000000661 34 1 -0.000000171 -0.000000164 -0.000000120 35 1 -0.000000050 0.000000932 0.000000382 36 1 0.000000066 0.000000261 0.000000131 37 1 0.000000126 -0.000000430 -0.000000137 38 1 0.000000029 -0.000001161 -0.000000502 39 1 -0.000000623 -0.000001346 -0.000000944 40 1 -0.000000537 -0.000000607 -0.000000606 41 1 -0.000000311 0.000000049 -0.000000171 42 1 -0.000000146 0.000001038 0.000000384 43 1 0.000000199 0.000001381 0.000000738 44 1 0.000000631 0.000000483 0.000000544 45 1 0.000000526 0.000000058 0.000000402 46 1 -0.000000797 0.000000539 -0.000000245 47 1 -0.000000792 0.000001033 -0.000000014 48 1 -0.000000677 0.000001006 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002031 RMS 0.000000607 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 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= -1.64D-11 DEPred=-1.46D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-3.42530152D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235417D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85603 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 -0.00000 0.00000 0.00000 0.00000 2.14387 A41 2.15706 0.00000 0.00000 -0.00000 -0.00000 2.15705 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 0.00000 -0.00000 -0.00000 2.24930 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11524 0.00000 0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09904 -0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 -0.00000 0.00000 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0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000028 0.000004 NO Predicted change in Energy=-1.493867D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965472 7.979387 6.699118 2 9 0 -1.993586 10.817060 2.790059 3 9 0 2.391078 9.345644 -0.041700 4 8 0 1.083795 8.428310 4.480285 5 7 0 1.110955 11.214348 5.090828 6 7 0 2.125217 10.941050 5.939609 7 7 0 2.681781 12.650525 4.565855 8 7 0 -0.489284 7.380110 6.492278 9 7 0 3.766234 4.199928 11.972470 10 6 0 3.039715 11.827070 5.584908 11 6 0 1.460314 12.231182 4.281564 12 6 0 -0.109731 10.439017 5.114066 13 6 0 -0.053226 9.196319 4.182439 14 6 0 -1.352499 8.344419 4.379584 15 6 0 -1.369607 7.119276 3.455853 16 6 0 -1.475248 7.895612 5.810158 17 6 0 -2.183637 7.277653 8.054228 18 6 0 -0.864003 7.030441 7.772138 19 6 0 2.981162 4.681985 11.262305 20 6 0 0.123672 6.433771 8.681940 21 6 0 -0.110543 6.363051 10.063674 22 6 0 0.820055 5.787223 10.912890 23 6 0 2.016352 5.273843 10.389999 24 6 0 2.265938 5.345796 9.012364 25 6 0 1.325526 5.921030 8.171987 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188208 9.284995 1.974455 28 6 0 1.302798 9.709724 0.659452 29 6 0 0.338854 10.493382 0.044094 30 6 0 -0.779689 10.860659 0.785681 31 6 0 -0.892153 10.436134 2.099933 32 1 0 3.997091 11.884009 6.085694 33 1 0 0.802715 12.631582 3.522668 34 1 0 0.898809 7.980883 5.329979 35 1 0 -2.210900 8.979282 4.143885 36 1 0 -2.733832 7.069996 8.960796 37 1 0 -1.020630 6.776483 10.485653 38 1 0 0.630887 5.739988 11.979863 39 1 0 3.190908 4.948771 8.607955 40 1 0 1.514037 5.969877 7.105428 41 1 0 1.960921 8.672306 2.421530 42 1 0 0.461933 10.806428 -0.986570 43 1 0 -1.566283 11.471868 0.357106 44 1 0 -0.941652 11.087917 4.835976 45 1 0 -0.251920 10.115138 6.146431 46 1 0 -0.489823 6.497031 3.635494 47 1 0 -2.264912 6.519240 3.637492 48 1 0 -1.371362 7.427249 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927240 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795710 0.000000 5 N 5.446910 3.884527 5.610135 2.852281 0.000000 6 N 5.938301 5.186481 6.196133 3.086754 1.350499 7 N 7.632942 5.326734 5.677703 4.515304 2.192189 8 N 2.556056 5.270861 7.406259 2.760692 4.384770 9 N 9.349247 12.699552 13.141907 9.011522 10.178879 10 C 7.218614 5.845119 6.183601 4.073988 2.083184 11 C 6.596204 4.019173 5.280461 3.826629 1.345701 12 C 4.088694 3.015433 5.833647 2.422627 1.446290 13 C 4.036802 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715554 3.808706 5.597530 2.963480 5.059244 16 C 1.737249 4.233737 7.162075 2.932752 4.268477 17 C 1.714649 6.346259 9.526209 4.977268 5.927364 18 C 2.543235 6.358896 8.775636 4.072377 5.347425 19 C 8.188894 11.583014 12.242485 7.976888 9.179137 20 C 3.982879 7.642661 9.472171 4.749098 6.060093 21 C 4.699298 8.734387 10.829245 6.071736 7.053817 22 C 6.073852 9.959730 11.624694 6.958686 7.964592 23 C 6.764699 10.225749 11.204478 6.763509 8.011901 24 C 6.297186 9.316402 9.899016 5.607058 7.152086 25 C 4.981851 7.997048 8.962591 4.469179 6.128524 26 C 5.267917 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595378 4.078214 1.344813 4.035932 4.683780 29 C 7.843984 3.617370 2.352932 4.949671 5.156109 30 C 6.931674 2.343710 3.610207 4.799895 4.715286 31 C 5.611305 1.354449 4.068829 3.688062 3.682868 32 H 8.006225 6.920101 6.824041 4.796507 3.125377 33 H 6.777314 3.412991 5.101471 4.320131 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249230 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257166 10.606046 6.041050 6.850890 37 H 4.423487 8.746147 11.360700 6.574313 7.303591 38 H 6.770154 10.822062 12.673477 7.979717 8.812372 39 H 7.122451 9.755189 9.735952 5.795238 7.480231 40 H 4.926379 7.377060 7.952763 3.622207 5.632545 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994052 6.125553 43 H 7.374027 2.555508 4.510054 5.769469 5.444451 44 H 4.150916 2.316399 6.159085 3.361913 2.072228 45 H 3.497178 3.845949 6.772778 2.721317 2.044502 46 H 4.208563 4.651743 5.471375 2.630549 5.189756 47 H 3.463577 4.388965 6.572918 3.945718 5.962609 48 H 4.611339 3.467618 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452118 6.445466 0.000000 9 N 9.194078 11.289224 7.632528 0.000000 10 C 1.321798 1.358184 5.749140 9.975072 0.000000 11 C 2.203554 1.322365 5.676363 11.356423 2.087228 12 C 2.434862 3.603310 3.376454 10.049230 3.473816 13 C 3.298083 4.422534 2.970542 10.011832 4.295818 14 C 4.612015 5.903614 2.477602 10.051375 5.733516 15 C 5.743588 6.945543 3.172204 10.364951 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038073 8.044178 2.306734 7.760540 7.353784 18 C 5.252282 7.378223 1.378668 6.862484 6.559774 19 C 8.260728 10.412958 6.486681 1.163207 9.126253 20 C 5.642883 7.882519 2.462903 5.393134 6.868958 21 C 6.554740 8.806555 3.732656 4.832391 7.735565 22 C 7.280035 9.531831 4.877855 3.510297 8.354283 23 C 7.206599 9.422255 5.089872 2.592218 8.190296 24 C 6.385021 8.561742 4.252118 3.510859 7.372455 25 C 5.551903 7.754335 2.871214 4.833520 6.671786 26 C 4.023904 4.382673 4.427092 11.345555 4.659748 27 C 4.398062 4.502544 5.182016 11.509319 4.788068 28 C 5.483849 5.080343 6.531503 12.822276 5.635615 29 C 6.176455 5.530723 7.208145 13.915482 6.306663 30 C 5.916749 5.429098 6.690576 13.790395 6.209217 31 C 4.909437 4.874146 5.366030 12.572104 5.435011 32 H 2.101052 2.151162 6.370084 9.682589 1.081941 33 H 3.232416 2.149299 6.169750 12.299365 3.147101 34 H 3.261643 5.056523 1.907529 8.163359 4.409265 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908183 8.932339 3.350784 7.717404 8.207327 37 H 6.921452 9.124485 4.073541 5.635896 8.124785 38 H 8.109793 10.340658 5.835955 3.493170 9.151529 39 H 6.645539 8.712910 4.891964 3.494528 7.514830 40 H 5.142494 7.241831 2.525471 5.647407 6.240704 41 H 4.189400 4.576460 4.923847 10.699615 4.596008 42 H 7.124366 6.257622 8.281162 14.916466 7.132390 43 H 6.713664 6.094985 7.452701 14.704882 6.976482 44 H 3.262708 3.955246 4.086050 10.978986 4.118073 45 H 2.525013 4.187244 2.767007 9.223773 3.752450 46 H 5.647715 6.984993 2.990158 9.638250 6.683350 47 H 6.642694 7.932483 3.470412 10.546364 7.752713 48 H 6.086790 6.954803 4.179246 11.326962 6.993730 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901003 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969526 2.522589 1.504339 2.481252 17 C 7.214487 4.789557 4.817746 3.915583 4.672556 18 C 6.680888 4.387785 4.270167 3.670775 4.346705 19 C 10.393945 8.972060 8.928114 8.919971 9.263383 20 C 7.399993 5.369003 5.282847 4.933551 5.478301 21 C 8.386617 6.411873 6.528370 6.146312 6.769078 22 C 9.268712 7.491999 7.594968 7.344612 7.885200 23 C 9.275060 7.683405 7.629075 7.543387 7.934275 24 C 8.392737 6.839695 6.597971 6.599051 6.872934 25 C 7.414282 5.641192 5.342750 5.237075 5.562505 26 C 3.319163 2.518453 1.525002 2.538019 2.997949 27 C 3.751908 3.587975 2.534604 3.622778 3.664328 28 C 4.416136 4.729767 3.809702 4.770120 4.655323 29 C 4.715271 5.090069 4.354538 5.125933 5.093479 30 C 4.372316 4.400176 3.851719 4.424445 4.634196 31 C 3.676386 3.114031 2.564716 3.127938 3.614973 32 H 3.132195 4.460723 5.220261 6.637591 7.643310 33 H 1.081055 2.858750 3.601245 4.874322 5.925282 34 H 4.413559 2.665744 1.923670 2.470586 3.066012 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131662 5.747481 5.877040 4.951741 5.671679 37 H 8.625517 6.564894 6.820703 6.312895 7.046799 38 H 10.103829 8.352757 8.556522 8.275332 8.863586 39 H 8.645585 7.296868 6.939112 7.074751 7.214814 40 H 6.868845 5.155129 4.627106 4.613643 4.791233 41 H 4.046719 3.828658 2.726203 3.862673 3.817610 42 H 5.547966 6.138368 5.438428 6.176509 6.056795 43 H 5.013803 5.081043 4.701132 5.099703 5.346586 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178950 46 H 6.091053 4.227280 2.788534 2.170420 1.092464 47 H 6.849702 4.710597 3.515007 2.171285 1.092981 48 H 5.882897 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722665 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327709 5.206822 4.270279 1.429010 2.800917 24 C 5.545463 4.944574 3.764667 2.452432 2.425319 25 C 4.161917 3.764110 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756190 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519816 7.365668 28 C 6.126852 8.529533 7.903410 11.853926 8.745429 29 C 6.579276 8.992559 8.553449 12.907454 9.546681 30 C 5.875430 8.224402 7.967952 12.731051 9.097489 31 C 4.534315 6.862766 6.616150 11.491816 7.770046 32 H 6.777147 7.955818 7.073291 8.927405 7.172793 33 H 5.731592 7.623510 7.225561 11.306799 8.092716 34 H 2.423632 4.173433 3.158320 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829015 2.741457 2.729870 4.583061 2.163391 38 H 6.866425 5.069179 4.648109 2.675454 3.408064 39 H 6.187452 5.883540 4.634031 2.675956 3.408612 40 H 3.784443 4.035256 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753094 6.897772 42 H 7.643366 10.059192 9.629702 13.924448 10.616715 43 H 6.521785 8.787392 8.671919 13.627367 9.876297 44 H 3.380025 5.139824 5.009011 9.885451 6.130859 45 H 2.556542 3.927154 3.540186 8.132904 4.485793 46 H 2.766994 4.796206 4.187644 8.573819 5.083994 47 H 2.690436 4.482115 4.395358 9.435813 5.582033 48 H 3.436360 5.706861 5.403216 10.241552 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036471 9.077447 9.031274 7.922570 6.712395 27 C 8.698274 9.605497 9.359303 8.137011 7.052980 28 C 10.081525 10.988724 10.717731 9.473260 8.413853 29 C 10.846823 11.853701 11.708772 10.518610 9.377770 30 C 10.332347 11.439375 11.457456 10.361847 9.131779 31 C 8.978980 10.110007 10.189889 9.146954 7.885056 32 H 7.948456 8.400368 8.132937 7.369567 6.859081 33 H 9.105673 10.072782 10.137529 9.239073 8.180527 34 H 5.103336 5.998937 5.846432 4.729977 3.535830 35 H 6.804415 8.074364 8.403206 7.546282 6.171290 36 H 2.932193 4.252798 5.275703 5.288972 4.291938 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247787 9.040381 8.663090 7.389032 6.406326 42 H 11.923893 12.919669 12.745668 11.534800 10.415954 43 H 11.065110 12.224336 12.325167 11.275113 10.012330 44 H 7.095345 8.254081 8.567405 7.791200 6.554830 45 H 5.426134 6.526800 6.825765 6.107356 4.917495 46 H 6.440753 7.428331 7.307561 6.150633 4.920066 47 H 6.779492 7.936264 8.091761 7.127049 5.814702 48 H 7.831981 8.935015 8.935035 7.822229 6.540014 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627972 5.616670 6.436678 7.198435 7.207982 33 H 3.174171 3.707453 4.121328 4.109446 3.623709 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106761 36 H 7.302188 8.312496 9.600775 10.033372 9.220646 37 H 8.340745 9.143965 10.514583 11.166454 10.527488 38 H 10.055767 10.629482 12.015074 12.850783 12.390348 39 H 8.144748 8.174165 9.455704 10.593236 10.578471 40 H 5.893509 6.117439 7.455313 8.467916 8.313852 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995528 4.059898 45 H 3.463033 4.490934 5.717381 6.142524 5.438013 46 H 3.324186 3.653434 4.731989 5.436514 5.219838 47 H 4.007345 4.726429 5.637062 5.957005 5.402465 48 H 2.666408 3.192195 3.926364 4.232195 3.842984 31 32 33 34 35 31 C 0.000000 32 H 6.472043 0.000000 33 H 3.117170 4.163172 0.000000 34 H 4.434974 5.040322 4.990452 0.000000 35 H 2.835357 7.123707 4.775676 3.474753 0.000000 36 H 7.860923 8.760494 8.544686 5.216189 5.207827 37 H 9.150401 8.403808 9.278467 5.631678 6.818144 38 H 11.044748 9.155411 10.910901 7.022418 8.942669 39 H 9.441233 7.423561 9.517836 5.019218 8.084087 40 H 7.126863 6.494796 7.597399 2.752248 5.630489 41 H 3.369651 5.280825 4.269639 3.172574 4.523807 42 H 3.390748 7.979689 4.876530 6.933496 6.066636 43 H 2.136503 7.996106 4.120421 6.556915 4.579107 44 H 2.813041 5.156232 2.674041 3.644859 2.556624 45 H 4.109389 4.602900 3.785351 2.558478 3.022905 46 H 4.246922 7.426669 6.270255 2.646015 3.063027 47 H 4.426128 8.601576 6.839901 3.874280 2.512201 48 H 3.062286 7.887488 5.749384 3.741839 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312229 0.000000 38 H 4.712221 2.456521 0.000000 39 H 6.302908 4.960175 4.306913 0.000000 40 H 4.764141 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804196 10.086090 7.324578 5.426024 42 H 11.096123 12.249505 13.922132 11.567816 9.485757 43 H 9.734636 11.177292 13.144220 11.543751 9.235807 44 H 6.030733 7.107289 9.061366 8.306323 6.113522 45 H 4.832538 5.528687 7.345081 6.678586 4.606676 46 H 5.807126 6.876375 8.453260 6.377324 4.041509 47 H 5.372224 6.965036 8.864990 7.545718 5.158376 48 H 6.703006 8.111958 9.924058 8.087238 5.702671 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995943 4.538487 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494521 6.390636 6.054387 4.766712 4.410453 47 H 4.896113 6.870053 5.981433 4.905119 4.824664 48 H 3.557314 5.128276 4.538817 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693214383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000022 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 767. 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 4.00D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2799 368. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000035 0.000000711 0.000000334 2 9 0.000000357 0.000001083 0.000000668 3 9 -0.000000416 0.000000340 -0.000000119 4 8 -0.000000116 -0.000000071 -0.000000019 5 7 0.000000687 -0.000000212 0.000000525 6 7 0.000000655 -0.000000565 0.000000059 7 7 0.000001215 -0.000000507 0.000000539 8 7 -0.000000117 0.000000046 -0.000000087 9 7 -0.000000392 -0.000002060 -0.000001126 10 6 0.000000953 -0.000000682 0.000000191 11 6 0.000000808 -0.000000240 0.000000384 12 6 0.000000518 0.000000286 0.000000383 13 6 -0.000000015 0.000000284 0.000000166 14 6 -0.000000166 0.000000657 0.000000159 15 6 -0.000000676 0.000000824 -0.000000044 16 6 -0.000000218 0.000000462 0.000000170 17 6 -0.000000045 0.000000266 0.000000090 18 6 -0.000000133 -0.000000048 -0.000000138 19 6 -0.000000401 -0.000001692 -0.000000987 20 6 -0.000000183 -0.000000484 -0.000000371 21 6 -0.000000067 -0.000000656 -0.000000277 22 6 -0.000000163 -0.000001036 -0.000000489 23 6 -0.000000235 -0.000001333 -0.000000757 24 6 -0.000000427 -0.000001134 -0.000000762 25 6 -0.000000415 -0.000000695 -0.000000587 26 6 -0.000000037 0.000000546 0.000000163 27 6 -0.000000216 0.000000342 0.000000037 28 6 -0.000000269 0.000000556 0.000000061 29 6 -0.000000107 0.000000895 0.000000332 30 6 0.000000071 0.000001093 0.000000567 31 6 0.000000109 0.000000905 0.000000463 32 1 0.000001008 -0.000001136 0.000000130 33 1 0.000000884 0.000000224 0.000000589 34 1 -0.000000171 -0.000000110 -0.000000188 35 1 -0.000000017 0.000000933 0.000000388 36 1 -0.000000006 0.000000280 0.000000115 37 1 0.000000132 -0.000000492 -0.000000126 38 1 0.000000004 -0.000001182 -0.000000496 39 1 -0.000000608 -0.000001317 -0.000000959 40 1 -0.000000497 -0.000000608 -0.000000548 41 1 -0.000000341 0.000000061 -0.000000172 42 1 -0.000000148 0.000001054 0.000000358 43 1 0.000000205 0.000001391 0.000000719 44 1 0.000000646 0.000000448 0.000000615 45 1 0.000000533 0.000000032 0.000000297 46 1 -0.000000775 0.000000532 -0.000000234 47 1 -0.000000768 0.000001034 -0.000000026 48 1 -0.000000677 0.000000976 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002060 RMS 0.000000605 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 0.000000030 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= 3.91D-11 DEPred=-1.49D-11 R=-2.62D+00 Trust test=-2.62D+00 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-1.54202120D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235425D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.520768D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979384 6.699118 2 9 0 -1.993587 10.817064 2.790059 3 9 0 2.391070 9.345637 -0.041705 4 8 0 1.083792 8.428312 4.480284 5 7 0 1.110961 11.214343 5.090830 6 7 0 2.125212 10.941046 5.939624 7 7 0 2.681805 12.650500 4.565856 8 7 0 -0.489285 7.380115 6.492279 9 7 0 3.766242 4.199943 11.972470 10 6 0 3.039721 11.827054 5.584923 11 6 0 1.460338 12.231164 4.281557 12 6 0 -0.109731 10.439020 5.114063 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352503 8.344424 4.379586 15 6 0 -1.369615 7.119280 3.455854 16 6 0 -1.475251 7.895616 5.810159 17 6 0 -2.183640 7.277649 8.054227 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981169 4.681998 11.262305 20 6 0 0.123672 6.433773 8.681939 21 6 0 -0.110555 6.363026 10.063670 22 6 0 0.820044 5.787201 10.912887 23 6 0 2.016357 5.273851 10.389999 24 6 0 2.265954 5.345830 9.012367 25 6 0 1.325540 5.921061 8.171991 26 6 0 0.071670 9.646019 2.730610 27 6 0 1.188202 9.284993 1.974452 28 6 0 1.302791 9.709721 0.659448 29 6 0 0.338848 10.493380 0.044091 30 6 0 -0.779694 10.860660 0.785679 31 6 0 -0.892157 10.436135 2.099932 32 1 0 3.997092 11.883991 6.085719 33 1 0 0.802750 12.631561 3.522649 34 1 0 0.898806 7.980887 5.329979 35 1 0 -2.210903 8.979288 4.143889 36 1 0 -2.733836 7.069989 8.960794 37 1 0 -1.020654 6.776433 10.485648 38 1 0 0.630867 5.739945 11.979857 39 1 0 3.190935 4.948828 8.607961 40 1 0 1.514061 5.969928 7.105435 41 1 0 1.960915 8.672302 2.421526 42 1 0 0.461926 10.806425 -0.986574 43 1 0 -1.566287 11.471870 0.357105 44 1 0 -0.941646 11.087926 4.835970 45 1 0 -0.251925 10.115143 6.146428 46 1 0 -0.489832 6.497034 3.635492 47 1 0 -2.264921 6.519246 3.637495 48 1 0 -1.371373 7.427253 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927244 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639108 4.246559 4.795711 0.000000 5 N 5.446915 3.884533 5.610139 2.852276 0.000000 6 N 5.938297 5.186487 6.196153 3.086756 1.350499 7 N 7.632948 5.326747 5.677699 4.515290 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384764 9 N 9.349247 12.699551 13.141906 9.011520 10.178865 10 C 7.218613 5.845130 6.183618 4.073983 2.083184 11 C 6.596215 4.019185 5.280447 3.826613 1.345701 12 C 4.088702 3.015432 5.833647 2.422627 1.446290 13 C 4.036804 2.886263 4.882651 1.404054 2.500585 14 C 2.848712 3.008576 5.879164 2.439818 3.848501 15 C 3.715549 3.808704 5.597529 2.963482 5.059244 16 C 1.737249 4.233738 7.162075 2.932752 4.268475 17 C 1.714648 6.346262 9.526209 4.977269 5.927367 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242484 7.976887 9.179124 20 C 3.982879 7.642662 9.472171 4.749097 6.060087 21 C 4.699297 8.734396 10.829252 6.071744 7.053830 22 C 6.073851 9.959737 11.624701 6.958693 7.964600 23 C 6.764699 10.225749 11.204477 6.763508 8.011890 24 C 6.297188 9.316395 9.899007 5.607048 7.152056 25 C 4.981853 7.997040 8.962582 4.469167 6.128494 26 C 5.267919 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595379 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156115 30 C 6.931677 2.343710 3.610208 4.799896 4.715293 31 C 5.611308 1.354449 4.068829 3.688062 3.682874 32 H 8.006219 6.920111 6.824066 4.796504 3.125377 33 H 6.777332 3.413003 5.101438 4.320110 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249222 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257169 10.606046 6.041051 6.850895 37 H 4.423486 8.746164 11.360714 6.574328 7.303621 38 H 6.770152 10.822074 12.673488 7.979728 8.812390 39 H 7.122453 9.755176 9.735936 5.795220 7.480186 40 H 4.926383 7.377045 7.952746 3.622182 5.632496 41 H 6.561040 4.513746 2.589579 2.251080 3.782800 42 H 8.877449 4.504732 2.597744 5.994053 6.125559 43 H 7.374030 2.555509 4.510054 5.769469 5.444459 44 H 4.150931 2.316398 6.159081 3.361913 2.072229 45 H 3.497182 3.845945 6.772780 2.721318 2.044502 46 H 4.208559 4.651741 5.471372 2.630551 5.189754 47 H 3.463569 4.388964 6.572918 3.945719 5.962608 48 H 4.611335 3.467615 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452107 6.445454 0.000000 9 N 9.194057 11.289192 7.632529 0.000000 10 C 1.321798 1.358184 5.749126 9.975039 0.000000 11 C 2.203554 1.322366 5.676354 11.356401 2.087228 12 C 2.434862 3.603310 3.376454 10.049228 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295819 14 C 4.612014 5.903611 2.477602 10.051376 5.733514 15 C 5.743590 6.945538 3.172207 10.364956 6.792519 16 C 4.717493 6.437261 1.305051 8.894117 5.990986 17 C 6.038065 8.044179 2.306733 7.760541 7.353778 18 C 5.252271 7.378215 1.378668 6.862484 6.559761 19 C 8.260707 10.412928 6.486681 1.163207 9.126222 20 C 5.642869 7.882505 2.462903 5.393135 6.868940 21 C 6.554745 8.806563 3.732658 4.832391 7.735568 22 C 7.280036 9.531832 4.877857 3.510297 8.354279 23 C 7.206580 9.422230 5.089873 2.592217 8.190269 24 C 6.384982 8.561693 4.252117 3.510859 7.372405 25 C 5.551864 7.754290 2.871212 4.833520 6.671738 26 C 4.023916 4.382675 4.427092 11.345553 4.659758 27 C 4.398078 4.502540 5.182016 11.509318 4.788079 28 C 5.483867 5.080344 6.531502 12.822274 5.635631 29 C 6.176473 5.530730 7.208145 13.915481 6.306681 30 C 5.916763 5.429110 6.690576 13.790394 6.209234 31 C 4.909449 4.874156 5.366030 12.572103 5.435024 32 H 2.101052 2.151162 6.370068 9.682547 1.081941 33 H 3.232416 2.149299 6.169744 12.299347 3.147101 34 H 3.261638 5.056507 1.907528 8.163358 4.409254 35 H 5.086753 6.131431 3.322087 10.947835 6.144542 36 H 6.908176 8.932342 3.350784 7.717407 8.207322 37 H 6.921474 9.124516 4.073546 5.635895 8.124809 38 H 8.109805 10.340673 5.835958 3.493170 9.151538 39 H 6.645485 8.712840 4.891961 3.494528 7.514760 40 H 5.142435 7.241763 2.525466 5.647407 6.240635 41 H 4.189416 4.576450 4.923846 10.699614 4.596016 42 H 7.124385 6.257631 8.281162 14.916465 7.132411 43 H 6.713677 6.095001 7.452702 14.704880 6.976500 44 H 3.262705 3.955250 4.086055 10.978986 4.118073 45 H 2.525008 4.187244 2.767007 9.223775 3.752447 46 H 5.647718 6.984984 2.990161 9.638257 6.683347 47 H 6.642694 7.932479 3.470414 10.546369 7.752711 48 H 6.086796 6.954802 4.179248 11.326968 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214494 4.789565 4.817749 3.915583 4.672553 18 C 6.680886 4.387789 4.270168 3.670776 4.346705 19 C 10.393926 8.972059 8.928114 8.919972 9.263387 20 C 7.399986 5.369006 5.282848 4.933551 5.478302 21 C 8.386631 6.411890 6.528380 6.146315 6.769076 22 C 9.268720 7.492013 7.594975 7.344615 7.885200 23 C 9.275043 7.683405 7.629074 7.543388 7.934279 24 C 8.392700 6.839681 6.597963 6.599050 6.872942 25 C 7.414246 5.641177 5.342740 5.237074 5.562512 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751895 3.587976 2.534604 3.622778 3.664327 28 C 4.416127 4.729767 3.809702 4.770120 4.655322 29 C 4.715268 5.090069 4.354538 5.125933 5.093478 30 C 4.372320 4.400175 3.851719 4.424445 4.634195 31 C 3.676390 3.114030 2.564716 3.127938 3.614971 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601235 4.874321 5.925274 34 H 4.413544 2.665743 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131671 5.747489 5.877042 4.951741 5.671675 37 H 8.625552 6.564925 6.820720 6.312900 7.046795 38 H 10.103849 8.352779 8.556534 8.275336 8.863584 39 H 8.645528 7.296844 6.939097 7.074748 7.214824 40 H 6.868789 5.155099 4.627086 4.613640 4.791246 41 H 4.046701 3.828658 2.726203 3.862672 3.817609 42 H 5.547964 6.138367 5.438428 6.176509 6.056793 43 H 5.013812 5.081042 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732846 4.178948 46 H 6.091043 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028544 2.502848 3.717706 1.403228 22 C 5.979266 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764113 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992561 8.553450 12.907454 9.546682 30 C 5.875431 8.224404 7.967954 12.731050 9.097490 31 C 4.534316 6.862769 6.616151 11.491816 7.770047 32 H 6.777138 7.955806 7.073274 8.927366 7.172769 33 H 5.731594 7.623523 7.225563 11.306783 8.092713 34 H 2.423631 4.173433 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741452 2.729871 4.583060 2.163391 38 H 6.866427 5.069176 4.648109 2.675454 3.408065 39 H 6.187451 5.883544 4.634032 2.675956 3.408612 40 H 3.784441 4.035261 2.687820 4.592466 2.152603 41 H 4.888078 7.130899 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616716 43 H 6.521786 8.787395 8.671921 13.627367 9.876298 44 H 3.380032 5.139838 5.009020 9.885452 6.130866 45 H 2.556541 3.927161 3.540191 8.132906 4.485797 46 H 2.766994 4.796203 4.187644 8.573825 5.083996 47 H 2.690435 4.482109 4.395357 9.435818 5.582034 48 H 3.436360 5.706858 5.403216 10.241556 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036480 9.077455 9.031273 7.922561 6.712386 27 C 8.698282 9.605504 9.359302 8.137002 7.052971 28 C 10.081533 10.988731 10.717730 9.473251 8.413844 29 C 10.846831 11.853708 11.708772 10.518602 9.377762 30 C 10.332355 11.439382 11.457456 10.361839 9.131771 31 C 8.978989 10.110014 10.189889 9.146946 7.885048 32 H 7.948453 8.400358 8.132902 7.369509 6.859027 33 H 9.105691 10.072794 10.137516 9.239039 8.180495 34 H 5.103343 5.998943 5.846432 4.729968 3.535819 35 H 6.804418 8.074366 8.403206 7.546280 6.171288 36 H 2.932190 4.252796 5.275705 5.288977 4.291944 37 H 1.085012 2.132905 3.389740 3.875431 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247794 9.040387 8.663089 7.389023 6.406316 42 H 11.923901 12.919675 12.745668 11.534793 10.415946 43 H 11.065119 12.224343 12.325167 11.275106 10.012322 44 H 7.095367 8.254099 8.567408 7.791191 6.554820 45 H 5.426155 6.526816 6.825768 6.107345 4.917482 46 H 6.440751 7.428331 7.307566 6.150643 4.920075 47 H 6.779485 7.936260 8.091765 7.127060 5.814713 48 H 7.831981 8.935015 8.935039 7.822236 6.540021 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627984 5.616687 6.436701 7.198459 7.208003 33 H 3.174155 3.707426 4.121300 4.109427 3.623703 34 H 3.195863 3.611649 4.996593 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302190 8.312497 9.600776 10.033373 9.220648 37 H 8.340761 9.143980 10.514598 11.166470 10.527505 38 H 10.055778 10.629493 12.015085 12.850795 12.390360 39 H 8.144733 8.174149 9.455689 10.593221 10.578457 40 H 5.893490 6.117420 7.455296 8.467900 8.313837 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996887 4.937640 4.995524 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324184 3.653432 4.731986 5.436511 5.219835 47 H 4.007344 4.726428 5.637062 5.957004 5.402465 48 H 2.666407 3.192195 3.926363 4.232193 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472058 0.000000 33 H 3.117166 4.163172 0.000000 34 H 4.434974 5.040312 4.990435 0.000000 35 H 2.835358 7.123706 4.775682 3.474752 0.000000 36 H 7.860925 8.760482 8.544703 5.216189 5.207826 37 H 9.150418 8.403826 9.278506 5.631691 6.818150 38 H 11.044760 9.155415 10.910925 7.022427 8.942673 39 H 9.441219 7.423482 9.517784 5.019203 8.084083 40 H 7.126847 6.494722 7.597347 2.752224 5.630485 41 H 3.369651 5.280840 4.269607 3.172575 4.523808 42 H 3.390748 7.979716 4.876512 6.933496 6.066637 43 H 2.136503 7.996127 4.120423 6.556915 4.579108 44 H 2.813038 5.156231 2.674050 3.644859 2.556627 45 H 4.109387 4.602896 3.785355 2.558479 3.022900 46 H 4.246919 7.426668 6.270240 2.646019 3.063027 47 H 4.426127 8.601575 6.839897 3.874282 2.512202 48 H 3.062285 7.887494 5.749373 3.741843 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312217 0.000000 38 H 4.712216 2.456520 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764149 4.301287 4.959124 2.472274 0.000000 41 H 8.207930 8.804211 10.086101 7.324561 5.426003 42 H 11.096124 12.249520 13.922144 11.567802 9.485742 43 H 9.734639 11.177309 13.144231 11.543738 9.235793 44 H 6.030748 7.107324 9.061391 8.306303 6.113499 45 H 4.832546 5.528721 7.345105 6.678566 4.606648 46 H 5.807122 6.876370 8.453258 6.377338 4.041525 47 H 5.372217 6.965023 8.864982 7.545735 5.158397 48 H 6.703002 8.111955 9.924057 8.087247 5.702681 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995938 4.538483 0.000000 45 H 4.566546 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390633 6.054385 4.766714 4.410454 47 H 4.896113 6.870052 5.981432 4.905123 4.824662 48 H 3.557315 5.128274 4.538815 4.413942 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695214854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000013 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 496. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2941 2805. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1457. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3137 1508. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000025 0.000000718 0.000000289 2 9 0.000000285 0.000001108 0.000000665 3 9 -0.000000456 0.000000356 -0.000000106 4 8 -0.000000166 -0.000000018 -0.000000179 5 7 0.000000755 -0.000000058 0.000000211 6 7 0.000000794 -0.000000637 0.000000315 7 7 0.000000860 -0.000000519 0.000000301 8 7 -0.000000228 0.000000053 -0.000000070 9 7 -0.000000425 -0.000002050 -0.000001149 10 6 0.000000931 -0.000000834 0.000000244 11 6 0.000000942 -0.000000007 0.000000527 12 6 0.000000463 0.000000111 0.000000366 13 6 0.000000061 0.000000338 0.000000157 14 6 -0.000000189 0.000000642 0.000000179 15 6 -0.000000612 0.000000805 -0.000000018 16 6 -0.000000111 0.000000447 0.000000073 17 6 0.000000002 0.000000274 0.000000082 18 6 -0.000000131 -0.000000070 -0.000000060 19 6 -0.000000330 -0.000001734 -0.000000940 20 6 -0.000000201 -0.000000473 -0.000000312 21 6 -0.000000019 -0.000000641 -0.000000340 22 6 -0.000000077 -0.000001048 -0.000000533 23 6 -0.000000368 -0.000001266 -0.000000759 24 6 -0.000000477 -0.000001134 -0.000000792 25 6 -0.000000395 -0.000000757 -0.000000528 26 6 0.000000003 0.000000519 0.000000267 27 6 -0.000000209 0.000000349 0.000000021 28 6 -0.000000241 0.000000525 0.000000091 29 6 -0.000000108 0.000000914 0.000000332 30 6 0.000000092 0.000001098 0.000000502 31 6 0.000000133 0.000000911 0.000000473 32 1 0.000001034 -0.000001126 0.000000125 33 1 0.000000947 0.000000162 0.000000690 34 1 -0.000000163 -0.000000155 -0.000000140 35 1 -0.000000045 0.000000929 0.000000388 36 1 0.000000032 0.000000260 0.000000142 37 1 0.000000119 -0.000000447 -0.000000127 38 1 0.000000026 -0.000001171 -0.000000507 39 1 -0.000000620 -0.000001337 -0.000000941 40 1 -0.000000522 -0.000000610 -0.000000586 41 1 -0.000000320 0.000000051 -0.000000171 42 1 -0.000000146 0.000001042 0.000000375 43 1 0.000000200 0.000001385 0.000000731 44 1 0.000000638 0.000000466 0.000000571 45 1 0.000000526 0.000000060 0.000000370 46 1 -0.000000794 0.000000539 -0.000000243 47 1 -0.000000788 0.000001030 -0.000000017 48 1 -0.000000677 0.000000997 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 RMS 0.000000605 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 0.000000028 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= -3.87D-11 DEPred=-6.52D-12 R= 5.93D+00 Trust test= 5.93D+00 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.36382086D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235419D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 -0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85603 0.00000 0.00000 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0.01324 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000105 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.876373D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965471 7.979388 6.699118 2 9 0 -1.993586 10.817060 2.790059 3 9 0 2.391078 9.345643 -0.041700 4 8 0 1.083795 8.428311 4.480285 5 7 0 1.110956 11.214348 5.090828 6 7 0 2.125217 10.941051 5.939610 7 7 0 2.681782 12.650524 4.565854 8 7 0 -0.489284 7.380110 6.492278 9 7 0 3.766234 4.199928 11.972470 10 6 0 3.039715 11.827070 5.584908 11 6 0 1.460315 12.231182 4.281563 12 6 0 -0.109731 10.439017 5.114066 13 6 0 -0.053227 9.196319 4.182439 14 6 0 -1.352499 8.344420 4.379584 15 6 0 -1.369607 7.119276 3.455853 16 6 0 -1.475248 7.895612 5.810158 17 6 0 -2.183637 7.277654 8.054228 18 6 0 -0.864003 7.030442 7.772138 19 6 0 2.981162 4.681985 11.262305 20 6 0 0.123672 6.433771 8.681939 21 6 0 -0.110543 6.363049 10.063673 22 6 0 0.820054 5.787222 10.912890 23 6 0 2.016353 5.273843 10.389999 24 6 0 2.265938 5.345797 9.012364 25 6 0 1.325527 5.921031 8.171988 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188208 9.284995 1.974455 28 6 0 1.302798 9.709724 0.659451 29 6 0 0.338854 10.493382 0.044094 30 6 0 -0.779689 10.860659 0.785681 31 6 0 -0.892153 10.436134 2.099933 32 1 0 3.997090 11.884009 6.085695 33 1 0 0.802717 12.631581 3.522666 34 1 0 0.898809 7.980884 5.329979 35 1 0 -2.210900 8.979282 4.143886 36 1 0 -2.733832 7.069997 8.960796 37 1 0 -1.020631 6.776480 10.485653 38 1 0 0.630886 5.739985 11.979863 39 1 0 3.190909 4.948773 8.607955 40 1 0 1.514038 5.969879 7.105429 41 1 0 1.960921 8.672306 2.421530 42 1 0 0.461933 10.806428 -0.986570 43 1 0 -1.566283 11.471868 0.357106 44 1 0 -0.941651 11.087918 4.835976 45 1 0 -0.251920 10.115138 6.146430 46 1 0 -0.489823 6.497031 3.635494 47 1 0 -2.264912 6.519240 3.637492 48 1 0 -1.371363 7.427248 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927239 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795710 0.000000 5 N 5.446909 3.884528 5.610135 2.852281 0.000000 6 N 5.938300 5.186481 6.196134 3.086754 1.350499 7 N 7.632941 5.326735 5.677702 4.515304 2.192189 8 N 2.556056 5.270861 7.406259 2.760692 4.384770 9 N 9.349247 12.699552 13.141907 9.011522 10.178880 10 C 7.218614 5.845120 6.183602 4.073988 2.083184 11 C 6.596204 4.019174 5.280460 3.826628 1.345701 12 C 4.088694 3.015433 5.833647 2.422627 1.446290 13 C 4.036801 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848502 15 C 3.715554 3.808706 5.597530 2.963480 5.059244 16 C 1.737249 4.233737 7.162075 2.932752 4.268477 17 C 1.714649 6.346259 9.526209 4.977268 5.927364 18 C 2.543235 6.358896 8.775636 4.072377 5.347426 19 C 8.188894 11.583014 12.242485 7.976889 9.179137 20 C 3.982879 7.642661 9.472171 4.749098 6.060093 21 C 4.699298 8.734388 10.829245 6.071736 7.053818 22 C 6.073852 9.959731 11.624695 6.958687 7.964593 23 C 6.764699 10.225750 11.204478 6.763509 8.011901 24 C 6.297186 9.316402 9.899015 5.607058 7.152085 25 C 4.981852 7.997047 8.962591 4.469178 6.128523 26 C 5.267917 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595378 4.078214 1.344813 4.035932 4.683780 29 C 7.843984 3.617370 2.352932 4.949671 5.156109 30 C 6.931674 2.343710 3.610207 4.799895 4.715287 31 C 5.611305 1.354449 4.068829 3.688062 3.682868 32 H 8.006224 6.920101 6.824042 4.796507 3.125377 33 H 6.777314 3.412991 5.101469 4.320130 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249230 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257166 10.606046 6.041050 6.850890 37 H 4.423487 8.746147 11.360701 6.574314 7.303593 38 H 6.770153 10.822063 12.673477 7.979718 8.812373 39 H 7.122451 9.755189 9.735951 5.795237 7.480229 40 H 4.926380 7.377059 7.952763 3.622206 5.632544 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994052 6.125553 43 H 7.374027 2.555508 4.510054 5.769469 5.444452 44 H 4.150916 2.316400 6.159085 3.361913 2.072228 45 H 3.497178 3.845949 6.772778 2.721316 2.044502 46 H 4.208563 4.651743 5.471375 2.630549 5.189756 47 H 3.463577 4.388965 6.572919 3.945718 5.962609 48 H 4.611339 3.467618 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452118 6.445466 0.000000 9 N 9.194078 11.289223 7.632528 0.000000 10 C 1.321798 1.358184 5.749139 9.975072 0.000000 11 C 2.203554 1.322365 5.676362 11.356423 2.087228 12 C 2.434862 3.603310 3.376454 10.049231 3.473816 13 C 3.298083 4.422534 2.970542 10.011832 4.295819 14 C 4.612015 5.903614 2.477602 10.051375 5.733516 15 C 5.743588 6.945543 3.172204 10.364951 6.792520 16 C 4.717500 6.437264 1.305051 8.894116 5.990992 17 C 6.038072 8.044177 2.306734 7.760540 7.353784 18 C 5.252281 7.378223 1.378668 6.862484 6.559773 19 C 8.260728 10.412958 6.486681 1.163207 9.126253 20 C 5.642883 7.882519 2.462903 5.393134 6.868958 21 C 6.554740 8.806556 3.732656 4.832391 7.735566 22 C 7.280036 9.531831 4.877855 3.510297 8.354283 23 C 7.206599 9.422255 5.089872 2.592218 8.190296 24 C 6.385020 8.561741 4.252118 3.510859 7.372454 25 C 5.551902 7.754334 2.871214 4.833520 6.671785 26 C 4.023905 4.382673 4.427092 11.345555 4.659749 27 C 4.398063 4.502543 5.182016 11.509319 4.788068 28 C 5.483850 5.080343 6.531503 12.822276 5.635615 29 C 6.176456 5.530723 7.208145 13.915482 6.306664 30 C 5.916750 5.429099 6.690576 13.790395 6.209218 31 C 4.909438 4.874146 5.366030 12.572104 5.435011 32 H 2.101052 2.151162 6.370084 9.682588 1.081941 33 H 3.232416 2.149299 6.169749 12.299365 3.147101 34 H 3.261643 5.056523 1.907529 8.163359 4.409265 35 H 5.086754 6.131428 3.322087 10.947835 6.144542 36 H 6.908183 8.932339 3.350784 7.717404 8.207327 37 H 6.921453 9.124487 4.073541 5.635896 8.124787 38 H 8.109794 10.340660 5.835955 3.493170 9.151530 39 H 6.645537 8.712908 4.891964 3.494528 7.514828 40 H 5.142492 7.241828 2.525470 5.647407 6.240701 41 H 4.189401 4.576460 4.923847 10.699615 4.596009 42 H 7.124367 6.257622 8.281162 14.916467 7.132391 43 H 6.713665 6.094986 7.452701 14.704882 6.976483 44 H 3.262707 3.955246 4.086051 10.978986 4.118073 45 H 2.525012 4.187244 2.767007 9.223774 3.752450 46 H 5.647716 6.984993 2.990158 9.638250 6.683350 47 H 6.642694 7.932482 3.470412 10.546364 7.752713 48 H 6.086790 6.954803 4.179246 11.326962 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901003 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969526 2.522589 1.504339 2.481252 17 C 7.214487 4.789557 4.817746 3.915583 4.672556 18 C 6.680888 4.387785 4.270167 3.670775 4.346705 19 C 10.393945 8.972061 8.928115 8.919971 9.263383 20 C 7.399993 5.369003 5.282847 4.933551 5.478301 21 C 8.386618 6.411874 6.528371 6.146312 6.769077 22 C 9.268713 7.492000 7.594968 7.344613 7.885200 23 C 9.275059 7.683406 7.629075 7.543387 7.934275 24 C 8.392736 6.839695 6.597971 6.599051 6.872934 25 C 7.414281 5.641192 5.342750 5.237075 5.562505 26 C 3.319162 2.518453 1.525002 2.538019 2.997949 27 C 3.751907 3.587975 2.534604 3.622778 3.664328 28 C 4.416135 4.729767 3.809702 4.770120 4.655324 29 C 4.715270 5.090069 4.354538 5.125933 5.093480 30 C 4.372316 4.400176 3.851719 4.424445 4.634196 31 C 3.676386 3.114031 2.564716 3.127938 3.614973 32 H 3.132196 4.460723 5.220261 6.637591 7.643310 33 H 1.081055 2.858750 3.601244 4.874322 5.925282 34 H 4.413559 2.665744 1.923670 2.470586 3.066011 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131662 5.747481 5.877040 4.951741 5.671679 37 H 8.625519 6.564896 6.820704 6.312895 7.046799 38 H 10.103831 8.352759 8.556522 8.275333 8.863586 39 H 8.645583 7.296867 6.939111 7.074751 7.214814 40 H 6.868843 5.155128 4.627105 4.613643 4.791234 41 H 4.046718 3.828658 2.726203 3.862673 3.817610 42 H 5.547965 6.138368 5.438428 6.176509 6.056795 43 H 5.013803 5.081043 4.701132 5.099703 5.346586 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299564 1.091280 2.177377 2.732849 4.178950 46 H 6.091053 4.227280 2.788534 2.170420 1.092464 47 H 6.849702 4.710597 3.515007 2.171285 1.092981 48 H 5.882896 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722665 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327709 5.206822 4.270279 1.429010 2.800917 24 C 5.545463 4.944574 3.764667 2.452433 2.425319 25 C 4.161917 3.764110 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756190 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546681 30 C 5.875430 8.224402 7.967952 12.731051 9.097489 31 C 4.534315 6.862766 6.616150 11.491817 7.770046 32 H 6.777147 7.955817 7.073290 8.927404 7.172792 33 H 5.731592 7.623510 7.225561 11.306799 8.092716 34 H 2.423632 4.173432 3.158320 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607625 2.940727 37 H 4.829015 2.741456 2.729870 4.583061 2.163391 38 H 6.866425 5.069179 4.648109 2.675454 3.408064 39 H 6.187452 5.883540 4.634031 2.675956 3.408612 40 H 3.784443 4.035256 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753094 6.897771 42 H 7.643366 10.059192 9.629702 13.924448 10.616715 43 H 6.521785 8.787392 8.671919 13.627368 9.876297 44 H 3.380025 5.139824 5.009011 9.885451 6.130859 45 H 2.556541 3.927154 3.540187 8.132905 4.485793 46 H 2.766994 4.796206 4.187644 8.573819 5.083993 47 H 2.690436 4.482115 4.395358 9.435813 5.582033 48 H 3.436360 5.706861 5.403216 10.241551 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036472 9.077448 9.031274 7.922570 6.712395 27 C 8.698274 9.605497 9.359303 8.137011 7.052980 28 C 10.081526 10.988725 10.717731 9.473260 8.413852 29 C 10.846823 11.853701 11.708772 10.518610 9.377770 30 C 10.332347 11.439376 11.457456 10.361847 9.131779 31 C 8.978980 10.110007 10.189889 9.146954 7.885055 32 H 7.948457 8.400368 8.132936 7.369565 6.859079 33 H 9.105675 10.072783 10.137529 9.239072 8.180526 34 H 5.103336 5.998937 5.846433 4.729977 3.535830 35 H 6.804415 8.074364 8.403206 7.546282 6.171290 36 H 2.932193 4.252798 5.275703 5.288972 4.291939 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247787 9.040381 8.663090 7.389032 6.406325 42 H 11.923893 12.919669 12.745668 11.534800 10.415953 43 H 11.065111 12.224337 12.325167 11.275113 10.012330 44 H 7.095346 8.254082 8.567405 7.791200 6.554829 45 H 5.426136 6.526800 6.825765 6.107356 4.917494 46 H 6.440752 7.428331 7.307561 6.150633 4.920066 47 H 6.779491 7.936264 8.091761 7.127049 5.814702 48 H 7.831981 8.935015 8.935034 7.822229 6.540014 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627972 5.616670 6.436679 7.198436 7.207983 33 H 3.174170 3.707452 4.121326 4.109444 3.623708 34 H 3.195862 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059845 4.106761 36 H 7.302188 8.312496 9.600775 10.033372 9.220646 37 H 8.340746 9.143965 10.514584 11.166455 10.527489 38 H 10.055767 10.629482 12.015074 12.850784 12.390349 39 H 8.144748 8.174165 9.455704 10.593235 10.578470 40 H 5.893508 6.117438 7.455313 8.467915 8.313852 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995528 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324186 3.653434 4.731989 5.436514 5.219838 47 H 4.007345 4.726429 5.637062 5.957005 5.402465 48 H 2.666408 3.192195 3.926364 4.232195 3.842984 31 32 33 34 35 31 C 0.000000 32 H 6.472043 0.000000 33 H 3.117169 4.163172 0.000000 34 H 4.434974 5.040322 4.990451 0.000000 35 H 2.835357 7.123707 4.775677 3.474753 0.000000 36 H 7.860922 8.760493 8.544686 5.216189 5.207827 37 H 9.150402 8.403809 9.278469 5.631679 6.818144 38 H 11.044748 9.155412 10.910903 7.022418 8.942669 39 H 9.441233 7.423559 9.517835 5.019218 8.084087 40 H 7.126862 6.494793 7.597397 2.752247 5.630489 41 H 3.369651 5.280826 4.269637 3.172574 4.523807 42 H 3.390748 7.979690 4.876529 6.933496 6.066636 43 H 2.136503 7.996107 4.120421 6.556915 4.579107 44 H 2.813041 5.156232 2.674042 3.644859 2.556624 45 H 4.109389 4.602899 3.785351 2.558478 3.022905 46 H 4.246922 7.426669 6.270255 2.646015 3.063027 47 H 4.426128 8.601576 6.839901 3.874280 2.512201 48 H 3.062286 7.887489 5.749383 3.741839 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312228 0.000000 38 H 4.712220 2.456520 0.000000 39 H 6.302908 4.960175 4.306913 0.000000 40 H 4.764142 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804197 10.086091 7.324577 5.426023 42 H 11.096123 12.249505 13.922133 11.567816 9.485757 43 H 9.734636 11.177293 13.144220 11.543751 9.235807 44 H 6.030733 7.107291 9.061367 8.306322 6.113521 45 H 4.832538 5.528689 7.345083 6.678586 4.606675 46 H 5.807126 6.876374 8.453260 6.377324 4.041509 47 H 5.372223 6.965035 8.864989 7.545718 5.158376 48 H 6.703006 8.111958 9.924058 8.087238 5.702671 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995943 4.538487 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494521 6.390636 6.054387 4.766712 4.410453 47 H 4.896113 6.870053 5.981433 4.905119 4.824664 48 H 3.557314 5.128276 4.538817 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693326183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000012 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 3.77D-15 for 2865. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3308. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2799 368. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000711 0.000000321 2 9 0.000000345 0.000001090 0.000000671 3 9 -0.000000427 0.000000344 -0.000000116 4 8 -0.000000135 -0.000000066 -0.000000038 5 7 0.000000689 -0.000000163 0.000000443 6 7 0.000000692 -0.000000548 0.000000106 7 7 0.000001122 -0.000000462 0.000000415 8 7 -0.000000164 0.000000039 -0.000000051 9 7 -0.000000435 -0.000002036 -0.000001163 10 6 0.000000930 -0.000000782 0.000000268 11 6 0.000000867 -0.000000225 0.000000450 12 6 0.000000514 0.000000224 0.000000384 13 6 0.000000014 0.000000310 0.000000163 14 6 -0.000000165 0.000000659 0.000000160 15 6 -0.000000657 0.000000820 -0.000000041 16 6 -0.000000185 0.000000458 0.000000145 17 6 -0.000000010 0.000000250 0.000000103 18 6 -0.000000115 -0.000000049 -0.000000136 19 6 -0.000000199 -0.000001814 -0.000000810 20 6 -0.000000199 -0.000000479 -0.000000359 21 6 -0.000000056 -0.000000651 -0.000000340 22 6 -0.000000259 -0.000000992 -0.000000458 23 6 -0.000000333 -0.000001275 -0.000000817 24 6 -0.000000422 -0.000001120 -0.000000898 25 6 -0.000000454 -0.000000684 -0.000000564 26 6 -0.000000033 0.000000538 0.000000184 27 6 -0.000000213 0.000000344 0.000000029 28 6 -0.000000262 0.000000546 0.000000065 29 6 -0.000000105 0.000000899 0.000000327 30 6 0.000000071 0.000001096 0.000000554 31 6 0.000000113 0.000000906 0.000000463 32 1 0.000001015 -0.000001121 0.000000122 33 1 0.000000906 0.000000210 0.000000607 34 1 -0.000000169 -0.000000116 -0.000000178 35 1 -0.000000023 0.000000936 0.000000386 36 1 -0.000000001 0.000000277 0.000000116 37 1 0.000000132 -0.000000497 -0.000000123 38 1 0.000000018 -0.000001200 -0.000000481 39 1 -0.000000583 -0.000001320 -0.000000941 40 1 -0.000000491 -0.000000602 -0.000000546 41 1 -0.000000338 0.000000061 -0.000000174 42 1 -0.000000148 0.000001051 0.000000362 43 1 0.000000205 0.000001390 0.000000721 44 1 0.000000639 0.000000460 0.000000602 45 1 0.000000527 0.000000037 0.000000309 46 1 -0.000000782 0.000000536 -0.000000236 47 1 -0.000000776 0.000001032 -0.000000023 48 1 -0.000000678 0.000000980 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002036 RMS 0.000000605 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 0.000000035 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= 5.41D-11 DEPred=-5.88D-12 R=-9.21D+00 Trust test=-9.21D+00 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-2.32698467D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235425D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85603 A3 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14387 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15706 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 -0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 -0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11911 -0.00000 0.00000 -0.00000 -0.00000 2.11911 A80 2.08132 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08307 -0.00000 0.00000 -0.00000 -0.00000 2.08307 A82 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 A83 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14198 -0.00000 0.00000 -0.00000 -0.00000 3.14198 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11675 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11245 0.00000 0.00000 -0.00000 -0.00000 -3.11245 D5 1.28153 0.00000 0.00000 -0.00000 -0.00000 1.28153 D6 -0.82131 -0.00000 0.00000 -0.00000 -0.00000 -0.82131 D7 -2.92051 0.00000 0.00000 -0.00000 -0.00000 -2.92051 D8 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11642 0.00000 0.00000 -0.00000 -0.00000 3.11641 D10 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D11 -3.13235 -0.00000 0.00000 -0.00000 -0.00000 -3.13235 D12 -3.11433 -0.00000 0.00000 0.00000 0.00000 -3.11433 D13 0.03879 0.00000 0.00000 0.00000 0.00000 0.03879 D14 -1.55500 -0.00000 0.00000 -0.00001 -0.00001 -1.55501 D15 2.58201 -0.00000 0.00000 -0.00001 -0.00001 2.58199 D16 0.54352 -0.00000 0.00000 -0.00001 -0.00001 0.54350 D17 1.55412 -0.00000 0.00000 -0.00002 -0.00002 1.55411 D18 -0.59206 -0.00000 0.00000 -0.00002 -0.00002 -0.59207 D19 -2.63055 -0.00000 0.00000 -0.00002 -0.00002 -2.63057 D20 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D25 3.13150 0.00000 0.00000 -0.00000 -0.00000 3.13150 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12395 D28 0.01391 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14158 -0.00000 0.00000 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0.00000 0.01324 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-1.002720D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979384 6.699118 2 9 0 -1.993587 10.817065 2.790059 3 9 0 2.391067 9.345634 -0.041707 4 8 0 1.083792 8.428312 4.480284 5 7 0 1.110963 11.214343 5.090829 6 7 0 2.125213 10.941047 5.939626 7 7 0 2.681809 12.650496 4.565853 8 7 0 -0.489285 7.380117 6.492280 9 7 0 3.766243 4.199944 11.972471 10 6 0 3.039723 11.827053 5.584923 11 6 0 1.460342 12.231161 4.281553 12 6 0 -0.109730 10.439021 5.114063 13 6 0 -0.053230 9.196322 4.182438 14 6 0 -1.352503 8.344425 4.379587 15 6 0 -1.369617 7.119282 3.455855 16 6 0 -1.475251 7.895617 5.810160 17 6 0 -2.183640 7.277648 8.054227 18 6 0 -0.864004 7.030442 7.772139 19 6 0 2.981169 4.681998 11.262306 20 6 0 0.123672 6.433773 8.681940 21 6 0 -0.110559 6.363017 10.063669 22 6 0 0.820040 5.787192 10.912886 23 6 0 2.016357 5.273852 10.390000 24 6 0 2.265959 5.345840 9.012369 25 6 0 1.325545 5.921071 8.171993 26 6 0 0.071669 9.646019 2.730610 27 6 0 1.188201 9.284992 1.974451 28 6 0 1.302790 9.709719 0.659447 29 6 0 0.338846 10.493378 0.044090 30 6 0 -0.779694 10.860659 0.785679 31 6 0 -0.892157 10.436136 2.099932 32 1 0 3.997093 11.883990 6.085720 33 1 0 0.802757 12.631556 3.522643 34 1 0 0.898805 7.980888 5.329980 35 1 0 -2.210903 8.979290 4.143890 36 1 0 -2.733837 7.069988 8.960794 37 1 0 -1.020662 6.776416 10.485646 38 1 0 0.630859 5.739929 11.979855 39 1 0 3.190944 4.948845 8.607964 40 1 0 1.514068 5.969944 7.105437 41 1 0 1.960913 8.672301 2.421525 42 1 0 0.461924 10.806423 -0.986575 43 1 0 -1.566287 11.471871 0.357105 44 1 0 -0.941645 11.087927 4.835970 45 1 0 -0.251924 10.115145 6.146427 46 1 0 -0.489834 6.497036 3.635493 47 1 0 -2.264923 6.519248 3.637497 48 1 0 -1.371375 7.427255 2.407453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927245 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639108 4.246559 4.795711 0.000000 5 N 5.446917 3.884534 5.610139 2.852275 0.000000 6 N 5.938298 5.186487 6.196157 3.086758 1.350499 7 N 7.632951 5.326748 5.677698 4.515287 2.192189 8 N 2.556056 5.270862 7.406259 2.760691 4.384764 9 N 9.349248 12.699552 13.141906 9.011521 10.178865 10 C 7.218615 5.845131 6.183620 4.073983 2.083184 11 C 6.596218 4.019185 5.280444 3.826610 1.345701 12 C 4.088704 3.015432 5.833647 2.422627 1.446290 13 C 4.036805 2.886263 4.882651 1.404054 2.500585 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715548 3.808704 5.597528 2.963483 5.059243 16 C 1.737249 4.233738 7.162074 2.932752 4.268475 17 C 1.714648 6.346263 9.526209 4.977270 5.927370 18 C 2.543235 6.358898 8.775636 4.072378 5.347424 19 C 8.188896 11.583014 12.242484 7.976887 9.179125 20 C 3.982879 7.642663 9.472171 4.749098 6.060088 21 C 4.699297 8.734400 10.829255 6.071747 7.053838 22 C 6.073851 9.959740 11.624703 6.958696 7.964606 23 C 6.764700 10.225750 11.204477 6.763508 8.011890 24 C 6.297188 9.316393 9.899004 5.607045 7.152050 25 C 4.981853 7.997037 8.962579 4.469163 6.128487 26 C 5.267920 2.374904 3.627062 2.359780 3.018345 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595379 4.078214 1.344813 4.035933 4.683785 29 C 7.843985 3.617370 2.352932 4.949672 5.156115 30 C 6.931678 2.343710 3.610208 4.799896 4.715294 31 C 5.611309 1.354449 4.068829 3.688062 3.682874 32 H 8.006220 6.920112 6.824070 4.796505 3.125377 33 H 6.777335 3.413004 5.101431 4.320106 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249221 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257170 10.606046 6.041051 6.850897 37 H 4.423485 8.746170 11.360719 6.574334 7.303634 38 H 6.770152 10.822078 12.673492 7.979732 8.812400 39 H 7.122454 9.755172 9.735931 5.795215 7.480175 40 H 4.926384 7.377040 7.952740 3.622174 5.632483 41 H 6.561040 4.513746 2.589579 2.251080 3.782800 42 H 8.877449 4.504732 2.597744 5.994053 6.125560 43 H 7.374031 2.555509 4.510054 5.769469 5.444459 44 H 4.150934 2.316398 6.159081 3.361913 2.072229 45 H 3.497185 3.845945 6.772780 2.721318 2.044502 46 H 4.208558 4.651740 5.471371 2.630551 5.189754 47 H 3.463567 4.388964 6.572917 3.945720 5.962608 48 H 4.611333 3.467615 4.882062 3.365500 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452106 6.445453 0.000000 9 N 9.194056 11.289190 7.632529 0.000000 10 C 1.321798 1.358184 5.749125 9.975038 0.000000 11 C 2.203554 1.322366 5.676354 11.356401 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298088 4.422529 2.970542 10.011832 4.295819 14 C 4.612014 5.903611 2.477602 10.051377 5.733514 15 C 5.743591 6.945537 3.172207 10.364957 6.792519 16 C 4.717493 6.437260 1.305051 8.894117 5.990986 17 C 6.038067 8.044181 2.306733 7.760541 7.353780 18 C 5.252271 7.378216 1.378668 6.862485 6.559762 19 C 8.260707 10.412927 6.486681 1.163207 9.126221 20 C 5.642869 7.882505 2.462903 5.393135 6.868940 21 C 6.554752 8.806572 3.732659 4.832391 7.735576 22 C 7.280042 9.531839 4.877857 3.510297 8.354286 23 C 7.206579 9.422229 5.089873 2.592218 8.190268 24 C 6.384975 8.561684 4.252116 3.510859 7.372396 25 C 5.551855 7.754281 2.871211 4.833520 6.671729 26 C 4.023918 4.382674 4.427092 11.345554 4.659759 27 C 4.398081 4.502538 5.182016 11.509318 4.788081 28 C 5.483871 5.080342 6.531502 12.822275 5.635633 29 C 6.176475 5.530730 7.208145 13.915482 6.306683 30 C 5.916765 5.429110 6.690577 13.790395 6.209236 31 C 4.909450 4.874156 5.366030 12.572104 5.435025 32 H 2.101052 2.151162 6.370067 9.682546 1.081941 33 H 3.232416 2.149299 6.169743 12.299347 3.147101 34 H 3.261639 5.056504 1.907528 8.163359 4.409253 35 H 5.086753 6.131430 3.322087 10.947835 6.144542 36 H 6.908178 8.932346 3.350784 7.717408 8.207324 37 H 6.921487 9.124531 4.073547 5.635895 8.124823 38 H 8.109815 10.340685 5.835959 3.493171 9.151550 39 H 6.645472 8.712824 4.891960 3.494529 7.514744 40 H 5.142420 7.241746 2.525465 5.647407 6.240618 41 H 4.189419 4.576448 4.923846 10.699614 4.596018 42 H 7.124388 6.257631 8.281162 14.916466 7.132413 43 H 6.713679 6.095002 7.452702 14.704881 6.976502 44 H 3.262705 3.955250 4.086056 10.978987 4.118073 45 H 2.525007 4.187244 2.767008 9.223776 3.752447 46 H 5.647719 6.984981 2.990162 9.638258 6.683348 47 H 6.642695 7.932478 3.470414 10.546370 7.752711 48 H 6.086798 6.954800 4.179249 11.326969 6.993735 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392782 1.554162 0.000000 14 C 4.798794 2.543870 1.566112 0.000000 15 C 5.900996 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214497 4.789567 4.817750 3.915583 4.672552 18 C 6.680887 4.387791 4.270169 3.670776 4.346705 19 C 10.393925 8.972060 8.928114 8.919973 9.263388 20 C 7.399986 5.369007 5.282848 4.933551 5.478302 21 C 8.386639 6.411896 6.528383 6.146316 6.769075 22 C 9.268726 7.492018 7.594978 7.344616 7.885199 23 C 9.275043 7.683406 7.629075 7.543388 7.934280 24 C 8.392692 6.839677 6.597960 6.599049 6.872943 25 C 7.414238 5.641173 5.342737 5.237073 5.562514 26 C 3.319156 2.518453 1.525002 2.538018 2.997947 27 C 3.751892 3.587976 2.534604 3.622778 3.664326 28 C 4.416124 4.729767 3.809702 4.770120 4.655322 29 C 4.715266 5.090069 4.354538 5.125933 5.093477 30 C 4.372319 4.400175 3.851719 4.424445 4.634194 31 C 3.676389 3.114030 2.564716 3.127938 3.614971 32 H 3.132196 4.460722 5.220264 6.637589 7.643311 33 H 1.081055 2.858751 3.601232 4.874319 5.925271 34 H 4.413541 2.665743 1.923669 2.470586 3.066015 35 H 4.906287 2.736234 2.168904 1.093369 2.154248 36 H 8.131675 5.747492 5.877043 4.951740 5.671673 37 H 8.625566 6.564936 6.820726 6.312902 7.046793 38 H 10.103860 8.352787 8.556538 8.275337 8.863583 39 H 8.645515 7.296836 6.939092 7.074747 7.214827 40 H 6.868773 5.155089 4.627079 4.613638 4.791249 41 H 4.046698 3.828658 2.726203 3.862672 3.817609 42 H 5.547962 6.138367 5.438428 6.176509 6.056793 43 H 5.013812 5.081042 4.701132 5.099704 5.346584 44 H 2.717334 1.091099 2.189647 2.811386 4.223509 45 H 3.299566 1.091280 2.177376 2.732846 4.178949 46 H 6.091040 4.227281 2.788534 2.170420 1.092464 47 H 6.849697 4.710597 3.515007 2.171285 1.092981 48 H 5.882890 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699282 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028543 2.502848 3.717706 1.403228 22 C 5.979266 4.406300 3.774383 2.452352 2.424895 23 C 6.327709 5.206823 4.270279 1.429011 2.800918 24 C 5.545462 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764113 2.486908 3.718390 1.402643 26 C 3.865294 6.247920 5.756191 10.290604 6.763102 27 C 4.872063 7.236188 6.550399 10.519816 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992561 8.553450 12.907454 9.546682 30 C 5.875431 8.224405 7.967954 12.731051 9.097490 31 C 4.534316 6.862769 6.616152 11.491816 7.770048 32 H 6.777138 7.955808 7.073274 8.927364 7.172769 33 H 5.731594 7.623527 7.225565 11.306783 8.092714 34 H 2.423631 4.173433 3.158320 7.100099 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607628 2.940729 37 H 4.829020 2.741450 2.729871 4.583060 2.163392 38 H 6.866427 5.069175 4.648109 2.675454 3.408065 39 H 6.187450 5.883545 4.634032 2.675957 3.408612 40 H 3.784440 4.035262 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269364 9.753094 6.897771 42 H 7.643366 10.059193 9.629703 13.924448 10.616716 43 H 6.521786 8.787396 8.671921 13.627367 9.876298 44 H 3.380033 5.139841 5.009022 9.885454 6.130868 45 H 2.556542 3.927164 3.540193 8.132907 4.485799 46 H 2.766994 4.796202 4.187644 8.573826 5.083996 47 H 2.690435 4.482107 4.395356 9.435819 5.582033 48 H 3.436360 5.706857 5.403216 10.241557 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036484 9.077458 9.031274 7.922559 6.712383 27 C 8.698285 9.605507 9.359302 8.137000 7.052968 28 C 10.081536 10.988734 10.717731 9.473249 8.413841 29 C 10.846834 11.853710 11.708772 10.518600 9.377759 30 C 10.332359 11.439385 11.457456 10.361837 9.131769 31 C 8.978992 10.110017 10.189889 9.146944 7.885045 32 H 7.948461 8.400365 8.132900 7.369498 6.859017 33 H 9.105699 10.072800 10.137516 9.239032 8.180488 34 H 5.103346 5.998945 5.846432 4.729966 3.535816 35 H 6.804419 8.074367 8.403207 7.546279 6.171287 36 H 2.932188 4.252795 5.275706 5.288979 4.291945 37 H 1.085012 2.132904 3.389739 3.875431 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247797 9.040390 8.663089 7.389020 6.406312 42 H 11.923904 12.919678 12.745668 11.534790 10.415943 43 H 11.065122 12.224346 12.325168 11.275104 10.012320 44 H 7.095373 8.254104 8.567409 7.791187 6.554816 45 H 5.426162 6.526822 6.825769 6.107341 4.917477 46 H 6.440750 7.428330 7.307567 6.150645 4.920078 47 H 6.779482 7.936258 8.091765 7.127063 5.814716 48 H 7.831980 8.935015 8.935039 7.822238 6.540022 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627986 5.616690 6.436705 7.198463 7.208005 33 H 3.174151 3.707419 4.121293 4.109421 3.623699 34 H 3.195863 3.611649 4.996593 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302191 8.312497 9.600776 10.033374 9.220649 37 H 8.340767 9.143985 10.514604 11.166475 10.527510 38 H 10.055783 10.629497 12.015089 12.850799 12.390364 39 H 8.144728 8.174144 9.455684 10.593216 10.578452 40 H 5.893484 6.117414 7.455290 8.467894 8.313831 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996887 4.937640 4.995524 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438010 46 H 3.324184 3.653431 4.731985 5.436510 5.219834 47 H 4.007344 4.726428 5.637061 5.957004 5.402464 48 H 2.666407 3.192195 3.926363 4.232193 3.842981 31 32 33 34 35 31 C 0.000000 32 H 6.472059 0.000000 33 H 3.117163 4.163172 0.000000 34 H 4.434974 5.040311 4.990432 0.000000 35 H 2.835358 7.123707 4.775682 3.474752 0.000000 36 H 7.860926 8.760484 8.544707 5.216190 5.207826 37 H 9.150424 8.403840 9.278520 5.631696 6.818152 38 H 11.044764 9.155427 10.910936 7.022431 8.942674 39 H 9.441215 7.423464 9.517771 5.019199 8.084082 40 H 7.126842 6.494704 7.597332 2.752216 5.630483 41 H 3.369651 5.280843 4.269601 3.172575 4.523807 42 H 3.390748 7.979719 4.876507 6.933496 6.066637 43 H 2.136503 7.996129 4.120421 6.556915 4.579108 44 H 2.813038 5.156231 2.674052 3.644859 2.556627 45 H 4.109387 4.602895 3.785356 2.558479 3.022899 46 H 4.246919 7.426668 6.270237 2.646020 3.063027 47 H 4.426127 8.601575 6.839894 3.874282 2.512202 48 H 3.062284 7.887496 5.749370 3.741843 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312213 0.000000 38 H 4.712214 2.456519 0.000000 39 H 6.302916 4.960174 4.306913 0.000000 40 H 4.764152 4.301287 4.959124 2.472274 0.000000 41 H 8.207930 8.804216 10.086105 7.324555 5.425996 42 H 11.096124 12.249525 13.922148 11.567797 9.485736 43 H 9.734640 11.177314 13.144236 11.543733 9.235788 44 H 6.030751 7.107335 9.061399 8.306296 6.113490 45 H 4.832549 5.528733 7.345114 6.678558 4.606638 46 H 5.807121 6.876368 8.453256 6.377341 4.041530 47 H 5.372214 6.965018 8.864978 7.545739 5.158403 48 H 6.703001 8.111954 9.924056 8.087249 5.702683 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995938 4.538483 0.000000 45 H 4.566546 7.201886 6.089706 1.771813 0.000000 46 H 3.494518 6.390632 6.054384 4.766714 4.410454 47 H 4.896112 6.870051 5.981432 4.905123 4.824662 48 H 3.557314 5.128274 4.538814 4.413942 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1694931100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000018 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1332. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2361 1318. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000021 0.000000710 0.000000304 2 9 0.000000278 0.000001110 0.000000670 3 9 -0.000000458 0.000000358 -0.000000105 4 8 -0.000000153 -0.000000025 -0.000000187 5 7 0.000000649 -0.000000173 0.000000234 6 7 0.000000829 -0.000000598 0.000000305 7 7 0.000000952 -0.000000569 0.000000406 8 7 -0.000000233 0.000000079 -0.000000150 9 7 -0.000000432 -0.000002043 -0.000001156 10 6 0.000000938 -0.000000762 0.000000167 11 6 0.000000992 0.000000031 0.000000554 12 6 0.000000458 0.000000105 0.000000366 13 6 0.000000059 0.000000350 0.000000162 14 6 -0.000000198 0.000000653 0.000000197 15 6 -0.000000605 0.000000799 -0.000000014 16 6 -0.000000058 0.000000425 0.000000076 17 6 -0.000000065 0.000000281 0.000000097 18 6 -0.000000168 -0.000000052 -0.000000071 19 6 -0.000000422 -0.000001681 -0.000001024 20 6 -0.000000178 -0.000000490 -0.000000268 21 6 -0.000000026 -0.000000644 -0.000000314 22 6 0.000000022 -0.000001095 -0.000000562 23 6 -0.000000350 -0.000001278 -0.000000728 24 6 -0.000000479 -0.000001149 -0.000000693 25 6 -0.000000358 -0.000000773 -0.000000540 26 6 -0.000000010 0.000000527 0.000000264 27 6 -0.000000202 0.000000350 0.000000008 28 6 -0.000000240 0.000000521 0.000000099 29 6 -0.000000115 0.000000920 0.000000337 30 6 0.000000104 0.000001093 0.000000490 31 6 0.000000139 0.000000907 0.000000475 32 1 0.000000996 -0.000001133 0.000000106 33 1 0.000000899 0.000000179 0.000000646 34 1 -0.000000167 -0.000000159 -0.000000134 35 1 -0.000000045 0.000000928 0.000000384 36 1 0.000000048 0.000000262 0.000000139 37 1 0.000000118 -0.000000434 -0.000000131 38 1 0.000000026 -0.000001163 -0.000000515 39 1 -0.000000634 -0.000001336 -0.000000941 40 1 -0.000000532 -0.000000608 -0.000000599 41 1 -0.000000315 0.000000051 -0.000000171 42 1 -0.000000145 0.000001041 0.000000376 43 1 0.000000199 0.000001383 0.000000734 44 1 0.000000638 0.000000472 0.000000559 45 1 0.000000529 0.000000062 0.000000375 46 1 -0.000000795 0.000000538 -0.000000245 47 1 -0.000000789 0.000001031 -0.000000016 48 1 -0.000000677 0.000001001 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000033 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= -3.50D-11 DEPred=-1.00D-11 R= 3.49D+00 Trust test= 3.49D+00 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-2.19291610D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85603 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.632358D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965472 7.979387 6.699118 2 9 0 -1.993586 10.817060 2.790059 3 9 0 2.391078 9.345643 -0.041700 4 8 0 1.083795 8.428311 4.480285 5 7 0 1.110956 11.214348 5.090828 6 7 0 2.125217 10.941050 5.939610 7 7 0 2.681782 12.650523 4.565854 8 7 0 -0.489284 7.380110 6.492278 9 7 0 3.766234 4.199929 11.972470 10 6 0 3.039716 11.827069 5.584909 11 6 0 1.460316 12.231181 4.281563 12 6 0 -0.109731 10.439017 5.114066 13 6 0 -0.053227 9.196319 4.182439 14 6 0 -1.352499 8.344420 4.379584 15 6 0 -1.369607 7.119276 3.455853 16 6 0 -1.475248 7.895612 5.810158 17 6 0 -2.183637 7.277653 8.054228 18 6 0 -0.864003 7.030442 7.772138 19 6 0 2.981163 4.681986 11.262305 20 6 0 0.123672 6.433771 8.681940 21 6 0 -0.110544 6.363049 10.063673 22 6 0 0.820054 5.787221 10.912890 23 6 0 2.016353 5.273843 10.389999 24 6 0 2.265939 5.345798 9.012364 25 6 0 1.325527 5.921032 8.171988 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188208 9.284995 1.974455 28 6 0 1.302798 9.709724 0.659451 29 6 0 0.338853 10.493382 0.044094 30 6 0 -0.779689 10.860659 0.785681 31 6 0 -0.892153 10.436134 2.099933 32 1 0 3.997091 11.884008 6.085695 33 1 0 0.802717 12.631581 3.522666 34 1 0 0.898809 7.980883 5.329979 35 1 0 -2.210900 8.979282 4.143886 36 1 0 -2.733832 7.069996 8.960796 37 1 0 -1.020631 6.776479 10.485653 38 1 0 0.630886 5.739984 11.979863 39 1 0 3.190910 4.948774 8.607955 40 1 0 1.514038 5.969881 7.105429 41 1 0 1.960921 8.672306 2.421530 42 1 0 0.461933 10.806428 -0.986570 43 1 0 -1.566283 11.471869 0.357106 44 1 0 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6.346259 9.526209 4.977268 5.927365 18 C 2.543235 6.358896 8.775636 4.072377 5.347425 19 C 8.188895 11.583014 12.242485 7.976888 9.179137 20 C 3.982879 7.642661 9.472171 4.749098 6.060093 21 C 4.699298 8.734388 10.829245 6.071736 7.053818 22 C 6.073852 9.959731 11.624695 6.958687 7.964593 23 C 6.764699 10.225750 11.204478 6.763509 8.011901 24 C 6.297186 9.316402 9.899015 5.607057 7.152084 25 C 4.981852 7.997047 8.962591 4.469178 6.128522 26 C 5.267917 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595378 4.078214 1.344813 4.035932 4.683780 29 C 7.843984 3.617370 2.352932 4.949671 5.156109 30 C 6.931674 2.343710 3.610207 4.799895 4.715287 31 C 5.611306 1.354449 4.068829 3.688062 3.682868 32 H 8.006224 6.920101 6.824042 4.796507 3.125377 33 H 6.777315 3.412991 5.101469 4.320130 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249230 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257166 10.606046 6.041050 6.850891 37 H 4.423487 8.746148 11.360701 6.574314 7.303594 38 H 6.770154 10.822063 12.673478 7.979718 8.812373 39 H 7.122451 9.755188 9.735950 5.795237 7.480228 40 H 4.926380 7.377059 7.952762 3.622205 5.632542 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994052 6.125553 43 H 7.374027 2.555508 4.510054 5.769469 5.444452 44 H 4.150917 2.316399 6.159085 3.361913 2.072228 45 H 3.497178 3.845949 6.772778 2.721317 2.044502 46 H 4.208563 4.651743 5.471375 2.630549 5.189756 47 H 3.463576 4.388965 6.572918 3.945718 5.962609 48 H 4.611339 3.467617 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452118 6.445465 0.000000 9 N 9.194077 11.289222 7.632528 0.000000 10 C 1.321798 1.358184 5.749139 9.975071 0.000000 11 C 2.203554 1.322365 5.676362 11.356422 2.087228 12 C 2.434862 3.603310 3.376454 10.049231 3.473816 13 C 3.298083 4.422534 2.970542 10.011832 4.295819 14 C 4.612015 5.903614 2.477602 10.051376 5.733516 15 C 5.743588 6.945542 3.172204 10.364951 6.792520 16 C 4.717500 6.437265 1.305051 8.894117 5.990992 17 C 6.038072 8.044178 2.306734 7.760540 7.353784 18 C 5.252281 7.378222 1.378668 6.862484 6.559773 19 C 8.260727 10.412957 6.486681 1.163207 9.126252 20 C 5.642882 7.882518 2.462903 5.393134 6.868957 21 C 6.554741 8.806556 3.732656 4.832391 7.735566 22 C 7.280036 9.531831 4.877855 3.510297 8.354283 23 C 7.206598 9.422254 5.089872 2.592218 8.190295 24 C 6.385019 8.561739 4.252118 3.510859 7.372452 25 C 5.551900 7.754333 2.871214 4.833520 6.671783 26 C 4.023905 4.382673 4.427092 11.345555 4.659749 27 C 4.398063 4.502543 5.182016 11.509319 4.788068 28 C 5.483850 5.080343 6.531503 12.822276 5.635616 29 C 6.176456 5.530723 7.208145 13.915482 6.306664 30 C 5.916750 5.429099 6.690576 13.790395 6.209218 31 C 4.909438 4.874147 5.366030 12.572104 5.435011 32 H 2.101052 2.151162 6.370083 9.682587 1.081941 33 H 3.232416 2.149299 6.169749 12.299365 3.147101 34 H 3.261643 5.056522 1.907529 8.163359 4.409265 35 H 5.086754 6.131428 3.322087 10.947835 6.144542 36 H 6.908183 8.932339 3.350784 7.717405 8.207327 37 H 6.921454 9.124488 4.073542 5.635896 8.124787 38 H 8.109795 10.340660 5.835956 3.493170 9.151530 39 H 6.645535 8.712906 4.891964 3.494528 7.514826 40 H 5.142490 7.241826 2.525470 5.647407 6.240699 41 H 4.189401 4.576460 4.923847 10.699615 4.596009 42 H 7.124367 6.257623 8.281162 14.916466 7.132392 43 H 6.713665 6.094986 7.452701 14.704882 6.976483 44 H 3.262708 3.955246 4.086051 10.978986 4.118073 45 H 2.525012 4.187244 2.767007 9.223774 3.752450 46 H 5.647716 6.984992 2.990158 9.638251 6.683350 47 H 6.642694 7.932482 3.470412 10.546364 7.752713 48 H 6.086791 6.954803 4.179246 11.326963 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901003 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969527 2.522589 1.504339 2.481252 17 C 7.214488 4.789558 4.817747 3.915583 4.672556 18 C 6.680888 4.387785 4.270167 3.670775 4.346705 19 C 10.393944 8.972061 8.928114 8.919971 9.263383 20 C 7.399993 5.369003 5.282847 4.933551 5.478301 21 C 8.386619 6.411874 6.528371 6.146312 6.769077 22 C 9.268713 7.492000 7.594968 7.344613 7.885200 23 C 9.275059 7.683406 7.629075 7.543387 7.934275 24 C 8.392735 6.839694 6.597971 6.599051 6.872935 25 C 7.414280 5.641191 5.342749 5.237075 5.562505 26 C 3.319162 2.518453 1.525002 2.538019 2.997949 27 C 3.751907 3.587975 2.534604 3.622778 3.664328 28 C 4.416136 4.729767 3.809702 4.770120 4.655323 29 C 4.715270 5.090069 4.354538 5.125933 5.093479 30 C 4.372316 4.400176 3.851719 4.424445 4.634196 31 C 3.676386 3.114031 2.564716 3.127938 3.614973 32 H 3.132195 4.460723 5.220261 6.637591 7.643310 33 H 1.081055 2.858750 3.601244 4.874322 5.925282 34 H 4.413558 2.665744 1.923670 2.470586 3.066012 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131662 5.747481 5.877040 4.951741 5.671678 37 H 8.625520 6.564897 6.820704 6.312895 7.046799 38 H 10.103831 8.352759 8.556523 8.275333 8.863586 39 H 8.645581 7.296866 6.939111 7.074751 7.214815 40 H 6.868842 5.155127 4.627105 4.613643 4.791234 41 H 4.046718 3.828658 2.726203 3.862673 3.817610 42 H 5.547966 6.138368 5.438428 6.176509 6.056795 43 H 5.013803 5.081043 4.701132 5.099703 5.346586 44 H 2.717328 1.091099 2.189647 2.811382 4.223506 45 H 3.299564 1.091280 2.177377 2.732849 4.178950 46 H 6.091053 4.227280 2.788534 2.170420 1.092464 47 H 6.849702 4.710597 3.515007 2.171285 1.092981 48 H 5.882896 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229928 0.000000 21 C 4.722665 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327709 5.206822 4.270279 1.429011 2.800917 24 C 5.545463 4.944574 3.764667 2.452433 2.425319 25 C 4.161917 3.764110 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756190 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519817 7.365668 28 C 6.126853 8.529533 7.903410 11.853926 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546681 30 C 5.875430 8.224402 7.967952 12.731051 9.097489 31 C 4.534315 6.862766 6.616150 11.491817 7.770046 32 H 6.777147 7.955817 7.073290 8.927403 7.172792 33 H 5.731592 7.623510 7.225561 11.306798 8.092716 34 H 2.423632 4.173433 3.158320 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607625 2.940727 37 H 4.829015 2.741456 2.729870 4.583061 2.163391 38 H 6.866425 5.069179 4.648109 2.675454 3.408064 39 H 6.187452 5.883541 4.634031 2.675956 3.408612 40 H 3.784443 4.035257 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753094 6.897771 42 H 7.643366 10.059192 9.629702 13.924448 10.616715 43 H 6.521785 8.787392 8.671919 13.627368 9.876297 44 H 3.380025 5.139824 5.009011 9.885451 6.130859 45 H 2.556542 3.927155 3.540187 8.132905 4.485793 46 H 2.766994 4.796206 4.187644 8.573820 5.083994 47 H 2.690436 4.482115 4.395358 9.435814 5.582033 48 H 3.436360 5.706861 5.403216 10.241552 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036472 9.077448 9.031274 7.922569 6.712395 27 C 8.698274 9.605497 9.359303 8.137011 7.052979 28 C 10.081526 10.988725 10.717731 9.473259 8.413852 29 C 10.846824 11.853701 11.708772 10.518610 9.377770 30 C 10.332347 11.439376 11.457456 10.361846 9.131779 31 C 8.978980 10.110007 10.189889 9.146954 7.885055 32 H 7.948457 8.400368 8.132935 7.369564 6.859078 33 H 9.105675 10.072784 10.137528 9.239071 8.180525 34 H 5.103336 5.998937 5.846432 4.729976 3.535829 35 H 6.804415 8.074364 8.403206 7.546282 6.171290 36 H 2.932193 4.252798 5.275703 5.288973 4.291939 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247787 9.040381 8.663090 7.389031 6.406325 42 H 11.923894 12.919669 12.745668 11.534800 10.415953 43 H 11.065111 12.224337 12.325167 11.275113 10.012329 44 H 7.095347 8.254082 8.567405 7.791200 6.554829 45 H 5.426136 6.526801 6.825765 6.107355 4.917494 46 H 6.440753 7.428331 7.307561 6.150634 4.920066 47 H 6.779492 7.936264 8.091761 7.127049 5.814702 48 H 7.831981 8.935015 8.935035 7.822230 6.540015 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627973 5.616671 6.436680 7.198437 7.207983 33 H 3.174170 3.707451 4.121326 4.109444 3.623709 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059845 4.106761 36 H 7.302188 8.312496 9.600775 10.033372 9.220646 37 H 8.340746 9.143966 10.514584 11.166455 10.527490 38 H 10.055768 10.629482 12.015075 12.850784 12.390349 39 H 8.144747 8.174164 9.455703 10.593235 10.578470 40 H 5.893507 6.117438 7.455312 8.467914 8.313851 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995528 4.059898 45 H 3.463033 4.490934 5.717381 6.142524 5.438013 46 H 3.324186 3.653434 4.731989 5.436513 5.219838 47 H 4.007345 4.726429 5.637062 5.957005 5.402465 48 H 2.666408 3.192195 3.926364 4.232194 3.842984 31 32 33 34 35 31 C 0.000000 32 H 6.472043 0.000000 33 H 3.117169 4.163172 0.000000 34 H 4.434974 5.040322 4.990451 0.000000 35 H 2.835357 7.123707 4.775677 3.474753 0.000000 36 H 7.860923 8.760493 8.544686 5.216189 5.207827 37 H 9.150403 8.403810 9.278470 5.631679 6.818144 38 H 11.044749 9.155413 10.910903 7.022419 8.942669 39 H 9.441233 7.423557 9.517833 5.019217 8.084087 40 H 7.126862 6.494791 7.597395 2.752247 5.630488 41 H 3.369651 5.280826 4.269637 3.172574 4.523807 42 H 3.390748 7.979690 4.876529 6.933496 6.066636 43 H 2.136503 7.996107 4.120421 6.556915 4.579107 44 H 2.813041 5.156232 2.674042 3.644859 2.556624 45 H 4.109389 4.602899 3.785351 2.558478 3.022905 46 H 4.246922 7.426669 6.270254 2.646015 3.063027 47 H 4.426128 8.601576 6.839901 3.874280 2.512201 48 H 3.062286 7.887489 5.749383 3.741839 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312228 0.000000 38 H 4.712220 2.456521 0.000000 39 H 6.302908 4.960175 4.306913 0.000000 40 H 4.764142 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804197 10.086091 7.324577 5.426022 42 H 11.096123 12.249506 13.922133 11.567815 9.485756 43 H 9.734636 11.177293 13.144221 11.543750 9.235806 44 H 6.030734 7.107291 9.061368 8.306321 6.113520 45 H 4.832539 5.528690 7.345083 6.678585 4.606674 46 H 5.807126 6.876374 8.453260 6.377325 4.041510 47 H 5.372223 6.965035 8.864989 7.545719 5.158377 48 H 6.703006 8.111958 9.924058 8.087239 5.702671 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995943 4.538487 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494521 6.390635 6.054387 4.766712 4.410453 47 H 4.896113 6.870052 5.981433 4.905119 4.824664 48 H 3.557314 5.128276 4.538817 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693228532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.33D-15 for 1642. 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 3.44D-15 for 633. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2723 2658. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000021 0.000000727 0.000000307 2 9 0.000000360 0.000001084 0.000000660 3 9 -0.000000410 0.000000338 -0.000000129 4 8 -0.000000154 -0.000000062 -0.000000018 5 7 0.000000851 -0.000000170 0.000000548 6 7 0.000000538 -0.000000498 -0.000000048 7 7 0.000001232 -0.000000353 0.000000375 8 7 -0.000000204 0.000000054 -0.000000042 9 7 -0.000000361 -0.000002081 -0.000001097 10 6 0.000000930 -0.000000878 0.000000369 11 6 0.000000648 -0.000000372 0.000000450 12 6 0.000000576 0.000000313 0.000000397 13 6 0.000000004 0.000000318 0.000000146 14 6 -0.000000173 0.000000659 0.000000149 15 6 -0.000000662 0.000000821 -0.000000046 16 6 -0.000000120 0.000000432 0.000000191 17 6 -0.000000012 0.000000248 0.000000118 18 6 -0.000000073 -0.000000037 -0.000000220 19 6 -0.000000528 -0.000001613 -0.000001104 20 6 -0.000000200 -0.000000481 -0.000000372 21 6 -0.000000051 -0.000000665 -0.000000266 22 6 -0.000000088 -0.000001071 -0.000000511 23 6 -0.000000196 -0.000001356 -0.000000710 24 6 -0.000000445 -0.000001133 -0.000000699 25 6 -0.000000397 -0.000000708 -0.000000571 26 6 -0.000000028 0.000000535 0.000000163 27 6 -0.000000252 0.000000353 0.000000065 28 6 -0.000000256 0.000000538 0.000000082 29 6 -0.000000107 0.000000905 0.000000309 30 6 0.000000049 0.000001102 0.000000577 31 6 0.000000137 0.000000880 0.000000490 32 1 0.000001053 -0.000001107 0.000000132 33 1 0.000000922 0.000000228 0.000000597 34 1 -0.000000162 -0.000000111 -0.000000193 35 1 -0.000000022 0.000000930 0.000000386 36 1 -0.000000015 0.000000273 0.000000131 37 1 0.000000114 -0.000000493 -0.000000127 38 1 -0.000000008 -0.000001186 -0.000000517 39 1 -0.000000620 -0.000001297 -0.000000958 40 1 -0.000000499 -0.000000596 -0.000000549 41 1 -0.000000340 0.000000064 -0.000000181 42 1 -0.000000146 0.000001054 0.000000353 43 1 0.000000205 0.000001393 0.000000715 44 1 0.000000645 0.000000439 0.000000614 45 1 0.000000525 0.000000039 0.000000278 46 1 -0.000000783 0.000000536 -0.000000236 47 1 -0.000000775 0.000001029 -0.000000025 48 1 -0.000000678 0.000000975 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002081 RMS 0.000000607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000043 Search for a local minimum. Step number 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= 1.36D-12 DEPred=-9.63D-12 R=-1.42D-01 Trust test=-1.42D-01 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-3.28860583D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235425D-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 3.28292 0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000161 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.359832D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979382 6.699118 2 9 0 -1.993587 10.817066 2.790060 3 9 0 2.391065 9.345632 -0.041708 4 8 0 1.083791 8.428312 4.480283 5 7 0 1.110965 11.214342 5.090830 6 7 0 2.125212 10.941045 5.939628 7 7 0 2.681815 12.650490 4.565854 8 7 0 -0.489285 7.380118 6.492281 9 7 0 3.766244 4.199949 11.972471 10 6 0 3.039725 11.827048 5.584926 11 6 0 1.460347 12.231157 4.281553 12 6 0 -0.109729 10.439022 5.114063 13 6 0 -0.053230 9.196323 4.182438 14 6 0 -1.352504 8.344426 4.379587 15 6 0 -1.369619 7.119283 3.455855 16 6 0 -1.475251 7.895618 5.810160 17 6 0 -2.183641 7.277646 8.054227 18 6 0 -0.864005 7.030442 7.772139 19 6 0 2.981170 4.682002 11.262306 20 6 0 0.123672 6.433774 8.681940 21 6 0 -0.110562 6.363011 10.063668 22 6 0 0.820038 5.787188 10.912885 23 6 0 2.016358 5.273854 10.390000 24 6 0 2.265963 5.345849 9.012370 25 6 0 1.325548 5.921078 8.171994 26 6 0 0.071668 9.646019 2.730610 27 6 0 1.188199 9.284991 1.974450 28 6 0 1.302788 9.709718 0.659446 29 6 0 0.338845 10.493378 0.044090 30 6 0 -0.779695 10.860660 0.785679 31 6 0 -0.892158 10.436136 2.099932 32 1 0 3.997094 11.883984 6.085725 33 1 0 0.802764 12.631552 3.522640 34 1 0 0.898805 7.980888 5.329979 35 1 0 -2.210904 8.979292 4.143891 36 1 0 -2.733838 7.069985 8.960793 37 1 0 -1.020668 6.776405 10.485645 38 1 0 0.630854 5.739919 11.979854 39 1 0 3.190950 4.948860 8.607966 40 1 0 1.514074 5.969956 7.105439 41 1 0 1.960912 8.672300 2.421524 42 1 0 0.461923 10.806422 -0.986575 43 1 0 -1.566288 11.471871 0.357104 44 1 0 -0.941643 11.087929 4.835969 45 1 0 -0.251925 10.115146 6.146427 46 1 0 -0.489836 6.497036 3.635492 47 1 0 -2.264925 6.519250 3.637497 48 1 0 -1.371378 7.427256 2.407453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927247 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639109 4.246558 4.795711 0.000000 5 N 5.446919 3.884535 5.610140 2.852274 0.000000 6 N 5.938298 5.186489 6.196160 3.086758 1.350499 7 N 7.632953 5.326751 5.677698 4.515284 2.192189 8 N 2.556056 5.270861 7.406259 2.760690 4.384762 9 N 9.349248 12.699551 13.141905 9.011520 10.178861 10 C 7.218615 5.845133 6.183623 4.073981 2.083184 11 C 6.596221 4.019188 5.280443 3.826607 1.345701 12 C 4.088706 3.015432 5.833647 2.422627 1.446290 13 C 4.036806 2.886263 4.882651 1.404054 2.500585 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715546 3.808703 5.597528 2.963483 5.059243 16 C 1.737249 4.233739 7.162074 2.932752 4.268475 17 C 1.714648 6.346264 9.526209 4.977270 5.927371 18 C 2.543235 6.358899 8.775635 4.072378 5.347424 19 C 8.188895 11.583013 12.242483 7.976887 9.179120 20 C 3.982879 7.642663 9.472170 4.749098 6.060087 21 C 4.699296 8.734402 10.829256 6.071749 7.053840 22 C 6.073851 9.959742 11.624705 6.958697 7.964607 23 C 6.764700 10.225750 11.204477 6.763508 8.011887 24 C 6.297189 9.316391 9.899002 5.607042 7.152042 25 C 4.981854 7.997036 8.962577 4.469161 6.128479 26 C 5.267920 2.374904 3.627062 2.359780 3.018346 27 C 6.424961 3.624395 2.348501 2.650283 3.666085 28 C 7.595379 4.078214 1.344813 4.035933 4.683786 29 C 7.843986 3.617370 2.352932 4.949672 5.156117 30 C 6.931678 2.343710 3.610208 4.799896 4.715295 31 C 5.611310 1.354449 4.068829 3.688062 3.682876 32 H 8.006220 6.920115 6.824075 4.796504 3.125377 33 H 6.777340 3.413007 5.101426 4.320102 2.136046 34 H 4.099660 4.781321 5.739720 0.977953 3.249219 35 H 2.845766 2.292924 6.231497 3.357343 4.114238 36 H 2.448639 7.257172 10.606046 6.041052 6.850899 37 H 4.423485 8.746174 11.360722 6.574337 7.303641 38 H 6.770152 10.822081 12.673494 7.979735 8.812404 39 H 7.122454 9.755168 9.735927 5.795211 7.480164 40 H 4.926384 7.377037 7.952736 3.622168 5.632471 41 H 6.561040 4.513746 2.589579 2.251080 3.782800 42 H 8.877449 4.504732 2.597744 5.994053 6.125562 43 H 7.374032 2.555509 4.510054 5.769469 5.444461 44 H 4.150939 2.316398 6.159081 3.361913 2.072229 45 H 3.497187 3.845944 6.772781 2.721319 2.044501 46 H 4.208556 4.651740 5.471370 2.630551 5.189753 47 H 3.463565 4.388964 6.572916 3.945720 5.962608 48 H 4.611332 3.467614 4.882062 3.365500 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452103 6.445449 0.000000 9 N 9.194050 11.289181 7.632529 0.000000 10 C 1.321798 1.358184 5.749121 9.975029 0.000000 11 C 2.203554 1.322366 5.676351 11.356395 2.087228 12 C 2.434861 3.603310 3.376454 10.049228 3.473815 13 C 3.298088 4.422528 2.970542 10.011831 4.295819 14 C 4.612013 5.903610 2.477602 10.051377 5.733513 15 C 5.743591 6.945536 3.172208 10.364958 6.792519 16 C 4.717491 6.437260 1.305051 8.894117 5.990984 17 C 6.038065 8.044182 2.306733 7.760541 7.353779 18 C 5.252269 7.378214 1.378668 6.862484 6.559759 19 C 8.260701 10.412919 6.486681 1.163207 9.126212 20 C 5.642865 7.882501 2.462903 5.393135 6.868935 21 C 6.554753 8.806573 3.732660 4.832390 7.735576 22 C 7.280042 9.531838 4.877858 3.510297 8.354285 23 C 7.206574 9.422222 5.089873 2.592217 8.190260 24 C 6.384965 8.561672 4.252116 3.510859 7.372382 25 C 5.551845 7.754269 2.871211 4.833520 6.671717 26 C 4.023920 4.382674 4.427092 11.345553 4.659761 27 C 4.398084 4.502538 5.182015 11.509318 4.788083 28 C 5.483874 5.080343 6.531502 12.822274 5.635636 29 C 6.176479 5.530733 7.208145 13.915481 6.306687 30 C 5.916768 5.429114 6.690576 13.790394 6.209240 31 C 4.909452 4.874158 5.366030 12.572103 5.435028 32 H 2.101052 2.151162 6.370062 9.682534 1.081941 33 H 3.232416 2.149299 6.169742 12.299341 3.147101 34 H 3.261637 5.056500 1.907528 8.163358 4.409250 35 H 5.086752 6.131431 3.322087 10.947835 6.144542 36 H 6.908177 8.932347 3.350784 7.717408 8.207323 37 H 6.921492 9.124538 4.073548 5.635895 8.124828 38 H 8.109817 10.340688 5.835959 3.493170 9.151552 39 H 6.645457 8.712806 4.891960 3.494529 7.514726 40 H 5.142405 7.241729 2.525464 5.647406 6.240600 41 H 4.189422 4.576446 4.923845 10.699614 4.596019 42 H 7.124392 6.257634 8.281162 14.916465 7.132417 43 H 6.713682 6.095006 7.452702 14.704880 6.976506 44 H 3.262705 3.955251 4.086057 10.978987 4.118073 45 H 2.525006 4.187244 2.767007 9.223775 3.752446 46 H 5.647719 6.984980 2.990163 9.638260 6.683346 47 H 6.642694 7.932477 3.470415 10.546372 7.752710 48 H 6.086799 6.954800 4.179250 11.326970 6.993736 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392781 1.554162 0.000000 14 C 4.798794 2.543870 1.566112 0.000000 15 C 5.900995 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969530 2.522590 1.504339 2.481251 17 C 7.214499 4.789569 4.817751 3.915583 4.672551 18 C 6.680886 4.387792 4.270169 3.670776 4.346705 19 C 10.393920 8.972059 8.928114 8.919973 9.263389 20 C 7.399984 5.369007 5.282849 4.933551 5.478303 21 C 8.386642 6.411900 6.528385 6.146317 6.769074 22 C 9.268727 7.492021 7.594980 7.344617 7.885199 23 C 9.275038 7.683406 7.629075 7.543388 7.934281 24 C 8.392683 6.839673 6.597958 6.599049 6.872946 25 C 7.414230 5.641169 5.342735 5.237073 5.562516 26 C 3.319155 2.518453 1.525002 2.538018 2.997947 27 C 3.751891 3.587976 2.534604 3.622777 3.664326 28 C 4.416123 4.729767 3.809702 4.770120 4.655321 29 C 4.715267 5.090069 4.354538 5.125933 5.093477 30 C 4.372321 4.400175 3.851719 4.424445 4.634194 31 C 3.676391 3.114030 2.564716 3.127938 3.614970 32 H 3.132196 4.460722 5.220264 6.637588 7.643311 33 H 1.081055 2.858751 3.601231 4.874319 5.925270 34 H 4.413538 2.665742 1.923669 2.470586 3.066016 35 H 4.906288 2.736234 2.168904 1.093369 2.154248 36 H 8.131677 5.747494 5.877044 4.951740 5.671672 37 H 8.625574 6.564943 6.820730 6.312904 7.046792 38 H 10.103864 8.352791 8.556541 8.275338 8.863582 39 H 8.645501 7.296830 6.939088 7.074747 7.214830 40 H 6.868759 5.155082 4.627075 4.613638 4.791253 41 H 4.046695 3.828658 2.726203 3.862672 3.817609 42 H 5.547963 6.138367 5.438428 6.176509 6.056792 43 H 5.013814 5.081042 4.701132 5.099704 5.346584 44 H 2.717334 1.091099 2.189648 2.811387 4.223509 45 H 3.299566 1.091280 2.177376 2.732845 4.178948 46 H 6.091039 4.227281 2.788534 2.170420 1.092464 47 H 6.849697 4.710597 3.515007 2.171285 1.092981 48 H 5.882889 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699282 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722668 3.028542 2.502848 3.717706 1.403228 22 C 5.979266 4.406300 3.774383 2.452351 2.424895 23 C 6.327710 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944578 3.764668 2.452433 2.425319 25 C 4.161916 3.764114 2.486908 3.718390 1.402643 26 C 3.865294 6.247920 5.756192 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126852 8.529534 7.903411 11.853925 8.745429 29 C 6.579276 8.992561 8.553450 12.907453 9.546682 30 C 5.875431 8.224405 7.967954 12.731050 9.097490 31 C 4.534317 6.862770 6.616152 11.491816 7.770048 32 H 6.777136 7.955805 7.073270 8.927353 7.172763 33 H 5.731595 7.623530 7.225565 11.306778 8.092713 34 H 2.423631 4.173433 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216019 6.607628 2.940729 37 H 4.829020 2.741449 2.729871 4.583060 2.163392 38 H 6.866428 5.069175 4.648109 2.675454 3.408065 39 H 6.187450 5.883545 4.634032 2.675956 3.408612 40 H 3.784440 4.035263 2.687820 4.592465 2.152603 41 H 4.888078 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616716 43 H 6.521786 8.787397 8.671922 13.627367 9.876299 44 H 3.380035 5.139845 5.009024 9.885453 6.130869 45 H 2.556542 3.927166 3.540194 8.132907 4.485800 46 H 2.766994 4.796201 4.187644 8.573828 5.083997 47 H 2.690435 4.482105 4.395356 9.435820 5.582034 48 H 3.436360 5.706856 5.403216 10.241558 6.526206 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036486 9.077459 9.031273 7.922557 6.712381 27 C 8.698287 9.605508 9.359302 8.136998 7.052965 28 C 10.081538 10.988735 10.717730 9.473247 8.413839 29 C 10.846836 11.853712 11.708772 10.518598 9.377757 30 C 10.332361 11.439387 11.457456 10.361835 9.131767 31 C 8.978994 10.110019 10.189889 9.146942 7.885043 32 H 7.948460 8.400363 8.132891 7.369483 6.859003 33 H 9.105703 10.072802 10.137512 9.239024 8.180480 34 H 5.103348 5.998947 5.846432 4.729964 3.535813 35 H 6.804419 8.074367 8.403207 7.546279 6.171286 36 H 2.932187 4.252795 5.275706 5.288980 4.291946 37 H 1.085012 2.132904 3.389739 3.875431 3.404305 38 H 2.147023 1.084641 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394876 2.142716 1.084191 41 H 8.247799 9.040391 8.663089 7.389017 6.406310 42 H 11.923906 12.919680 12.745668 11.534788 10.415941 43 H 11.065124 12.224348 12.325168 11.275102 10.012318 44 H 7.095378 8.254108 8.567409 7.791184 6.554813 45 H 5.426166 6.526825 6.825769 6.107338 4.917473 46 H 6.440750 7.428331 7.307568 6.150648 4.920081 47 H 6.779481 7.936257 8.091766 7.127066 5.814720 48 H 7.831980 8.935015 8.935041 7.822240 6.540024 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627988 5.616693 6.436709 7.198468 7.208010 33 H 3.174149 3.707415 4.121289 4.109419 3.623699 34 H 3.195863 3.611649 4.996593 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302191 8.312497 9.600776 10.033374 9.220650 37 H 8.340771 9.143989 10.514607 11.166478 10.527514 38 H 10.055785 10.629500 12.015092 12.850802 12.390367 39 H 8.144725 8.174140 9.455680 10.593213 10.578449 40 H 5.893480 6.117409 7.455286 8.467890 8.313828 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745622 3.996887 4.937639 4.995523 4.059893 45 H 3.463033 4.490935 5.717383 6.142523 5.438010 46 H 3.324183 3.653430 4.731984 5.436509 5.219834 47 H 4.007343 4.726427 5.637061 5.957003 5.402464 48 H 2.666406 3.192194 3.926363 4.232192 3.842981 31 32 33 34 35 31 C 0.000000 32 H 6.472063 0.000000 33 H 3.117164 4.163173 0.000000 34 H 4.434974 5.040308 4.990428 0.000000 35 H 2.835358 7.123706 4.775684 3.474752 0.000000 36 H 7.860927 8.760482 8.544711 5.216190 5.207826 37 H 9.150428 8.403844 9.278529 5.631700 6.818153 38 H 11.044767 9.155428 10.910940 7.022433 8.942675 39 H 9.441211 7.423444 9.517759 5.019195 8.084081 40 H 7.126838 6.494685 7.597320 2.752210 5.630482 41 H 3.369651 5.280845 4.269595 3.172575 4.523807 42 H 3.390748 7.979725 4.876505 6.933497 6.066638 43 H 2.136503 7.996134 4.120423 6.556915 4.579108 44 H 2.813038 5.156231 2.674053 3.644859 2.556628 45 H 4.109386 4.602894 3.785357 2.558480 3.022898 46 H 4.246918 7.426667 6.270234 2.646021 3.063027 47 H 4.426126 8.601574 6.839894 3.874283 2.512202 48 H 3.062283 7.887497 5.749368 3.741844 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312210 0.000000 38 H 4.712213 2.456519 0.000000 39 H 6.302918 4.960174 4.306913 0.000000 40 H 4.764153 4.301287 4.959124 2.472274 0.000000 41 H 8.207930 8.804219 10.086108 7.324551 5.425991 42 H 11.096125 12.249529 13.922151 11.567794 9.485733 43 H 9.734640 11.177318 13.144238 11.543730 9.235785 44 H 6.030755 7.107343 9.061405 8.306291 6.113484 45 H 4.832551 5.528740 7.345119 6.678553 4.606631 46 H 5.807120 6.876367 8.453256 6.377345 4.041535 47 H 5.372212 6.965015 8.864976 7.545744 5.158409 48 H 6.703000 8.111954 9.924056 8.087252 5.702686 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482146 5.995937 4.538482 0.000000 45 H 4.566547 7.201886 6.089705 1.771813 0.000000 46 H 3.494517 6.390631 6.054383 4.766715 4.410454 47 H 4.896112 6.870051 5.981432 4.905124 4.824662 48 H 3.557314 5.128273 4.538814 4.413943 4.738971 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695740131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000020 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1888. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2797 397. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3319. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2129 321. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000004 0.000000704 0.000000302 2 9 0.000000265 0.000001114 0.000000676 3 9 -0.000000469 0.000000363 -0.000000098 4 8 -0.000000148 -0.000000026 -0.000000204 5 7 0.000000624 -0.000000155 0.000000183 6 7 0.000000881 -0.000000633 0.000000383 7 7 0.000000880 -0.000000615 0.000000408 8 7 -0.000000234 0.000000077 -0.000000156 9 7 -0.000000449 -0.000002033 -0.000001171 10 6 0.000000942 -0.000000724 0.000000123 11 6 0.000001076 0.000000111 0.000000552 12 6 0.000000419 0.000000058 0.000000362 13 6 0.000000063 0.000000336 0.000000162 14 6 -0.000000196 0.000000652 0.000000204 15 6 -0.000000598 0.000000800 -0.000000009 16 6 -0.000000068 0.000000442 0.000000040 17 6 -0.000000066 0.000000282 0.000000097 18 6 -0.000000189 -0.000000062 -0.000000017 19 6 -0.000000313 -0.000001747 -0.000000928 20 6 -0.000000188 -0.000000487 -0.000000264 21 6 -0.000000041 -0.000000633 -0.000000315 22 6 -0.000000039 -0.000001064 -0.000000558 23 6 -0.000000369 -0.000001269 -0.000000733 24 6 -0.000000481 -0.000001140 -0.000000767 25 6 -0.000000358 -0.000000775 -0.000000554 26 6 -0.000000009 0.000000526 0.000000286 27 6 -0.000000178 0.000000346 -0.000000014 28 6 -0.000000245 0.000000524 0.000000096 29 6 -0.000000113 0.000000918 0.000000344 30 6 0.000000118 0.000001092 0.000000472 31 6 0.000000126 0.000000924 0.000000463 32 1 0.000000979 -0.000001137 0.000000099 33 1 0.000000908 0.000000164 0.000000665 34 1 -0.000000171 -0.000000162 -0.000000124 35 1 -0.000000049 0.000000931 0.000000383 36 1 0.000000061 0.000000260 0.000000132 37 1 0.000000125 -0.000000431 -0.000000136 38 1 0.000000028 -0.000001161 -0.000000504 39 1 -0.000000624 -0.000001345 -0.000000945 40 1 -0.000000536 -0.000000608 -0.000000605 41 1 -0.000000311 0.000000049 -0.000000170 42 1 -0.000000146 0.000001038 0.000000384 43 1 0.000000200 0.000001381 0.000000737 44 1 0.000000632 0.000000481 0.000000548 45 1 0.000000526 0.000000059 0.000000401 46 1 -0.000000796 0.000000538 -0.000000245 47 1 -0.000000791 0.000001033 -0.000000015 48 1 -0.000000676 0.000001004 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002033 RMS 0.000000607 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 0.000000041 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= -8.64D-12 DEPred=-1.36D-11 R= 6.35D-01 Trust test= 6.35D-01 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-3.32055850D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235417D-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 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 -0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85603 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 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-0.00000 2.09545 A59 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A60 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A66 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 A73 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A74 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A75 2.06190 0.00000 0.00000 -0.00000 -0.00000 2.06190 A76 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A77 2.11967 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-3.13235 0.00000 0.00000 0.00000 0.00000 -3.13235 D12 -3.11433 0.00000 0.00000 -0.00000 -0.00000 -3.11433 D13 0.03879 -0.00000 0.00000 -0.00000 -0.00000 0.03879 D14 -1.55501 0.00000 0.00000 0.00001 0.00001 -1.55500 D15 2.58199 0.00000 0.00000 0.00002 0.00002 2.58201 D16 0.54350 0.00000 0.00000 0.00002 0.00002 0.54352 D17 1.55411 0.00000 0.00000 0.00002 0.00002 1.55412 D18 -0.59208 0.00000 0.00000 0.00002 0.00002 -0.59205 D19 -2.63057 0.00000 0.00000 0.00002 0.00002 -2.63055 D20 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00194 -0.00000 0.00000 -0.00000 -0.00000 0.00194 D25 3.13150 0.00000 0.00000 0.00000 0.00000 3.13150 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12395 -0.00000 0.00000 -0.00001 -0.00001 -3.12396 D28 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D30 0.92915 0.00000 0.00000 0.00001 0.00001 0.92916 D31 3.04369 0.00000 0.00000 0.00001 0.00001 3.04370 D32 -1.12535 0.00000 0.00000 0.00001 0.00001 -1.12534 D33 3.05757 -0.00000 0.00000 0.00001 0.00001 3.05758 D34 -1.11107 0.00000 0.00000 0.00001 0.00001 -1.11106 D35 1.00308 0.00000 0.00000 0.00001 0.00001 1.00308 D36 -1.13879 -0.00000 0.00000 0.00001 0.00001 -1.13878 D37 0.97575 0.00000 0.00000 0.00001 0.00001 0.97576 D38 3.08990 0.00000 0.00000 0.00001 0.00001 3.08991 D39 -1.05793 0.00000 0.00000 0.00000 0.00000 -1.05793 D40 1.07178 0.00000 0.00000 0.00000 0.00000 1.07178 D41 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D42 3.11586 0.00000 0.00000 0.00000 0.00000 3.11586 D43 -1.03762 0.00000 0.00000 0.00000 0.00000 -1.03762 D44 1.02644 -0.00000 0.00000 0.00000 0.00000 1.02645 D45 1.00840 0.00000 0.00000 0.00000 0.00000 1.00841 D46 3.13811 0.00000 0.00000 0.00000 0.00000 3.13812 D47 -1.08101 -0.00000 0.00000 0.00000 0.00000 -1.08101 D48 -0.01089 -0.00000 0.00000 -0.00000 -0.00000 -0.01089 D49 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D50 2.07147 0.00000 0.00000 -0.00000 -0.00000 2.07147 D51 -1.05710 0.00000 0.00000 -0.00000 -0.00000 -1.05710 D52 -2.10969 -0.00000 0.00000 -0.00000 -0.00000 -2.10969 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00833 -0.00000 0.00000 0.00000 0.00000 1.00833 D55 3.10322 -0.00000 0.00000 0.00000 0.00000 3.10322 D56 -1.09004 -0.00000 0.00000 0.00000 0.00000 -1.09004 D57 -1.13137 0.00000 0.00000 0.00000 0.00000 -1.13136 D58 0.96352 0.00000 0.00000 0.00000 0.00000 0.96352 D59 3.05346 0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08729 -0.00000 0.00000 0.00000 0.00000 3.08729 D61 -1.10101 0.00000 0.00000 0.00000 0.00000 -1.10100 D62 0.98893 -0.00000 0.00000 0.00000 0.00000 0.98893 D63 2.36269 -0.00000 0.00000 -0.00001 -0.00001 2.36268 D64 -0.80738 -0.00000 0.00000 -0.00001 -0.00001 -0.80739 D65 -1.76930 -0.00000 0.00000 -0.00001 -0.00001 -1.76931 D66 1.34382 -0.00000 0.00000 -0.00001 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0.00000 3.13969 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11695 0.00000 0.00000 0.00000 0.00000 -3.11695 D88 0.01525 0.00000 0.00000 0.00000 0.00000 0.01525 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D94 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D95 -0.00368 0.00000 0.00000 -0.00000 -0.00000 -0.00368 D96 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13291 0.00000 0.00000 -0.00000 -0.00000 -3.13291 D99 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D100 0.00489 0.00000 0.00000 -0.00000 -0.00000 0.00489 D101 -3.12897 0.00000 0.00000 -0.00000 -0.00000 -3.12897 D102 0.01324 0.00000 0.00000 -0.00000 -0.00000 0.01324 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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=-1.448854D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965472 7.979387 6.699118 2 9 0 -1.993586 10.817060 2.790059 3 9 0 2.391078 9.345643 -0.041700 4 8 0 1.083795 8.428310 4.480285 5 7 0 1.110956 11.214348 5.090828 6 7 0 2.125218 10.941050 5.939609 7 7 0 2.681781 12.650525 4.565854 8 7 0 -0.489284 7.380110 6.492278 9 7 0 3.766234 4.199928 11.972470 10 6 0 3.039715 11.827070 5.584908 11 6 0 1.460314 12.231182 4.281564 12 6 0 -0.109731 10.439017 5.114066 13 6 0 -0.053226 9.196319 4.182439 14 6 0 -1.352499 8.344420 4.379584 15 6 0 -1.369607 7.119276 3.455853 16 6 0 -1.475248 7.895612 5.810158 17 6 0 -2.183637 7.277653 8.054228 18 6 0 -0.864003 7.030442 7.772138 19 6 0 2.981162 4.681985 11.262305 20 6 0 0.123672 6.433771 8.681940 21 6 0 -0.110543 6.363050 10.063674 22 6 0 0.820054 5.787222 10.912890 23 6 0 2.016352 5.273843 10.389999 24 6 0 2.265938 5.345797 9.012364 25 6 0 1.325527 5.921031 8.171988 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188208 9.284995 1.974455 28 6 0 1.302798 9.709724 0.659452 29 6 0 0.338854 10.493382 0.044094 30 6 0 -0.779689 10.860659 0.785681 31 6 0 -0.892153 10.436134 2.099933 32 1 0 3.997091 11.884009 6.085694 33 1 0 0.802715 12.631582 3.522668 34 1 0 0.898809 7.980883 5.329979 35 1 0 -2.210900 8.979282 4.143886 36 1 0 -2.733832 7.069996 8.960796 37 1 0 -1.020630 6.776481 10.485653 38 1 0 0.630886 5.739986 11.979863 39 1 0 3.190909 4.948772 8.607955 40 1 0 1.514037 5.969878 7.105429 41 1 0 1.960921 8.672306 2.421530 42 1 0 0.461933 10.806428 -0.986570 43 1 0 -1.566283 11.471868 0.357106 44 1 0 -0.941651 11.087917 4.835976 45 1 0 -0.251920 10.115138 6.146431 46 1 0 -0.489823 6.497031 3.635494 47 1 0 -2.264913 6.519241 3.637492 48 1 0 -1.371363 7.427249 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927240 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795710 0.000000 5 N 5.446910 3.884527 5.610135 2.852281 0.000000 6 N 5.938301 5.186481 6.196133 3.086754 1.350499 7 N 7.632942 5.326734 5.677703 4.515304 2.192189 8 N 2.556056 5.270861 7.406259 2.760692 4.384770 9 N 9.349247 12.699552 13.141907 9.011522 10.178879 10 C 7.218615 5.845119 6.183601 4.073988 2.083184 11 C 6.596204 4.019173 5.280461 3.826629 1.345701 12 C 4.088694 3.015433 5.833647 2.422628 1.446290 13 C 4.036802 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715554 3.808706 5.597530 2.963480 5.059244 16 C 1.737249 4.233737 7.162075 2.932752 4.268477 17 C 1.714649 6.346259 9.526209 4.977268 5.927365 18 C 2.543235 6.358896 8.775636 4.072377 5.347426 19 C 8.188894 11.583014 12.242485 7.976888 9.179137 20 C 3.982879 7.642661 9.472171 4.749098 6.060093 21 C 4.699298 8.734388 10.829245 6.071736 7.053818 22 C 6.073852 9.959730 11.624695 6.958687 7.964592 23 C 6.764699 10.225750 11.204478 6.763509 8.011901 24 C 6.297186 9.316402 9.899016 5.607058 7.152085 25 C 4.981851 7.997047 8.962591 4.469178 6.128523 26 C 5.267917 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595378 4.078214 1.344813 4.035932 4.683780 29 C 7.843984 3.617370 2.352932 4.949671 5.156109 30 C 6.931674 2.343710 3.610207 4.799895 4.715286 31 C 5.611305 1.354449 4.068829 3.688062 3.682868 32 H 8.006225 6.920101 6.824041 4.796507 3.125377 33 H 6.777314 3.412991 5.101471 4.320131 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249230 35 H 2.845765 2.292924 6.231497 3.357343 4.114237 36 H 2.448640 7.257166 10.606046 6.041050 6.850891 37 H 4.423487 8.746147 11.360700 6.574313 7.303592 38 H 6.770154 10.822062 12.673477 7.979717 8.812372 39 H 7.122451 9.755189 9.735951 5.795238 7.480230 40 H 4.926379 7.377059 7.952763 3.622206 5.632544 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994052 6.125553 43 H 7.374027 2.555508 4.510054 5.769469 5.444451 44 H 4.150916 2.316400 6.159085 3.361913 2.072228 45 H 3.497178 3.845949 6.772778 2.721317 2.044502 46 H 4.208563 4.651743 5.471375 2.630549 5.189756 47 H 3.463577 4.388965 6.572919 3.945718 5.962609 48 H 4.611339 3.467618 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452118 6.445466 0.000000 9 N 9.194078 11.289224 7.632528 0.000000 10 C 1.321798 1.358184 5.749139 9.975072 0.000000 11 C 2.203554 1.322365 5.676362 11.356423 2.087228 12 C 2.434862 3.603310 3.376454 10.049230 3.473816 13 C 3.298083 4.422534 2.970542 10.011832 4.295818 14 C 4.612015 5.903614 2.477602 10.051375 5.733516 15 C 5.743588 6.945543 3.172204 10.364951 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038073 8.044178 2.306734 7.760540 7.353785 18 C 5.252282 7.378223 1.378668 6.862484 6.559774 19 C 8.260728 10.412958 6.486681 1.163207 9.126253 20 C 5.642883 7.882519 2.462903 5.393134 6.868958 21 C 6.554740 8.806556 3.732656 4.832391 7.735566 22 C 7.280036 9.531831 4.877855 3.510297 8.354283 23 C 7.206599 9.422255 5.089872 2.592218 8.190296 24 C 6.385021 8.561742 4.252118 3.510859 7.372455 25 C 5.551902 7.754335 2.871214 4.833520 6.671785 26 C 4.023904 4.382673 4.427092 11.345555 4.659748 27 C 4.398062 4.502544 5.182016 11.509319 4.788068 28 C 5.483849 5.080343 6.531503 12.822276 5.635615 29 C 6.176455 5.530723 7.208145 13.915482 6.306663 30 C 5.916749 5.429098 6.690576 13.790395 6.209217 31 C 4.909437 4.874146 5.366030 12.572104 5.435011 32 H 2.101052 2.151162 6.370084 9.682589 1.081941 33 H 3.232416 2.149299 6.169749 12.299365 3.147101 34 H 3.261643 5.056523 1.907529 8.163359 4.409265 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908184 8.932339 3.350784 7.717404 8.207328 37 H 6.921453 9.124486 4.073541 5.635896 8.124786 38 H 8.109794 10.340659 5.835955 3.493170 9.151530 39 H 6.645538 8.712909 4.891964 3.494528 7.514829 40 H 5.142492 7.241830 2.525470 5.647407 6.240702 41 H 4.189400 4.576460 4.923847 10.699615 4.596008 42 H 7.124366 6.257622 8.281162 14.916466 7.132391 43 H 6.713664 6.094985 7.452701 14.704882 6.976482 44 H 3.262708 3.955246 4.086050 10.978986 4.118073 45 H 2.525013 4.187244 2.767007 9.223773 3.752450 46 H 5.647716 6.984993 2.990158 9.638251 6.683350 47 H 6.642694 7.932483 3.470412 10.546364 7.752713 48 H 6.086790 6.954804 4.179246 11.326963 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901003 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969526 2.522589 1.504339 2.481252 17 C 7.214488 4.789557 4.817747 3.915583 4.672556 18 C 6.680888 4.387785 4.270167 3.670775 4.346705 19 C 10.393945 8.972060 8.928114 8.919971 9.263383 20 C 7.399993 5.369003 5.282847 4.933551 5.478301 21 C 8.386618 6.411873 6.528370 6.146312 6.769077 22 C 9.268713 7.491999 7.594968 7.344613 7.885200 23 C 9.275060 7.683406 7.629075 7.543387 7.934275 24 C 8.392737 6.839694 6.597971 6.599051 6.872935 25 C 7.414282 5.641192 5.342750 5.237075 5.562505 26 C 3.319163 2.518453 1.525002 2.538019 2.997949 27 C 3.751908 3.587975 2.534604 3.622778 3.664328 28 C 4.416136 4.729767 3.809702 4.770120 4.655323 29 C 4.715271 5.090069 4.354538 5.125933 5.093479 30 C 4.372316 4.400176 3.851719 4.424445 4.634196 31 C 3.676386 3.114031 2.564716 3.127938 3.614973 32 H 3.132195 4.460723 5.220261 6.637591 7.643310 33 H 1.081055 2.858750 3.601245 4.874322 5.925282 34 H 4.413559 2.665744 1.923670 2.470586 3.066012 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131662 5.747481 5.877040 4.951741 5.671679 37 H 8.625518 6.564895 6.820703 6.312895 7.046799 38 H 10.103830 8.352758 8.556522 8.275333 8.863586 39 H 8.645584 7.296867 6.939111 7.074751 7.214815 40 H 6.868844 5.155128 4.627105 4.613643 4.791234 41 H 4.046719 3.828658 2.726203 3.862673 3.817610 42 H 5.547966 6.138368 5.438428 6.176509 6.056795 43 H 5.013803 5.081043 4.701132 5.099703 5.346586 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178950 46 H 6.091053 4.227280 2.788534 2.170420 1.092464 47 H 6.849702 4.710597 3.515007 2.171285 1.092981 48 H 5.882897 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722665 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327709 5.206822 4.270279 1.429010 2.800917 24 C 5.545463 4.944574 3.764667 2.452433 2.425319 25 C 4.161917 3.764110 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756190 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519817 7.365668 28 C 6.126852 8.529533 7.903410 11.853926 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546681 30 C 5.875430 8.224402 7.967952 12.731051 9.097489 31 C 4.534315 6.862766 6.616150 11.491816 7.770046 32 H 6.777147 7.955818 7.073291 8.927405 7.172793 33 H 5.731592 7.623510 7.225561 11.306799 8.092716 34 H 2.423632 4.173433 3.158320 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829015 2.741457 2.729870 4.583061 2.163391 38 H 6.866425 5.069179 4.648109 2.675454 3.408064 39 H 6.187452 5.883540 4.634031 2.675956 3.408612 40 H 3.784443 4.035256 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753094 6.897772 42 H 7.643366 10.059192 9.629702 13.924448 10.616715 43 H 6.521785 8.787392 8.671919 13.627367 9.876297 44 H 3.380025 5.139824 5.009011 9.885451 6.130859 45 H 2.556542 3.927154 3.540187 8.132904 4.485793 46 H 2.766994 4.796206 4.187644 8.573819 5.083994 47 H 2.690436 4.482115 4.395358 9.435814 5.582033 48 H 3.436360 5.706861 5.403216 10.241552 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036472 9.077448 9.031274 7.922570 6.712395 27 C 8.698274 9.605497 9.359303 8.137011 7.052980 28 C 10.081525 10.988725 10.717731 9.473260 8.413852 29 C 10.846823 11.853701 11.708772 10.518610 9.377770 30 C 10.332347 11.439376 11.457456 10.361847 9.131779 31 C 8.978980 10.110007 10.189889 9.146954 7.885056 32 H 7.948457 8.400369 8.132937 7.369566 6.859080 33 H 9.105674 10.072783 10.137529 9.239072 8.180526 34 H 5.103336 5.998937 5.846432 4.729977 3.535830 35 H 6.804415 8.074364 8.403206 7.546282 6.171290 36 H 2.932193 4.252798 5.275703 5.288972 4.291938 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247787 9.040381 8.663090 7.389032 6.406325 42 H 11.923893 12.919669 12.745668 11.534800 10.415953 43 H 11.065110 12.224336 12.325167 11.275113 10.012330 44 H 7.095346 8.254082 8.567405 7.791200 6.554829 45 H 5.426135 6.526800 6.825765 6.107356 4.917494 46 H 6.440753 7.428331 7.307561 6.150634 4.920066 47 H 6.779492 7.936264 8.091761 7.127049 5.814702 48 H 7.831981 8.935015 8.935035 7.822230 6.540014 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627972 5.616670 6.436678 7.198435 7.207982 33 H 3.174171 3.707453 4.121328 4.109445 3.623709 34 H 3.195862 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002090 5.059845 4.106761 36 H 7.302188 8.312496 9.600775 10.033372 9.220646 37 H 8.340745 9.143965 10.514584 11.166454 10.527489 38 H 10.055767 10.629482 12.015074 12.850784 12.390348 39 H 8.144748 8.174165 9.455704 10.593236 10.578470 40 H 5.893508 6.117439 7.455313 8.467915 8.313852 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995528 4.059898 45 H 3.463033 4.490934 5.717381 6.142524 5.438013 46 H 3.324186 3.653434 4.731989 5.436514 5.219838 47 H 4.007345 4.726429 5.637062 5.957005 5.402465 48 H 2.666408 3.192195 3.926364 4.232194 3.842984 31 32 33 34 35 31 C 0.000000 32 H 6.472043 0.000000 33 H 3.117170 4.163172 0.000000 34 H 4.434974 5.040322 4.990452 0.000000 35 H 2.835357 7.123707 4.775676 3.474753 0.000000 36 H 7.860923 8.760494 8.544686 5.216189 5.207827 37 H 9.150402 8.403809 9.278468 5.631678 6.818144 38 H 11.044748 9.155412 10.910902 7.022418 8.942669 39 H 9.441233 7.423560 9.517836 5.019218 8.084087 40 H 7.126863 6.494794 7.597398 2.752248 5.630489 41 H 3.369651 5.280825 4.269639 3.172574 4.523808 42 H 3.390748 7.979689 4.876530 6.933496 6.066636 43 H 2.136503 7.996106 4.120421 6.556915 4.579107 44 H 2.813041 5.156232 2.674041 3.644858 2.556624 45 H 4.109389 4.602900 3.785351 2.558478 3.022905 46 H 4.246922 7.426669 6.270255 2.646015 3.063027 47 H 4.426128 8.601576 6.839901 3.874280 2.512201 48 H 3.062286 7.887488 5.749383 3.741839 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312228 0.000000 38 H 4.712221 2.456521 0.000000 39 H 6.302908 4.960175 4.306913 0.000000 40 H 4.764141 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804197 10.086091 7.324577 5.426023 42 H 11.096123 12.249505 13.922133 11.567816 9.485757 43 H 9.734636 11.177293 13.144220 11.543751 9.235807 44 H 6.030734 7.107290 9.061367 8.306322 6.113521 45 H 4.832539 5.528688 7.345082 6.678586 4.606675 46 H 5.807126 6.876375 8.453260 6.377325 4.041509 47 H 5.372223 6.965035 8.864990 7.545718 5.158376 48 H 6.703006 8.111958 9.924058 8.087238 5.702671 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995943 4.538487 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494521 6.390636 6.054387 4.766712 4.410453 47 H 4.896113 6.870052 5.981433 4.905119 4.824664 48 H 3.557314 5.128276 4.538817 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693164876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.11D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1852. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2625 2506. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000042 0.000000709 0.000000335 2 9 0.000000358 0.000001083 0.000000667 3 9 -0.000000417 0.000000340 -0.000000118 4 8 -0.000000116 -0.000000072 -0.000000018 5 7 0.000000672 -0.000000215 0.000000524 6 7 0.000000662 -0.000000566 0.000000066 7 7 0.000001215 -0.000000512 0.000000542 8 7 -0.000000110 0.000000041 -0.000000085 9 7 -0.000000389 -0.000002062 -0.000001123 10 6 0.000000951 -0.000000674 0.000000182 11 6 0.000000823 -0.000000234 0.000000385 12 6 0.000000519 0.000000280 0.000000381 13 6 -0.000000013 0.000000285 0.000000167 14 6 -0.000000165 0.000000655 0.000000161 15 6 -0.000000677 0.000000826 -0.000000044 16 6 -0.000000235 0.000000467 0.000000163 17 6 -0.000000042 0.000000265 0.000000086 18 6 -0.000000137 -0.000000050 -0.000000125 19 6 -0.000000404 -0.000001690 -0.000000990 20 6 -0.000000184 -0.000000482 -0.000000372 21 6 -0.000000067 -0.000000656 -0.000000280 22 6 -0.000000164 -0.000001034 -0.000000489 23 6 -0.000000234 -0.000001334 -0.000000754 24 6 -0.000000427 -0.000001135 -0.000000764 25 6 -0.000000417 -0.000000694 -0.000000586 26 6 -0.000000036 0.000000546 0.000000162 27 6 -0.000000213 0.000000341 0.000000034 28 6 -0.000000270 0.000000557 0.000000059 29 6 -0.000000105 0.000000894 0.000000332 30 6 0.000000071 0.000001093 0.000000568 31 6 0.000000104 0.000000909 0.000000461 32 1 0.000001005 -0.000001137 0.000000129 33 1 0.000000882 0.000000225 0.000000590 34 1 -0.000000171 -0.000000111 -0.000000187 35 1 -0.000000015 0.000000934 0.000000387 36 1 -0.000000005 0.000000280 0.000000113 37 1 0.000000133 -0.000000491 -0.000000126 38 1 0.000000004 -0.000001182 -0.000000496 39 1 -0.000000608 -0.000001317 -0.000000959 40 1 -0.000000497 -0.000000609 -0.000000549 41 1 -0.000000342 0.000000061 -0.000000171 42 1 -0.000000148 0.000001054 0.000000358 43 1 0.000000206 0.000001391 0.000000719 44 1 0.000000645 0.000000448 0.000000616 45 1 0.000000532 0.000000032 0.000000299 46 1 -0.000000774 0.000000532 -0.000000234 47 1 -0.000000767 0.000001034 -0.000000027 48 1 -0.000000677 0.000000976 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000605 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 0.000000030 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= 5.00D-12 DEPred=-1.45D-11 R=-3.45D-01 Trust test=-3.45D-01 RLast= 8.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.48827679D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235425D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85603 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 -0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14387 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15706 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 -0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 0.00000 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D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-6.253479D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979384 6.699118 2 9 0 -1.993587 10.817064 2.790059 3 9 0 2.391070 9.345637 -0.041705 4 8 0 1.083792 8.428312 4.480284 5 7 0 1.110961 11.214343 5.090830 6 7 0 2.125213 10.941046 5.939624 7 7 0 2.681805 12.650500 4.565856 8 7 0 -0.489285 7.380115 6.492279 9 7 0 3.766242 4.199944 11.972471 10 6 0 3.039721 11.827054 5.584923 11 6 0 1.460338 12.231164 4.281557 12 6 0 -0.109731 10.439020 5.114063 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352503 8.344424 4.379586 15 6 0 -1.369615 7.119280 3.455854 16 6 0 -1.475251 7.895616 5.810159 17 6 0 -2.183640 7.277648 8.054227 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981169 4.681998 11.262305 20 6 0 0.123672 6.433773 8.681939 21 6 0 -0.110555 6.363026 10.063670 22 6 0 0.820044 5.787201 10.912887 23 6 0 2.016357 5.273851 10.389999 24 6 0 2.265954 5.345830 9.012368 25 6 0 1.325540 5.921061 8.171991 26 6 0 0.071670 9.646019 2.730610 27 6 0 1.188202 9.284993 1.974452 28 6 0 1.302791 9.709721 0.659448 29 6 0 0.338847 10.493380 0.044091 30 6 0 -0.779694 10.860660 0.785679 31 6 0 -0.892157 10.436135 2.099932 32 1 0 3.997092 11.883991 6.085719 33 1 0 0.802750 12.631561 3.522649 34 1 0 0.898806 7.980887 5.329979 35 1 0 -2.210903 8.979288 4.143889 36 1 0 -2.733836 7.069989 8.960794 37 1 0 -1.020654 6.776433 10.485648 38 1 0 0.630867 5.739946 11.979857 39 1 0 3.190935 4.948828 8.607961 40 1 0 1.514061 5.969928 7.105435 41 1 0 1.960915 8.672302 2.421526 42 1 0 0.461926 10.806426 -0.986574 43 1 0 -1.566287 11.471870 0.357105 44 1 0 -0.941646 11.087925 4.835970 45 1 0 -0.251925 10.115143 6.146428 46 1 0 -0.489832 6.497034 3.635492 47 1 0 -2.264921 6.519246 3.637495 48 1 0 -1.371373 7.427253 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927244 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639108 4.246559 4.795711 0.000000 5 N 5.446915 3.884533 5.610139 2.852276 0.000000 6 N 5.938297 5.186487 6.196153 3.086756 1.350499 7 N 7.632948 5.326747 5.677700 4.515290 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384764 9 N 9.349247 12.699551 13.141906 9.011520 10.178865 10 C 7.218613 5.845130 6.183618 4.073983 2.083184 11 C 6.596215 4.019184 5.280448 3.826613 1.345701 12 C 4.088702 3.015432 5.833647 2.422627 1.446290 13 C 4.036804 2.886263 4.882651 1.404054 2.500585 14 C 2.848712 3.008576 5.879164 2.439818 3.848501 15 C 3.715549 3.808704 5.597529 2.963482 5.059244 16 C 1.737249 4.233738 7.162075 2.932752 4.268475 17 C 1.714648 6.346262 9.526209 4.977269 5.927367 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242484 7.976887 9.179124 20 C 3.982879 7.642662 9.472171 4.749097 6.060087 21 C 4.699297 8.734396 10.829252 6.071744 7.053830 22 C 6.073851 9.959737 11.624701 6.958693 7.964599 23 C 6.764699 10.225749 11.204477 6.763508 8.011890 24 C 6.297188 9.316395 9.899007 5.607048 7.152056 25 C 4.981853 7.997040 8.962582 4.469167 6.128494 26 C 5.267919 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595379 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156115 30 C 6.931677 2.343710 3.610208 4.799896 4.715293 31 C 5.611308 1.354449 4.068829 3.688062 3.682874 32 H 8.006219 6.920111 6.824066 4.796504 3.125377 33 H 6.777332 3.413003 5.101439 4.320110 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249222 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257169 10.606046 6.041051 6.850895 37 H 4.423486 8.746164 11.360714 6.574328 7.303621 38 H 6.770152 10.822074 12.673488 7.979728 8.812390 39 H 7.122453 9.755176 9.735936 5.795220 7.480186 40 H 4.926383 7.377045 7.952746 3.622182 5.632496 41 H 6.561040 4.513746 2.589579 2.251080 3.782800 42 H 8.877449 4.504732 2.597744 5.994053 6.125559 43 H 7.374030 2.555509 4.510054 5.769469 5.444459 44 H 4.150931 2.316398 6.159081 3.361913 2.072229 45 H 3.497183 3.845945 6.772780 2.721318 2.044502 46 H 4.208559 4.651741 5.471372 2.630551 5.189754 47 H 3.463569 4.388964 6.572918 3.945719 5.962608 48 H 4.611334 3.467615 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452106 6.445454 0.000000 9 N 9.194056 11.289191 7.632529 0.000000 10 C 1.321798 1.358184 5.749126 9.975039 0.000000 11 C 2.203554 1.322366 5.676354 11.356401 2.087228 12 C 2.434862 3.603310 3.376454 10.049228 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295819 14 C 4.612014 5.903611 2.477602 10.051376 5.733514 15 C 5.743590 6.945538 3.172207 10.364956 6.792519 16 C 4.717493 6.437261 1.305051 8.894117 5.990986 17 C 6.038066 8.044179 2.306733 7.760541 7.353778 18 C 5.252271 7.378215 1.378668 6.862484 6.559761 19 C 8.260707 10.412928 6.486681 1.163207 9.126222 20 C 5.642869 7.882505 2.462903 5.393135 6.868940 21 C 6.554745 8.806563 3.732658 4.832391 7.735568 22 C 7.280036 9.531832 4.877857 3.510297 8.354279 23 C 7.206579 9.422230 5.089873 2.592217 8.190269 24 C 6.384982 8.561693 4.252117 3.510859 7.372405 25 C 5.551863 7.754290 2.871212 4.833520 6.671738 26 C 4.023916 4.382675 4.427092 11.345553 4.659758 27 C 4.398078 4.502540 5.182016 11.509318 4.788079 28 C 5.483867 5.080344 6.531502 12.822274 5.635631 29 C 6.176473 5.530731 7.208145 13.915481 6.306681 30 C 5.916763 5.429110 6.690576 13.790394 6.209234 31 C 4.909448 4.874156 5.366030 12.572103 5.435023 32 H 2.101052 2.151162 6.370068 9.682547 1.081941 33 H 3.232416 2.149299 6.169744 12.299347 3.147101 34 H 3.261638 5.056507 1.907528 8.163358 4.409254 35 H 5.086753 6.131431 3.322087 10.947835 6.144542 36 H 6.908176 8.932343 3.350784 7.717407 8.207322 37 H 6.921474 9.124516 4.073546 5.635895 8.124809 38 H 8.109805 10.340673 5.835958 3.493170 9.151538 39 H 6.645484 8.712840 4.891961 3.494528 7.514760 40 H 5.142435 7.241763 2.525466 5.647407 6.240635 41 H 4.189416 4.576450 4.923846 10.699614 4.596016 42 H 7.124385 6.257632 8.281162 14.916465 7.132410 43 H 6.713677 6.095001 7.452702 14.704880 6.976500 44 H 3.262705 3.955250 4.086055 10.978986 4.118073 45 H 2.525008 4.187244 2.767007 9.223775 3.752447 46 H 5.647718 6.984984 2.990161 9.638257 6.683348 47 H 6.642694 7.932479 3.470414 10.546370 7.752711 48 H 6.086796 6.954802 4.179249 11.326968 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214494 4.789565 4.817749 3.915583 4.672553 18 C 6.680886 4.387789 4.270168 3.670776 4.346705 19 C 10.393925 8.972059 8.928114 8.919972 9.263388 20 C 7.399985 5.369006 5.282848 4.933551 5.478302 21 C 8.386631 6.411890 6.528380 6.146315 6.769076 22 C 9.268720 7.492012 7.594975 7.344615 7.885200 23 C 9.275043 7.683405 7.629074 7.543388 7.934279 24 C 8.392700 6.839681 6.597963 6.599050 6.872942 25 C 7.414246 5.641177 5.342740 5.237074 5.562512 26 C 3.319158 2.518453 1.525002 2.538018 2.997948 27 C 3.751895 3.587976 2.534604 3.622778 3.664327 28 C 4.416127 4.729767 3.809702 4.770120 4.655322 29 C 4.715268 5.090069 4.354538 5.125933 5.093478 30 C 4.372320 4.400175 3.851719 4.424445 4.634195 31 C 3.676390 3.114030 2.564716 3.127938 3.614971 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601235 4.874321 5.925274 34 H 4.413544 2.665743 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131671 5.747489 5.877042 4.951741 5.671675 37 H 8.625552 6.564925 6.820720 6.312900 7.046795 38 H 10.103849 8.352778 8.556534 8.275336 8.863584 39 H 8.645528 7.296843 6.939097 7.074748 7.214825 40 H 6.868788 5.155099 4.627086 4.613640 4.791246 41 H 4.046702 3.828658 2.726203 3.862672 3.817609 42 H 5.547964 6.138367 5.438428 6.176509 6.056793 43 H 5.013812 5.081042 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732846 4.178948 46 H 6.091043 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028544 2.502848 3.717706 1.403228 22 C 5.979266 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764113 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992561 8.553450 12.907454 9.546682 30 C 5.875431 8.224404 7.967954 12.731050 9.097490 31 C 4.534316 6.862769 6.616151 11.491816 7.770047 32 H 6.777138 7.955806 7.073274 8.927365 7.172769 33 H 5.731594 7.623523 7.225563 11.306783 8.092713 34 H 2.423631 4.173433 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741452 2.729871 4.583060 2.163391 38 H 6.866427 5.069176 4.648109 2.675454 3.408065 39 H 6.187451 5.883544 4.634032 2.675956 3.408612 40 H 3.784441 4.035261 2.687820 4.592466 2.152603 41 H 4.888078 7.130899 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616716 43 H 6.521786 8.787395 8.671921 13.627367 9.876298 44 H 3.380032 5.139838 5.009020 9.885452 6.130866 45 H 2.556541 3.927161 3.540191 8.132906 4.485797 46 H 2.766994 4.796203 4.187645 8.573825 5.083996 47 H 2.690435 4.482109 4.395357 9.435819 5.582034 48 H 3.436360 5.706858 5.403216 10.241556 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036480 9.077455 9.031273 7.922561 6.712386 27 C 8.698282 9.605504 9.359302 8.137003 7.052971 28 C 10.081533 10.988731 10.717731 9.473251 8.413844 29 C 10.846831 11.853708 11.708772 10.518602 9.377762 30 C 10.332355 11.439382 11.457456 10.361839 9.131771 31 C 8.978989 10.110014 10.189889 9.146946 7.885048 32 H 7.948453 8.400358 8.132901 7.369508 6.859027 33 H 9.105691 10.072794 10.137516 9.239039 8.180495 34 H 5.103343 5.998943 5.846432 4.729968 3.535819 35 H 6.804417 8.074366 8.403206 7.546280 6.171288 36 H 2.932190 4.252796 5.275705 5.288977 4.291944 37 H 1.085012 2.132905 3.389740 3.875431 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247794 9.040387 8.663089 7.389023 6.406316 42 H 11.923901 12.919675 12.745668 11.534793 10.415946 43 H 11.065119 12.224343 12.325167 11.275106 10.012322 44 H 7.095367 8.254098 8.567408 7.791190 6.554819 45 H 5.426154 6.526816 6.825767 6.107345 4.917481 46 H 6.440751 7.428331 7.307566 6.150643 4.920076 47 H 6.779486 7.936260 8.091765 7.127060 5.814714 48 H 7.831981 8.935016 8.935039 7.822236 6.540021 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627984 5.616687 6.436701 7.198459 7.208003 33 H 3.174156 3.707426 4.121300 4.109427 3.623703 34 H 3.195863 3.611649 4.996593 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302190 8.312497 9.600776 10.033373 9.220648 37 H 8.340761 9.143980 10.514598 11.166469 10.527505 38 H 10.055778 10.629493 12.015085 12.850795 12.390360 39 H 8.144733 8.174149 9.455689 10.593221 10.578457 40 H 5.893490 6.117420 7.455296 8.467900 8.313837 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996887 4.937640 4.995524 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324184 3.653432 4.731986 5.436511 5.219835 47 H 4.007344 4.726428 5.637062 5.957004 5.402465 48 H 2.666407 3.192195 3.926363 4.232193 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472058 0.000000 33 H 3.117166 4.163172 0.000000 34 H 4.434974 5.040312 4.990435 0.000000 35 H 2.835358 7.123706 4.775682 3.474752 0.000000 36 H 7.860925 8.760483 8.544703 5.216190 5.207826 37 H 9.150418 8.403826 9.278506 5.631691 6.818150 38 H 11.044759 9.155415 10.910925 7.022427 8.942672 39 H 9.441219 7.423481 9.517784 5.019203 8.084083 40 H 7.126847 6.494721 7.597347 2.752224 5.630485 41 H 3.369651 5.280840 4.269607 3.172575 4.523808 42 H 3.390748 7.979716 4.876512 6.933497 6.066637 43 H 2.136503 7.996127 4.120423 6.556915 4.579108 44 H 2.813038 5.156231 2.674050 3.644859 2.556627 45 H 4.109387 4.602896 3.785355 2.558479 3.022900 46 H 4.246919 7.426668 6.270241 2.646019 3.063027 47 H 4.426127 8.601575 6.839897 3.874282 2.512202 48 H 3.062285 7.887494 5.749373 3.741843 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312217 0.000000 38 H 4.712216 2.456520 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764149 4.301287 4.959124 2.472274 0.000000 41 H 8.207930 8.804211 10.086101 7.324561 5.426003 42 H 11.096124 12.249520 13.922144 11.567802 9.485742 43 H 9.734639 11.177308 13.144231 11.543738 9.235793 44 H 6.030748 7.107324 9.061391 8.306302 6.113499 45 H 4.832546 5.528721 7.345105 6.678565 4.606648 46 H 5.807122 6.876370 8.453258 6.377338 4.041525 47 H 5.372216 6.965023 8.864982 7.545735 5.158397 48 H 6.703002 8.111955 9.924057 8.087247 5.702681 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995938 4.538483 0.000000 45 H 4.566546 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390633 6.054385 4.766714 4.410454 47 H 4.896113 6.870052 5.981432 4.905123 4.824662 48 H 3.557315 5.128274 4.538815 4.413942 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695192256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000013 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3137 1508. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000016 0.000000714 0.000000307 2 9 0.000000287 0.000001106 0.000000662 3 9 -0.000000452 0.000000355 -0.000000107 4 8 -0.000000152 -0.000000024 -0.000000179 5 7 0.000000694 -0.000000149 0.000000268 6 7 0.000000784 -0.000000627 0.000000287 7 7 0.000000964 -0.000000565 0.000000418 8 7 -0.000000215 0.000000055 -0.000000094 9 7 -0.000000470 -0.000002021 -0.000001191 10 6 0.000000945 -0.000000735 0.000000148 11 6 0.000000944 0.000000007 0.000000520 12 6 0.000000472 0.000000132 0.000000363 13 6 0.000000049 0.000000335 0.000000161 14 6 -0.000000195 0.000000637 0.000000182 15 6 -0.000000616 0.000000809 -0.000000016 16 6 -0.000000107 0.000000444 0.000000076 17 6 -0.000000017 0.000000279 0.000000087 18 6 -0.000000146 -0.000000067 -0.000000054 19 6 -0.000000124 -0.000001860 -0.000000753 20 6 -0.000000187 -0.000000484 -0.000000290 21 6 -0.000000045 -0.000000619 -0.000000388 22 6 -0.000000204 -0.000000989 -0.000000489 23 6 -0.000000420 -0.000001237 -0.000000809 24 6 -0.000000458 -0.000001128 -0.000000930 25 6 -0.000000444 -0.000000731 -0.000000551 26 6 0.000000003 0.000000523 0.000000256 27 6 -0.000000203 0.000000347 0.000000017 28 6 -0.000000249 0.000000530 0.000000092 29 6 -0.000000108 0.000000913 0.000000337 30 6 0.000000096 0.000001094 0.000000505 31 6 0.000000125 0.000000917 0.000000470 32 1 0.000001007 -0.000001138 0.000000115 33 1 0.000000914 0.000000180 0.000000663 34 1 -0.000000167 -0.000000156 -0.000000139 35 1 -0.000000043 0.000000929 0.000000388 36 1 0.000000040 0.000000264 0.000000130 37 1 0.000000141 -0.000000446 -0.000000126 38 1 0.000000043 -0.000001171 -0.000000475 39 1 -0.000000598 -0.000001363 -0.000000936 40 1 -0.000000521 -0.000000622 -0.000000574 41 1 -0.000000319 0.000000050 -0.000000168 42 1 -0.000000146 0.000001042 0.000000375 43 1 0.000000200 0.000001384 0.000000730 44 1 0.000000641 0.000000463 0.000000572 45 1 0.000000526 0.000000058 0.000000372 46 1 -0.000000791 0.000000537 -0.000000243 47 1 -0.000000786 0.000001031 -0.000000018 48 1 -0.000000676 0.000000997 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002021 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000040 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= 5.91D-12 DEPred=-6.25D-12 R=-9.45D-01 Trust test=-9.45D-01 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-3.17896035D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235419D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85603 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 0.000162 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.365295D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979388 6.699117 2 9 0 -1.993586 10.817058 2.790058 3 9 0 2.391082 9.345649 -0.041698 4 8 0 1.083796 8.428310 4.480285 5 7 0 1.110952 11.214349 5.090829 6 7 0 2.125217 10.941049 5.939607 7 7 0 2.681773 12.650531 4.565859 8 7 0 -0.489283 7.380107 6.492276 9 7 0 3.766233 4.199926 11.972470 10 6 0 3.039712 11.827073 5.584908 11 6 0 1.460307 12.231187 4.281569 12 6 0 -0.109733 10.439015 5.114067 13 6 0 -0.053226 9.196318 4.182439 14 6 0 -1.352498 8.344417 4.379583 15 6 0 -1.369604 7.119273 3.455851 16 6 0 -1.475248 7.895610 5.810156 17 6 0 -2.183636 7.277655 8.054228 18 6 0 -0.864002 7.030441 7.772137 19 6 0 2.981162 4.681983 11.262305 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110536 6.363065 10.063675 22 6 0 0.820061 5.787237 10.912892 23 6 0 2.016352 5.273841 10.389999 24 6 0 2.265930 5.345780 9.012361 25 6 0 1.325520 5.921015 8.171985 26 6 0 0.071675 9.646019 2.730613 27 6 0 1.188210 9.284997 1.974456 28 6 0 1.302801 9.709728 0.659453 29 6 0 0.338856 10.493384 0.044095 30 6 0 -0.779688 10.860660 0.785681 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997088 11.884012 6.085692 33 1 0 0.802705 12.631589 3.522676 34 1 0 0.898810 7.980882 5.329979 35 1 0 -2.210899 8.979278 4.143883 36 1 0 -2.733830 7.069999 8.960797 37 1 0 -1.020617 6.776509 10.485655 38 1 0 0.630899 5.740013 11.979866 39 1 0 3.190895 4.948743 8.607951 40 1 0 1.514024 5.969851 7.105424 41 1 0 1.960924 8.672309 2.421531 42 1 0 0.461936 10.806432 -0.986569 43 1 0 -1.566283 11.471868 0.357106 44 1 0 -0.941654 11.087914 4.835977 45 1 0 -0.251921 10.115134 6.146431 46 1 0 -0.489820 6.497029 3.635493 47 1 0 -2.264909 6.519237 3.637489 48 1 0 -1.371358 7.427246 2.407449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927237 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795710 0.000000 5 N 5.446906 3.884526 5.610135 2.852282 0.000000 6 N 5.938299 5.186479 6.196128 3.086752 1.350499 7 N 7.632937 5.326733 5.677705 4.515308 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384771 9 N 9.349247 12.699552 13.141908 9.011522 10.178881 10 C 7.218612 5.845118 6.183598 4.073989 2.083184 11 C 6.596199 4.019172 5.280465 3.826633 1.345701 12 C 4.088690 3.015433 5.833647 2.422628 1.446290 13 C 4.036800 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715557 3.808707 5.597531 2.963480 5.059245 16 C 1.737249 4.233736 7.162075 2.932752 4.268476 17 C 1.714649 6.346257 9.526209 4.977268 5.927360 18 C 2.543235 6.358894 8.775636 4.072376 5.347424 19 C 8.188894 11.583014 12.242485 7.976889 9.179139 20 C 3.982879 7.642660 9.472171 4.749097 6.060092 21 C 4.699298 8.734382 10.829241 6.071730 7.053806 22 C 6.073852 9.959725 11.624691 6.958682 7.964582 23 C 6.764698 10.225749 11.204478 6.763509 8.011902 24 C 6.297186 9.316406 9.899020 5.607063 7.152097 25 C 4.981851 7.997051 8.962596 4.469184 6.128535 26 C 5.267916 2.374904 3.627062 2.359779 3.018340 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035932 4.683779 29 C 7.843983 3.617370 2.352932 4.949671 5.156108 30 C 6.931673 2.343710 3.610207 4.799895 4.715285 31 C 5.611304 1.354449 4.068829 3.688062 3.682867 32 H 8.006222 6.920099 6.824035 4.796507 3.125377 33 H 6.777308 3.412990 5.101481 4.320137 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249232 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448641 7.257163 10.606046 6.041049 6.850886 37 H 4.423488 8.746137 11.360692 6.574304 7.303571 38 H 6.770154 10.822055 12.673471 7.979711 8.812357 39 H 7.122450 9.755196 9.735960 5.795247 7.480249 40 H 4.926378 7.377068 7.952773 3.622220 5.632568 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994052 6.125552 43 H 7.374025 2.555508 4.510054 5.769469 5.444450 44 H 4.150910 2.316400 6.159086 3.361913 2.072228 45 H 3.497174 3.845950 6.772778 2.721316 2.044503 46 H 4.208566 4.651744 5.471377 2.630548 5.189757 47 H 3.463581 4.388965 6.572920 3.945718 5.962609 48 H 4.611341 3.467619 4.882064 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452119 6.445468 0.000000 9 N 9.194081 11.289228 7.632528 0.000000 10 C 1.321798 1.358184 5.749142 9.975077 0.000000 11 C 2.203554 1.322366 5.676364 11.356426 2.087228 12 C 2.434862 3.603310 3.376453 10.049230 3.473816 13 C 3.298081 4.422536 2.970542 10.011832 4.295818 14 C 4.612015 5.903615 2.477601 10.051375 5.733516 15 C 5.743587 6.945545 3.172203 10.364950 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038071 8.044174 2.306734 7.760540 7.353782 18 C 5.252281 7.378222 1.378668 6.862484 6.559774 19 C 8.260730 10.412962 6.486681 1.163207 9.126257 20 C 5.642883 7.882519 2.462903 5.393134 6.868959 21 C 6.554729 8.806543 3.732654 4.832391 7.735554 22 C 7.280026 9.531821 4.877854 3.510297 8.354273 23 C 7.206600 9.422258 5.089872 2.592218 8.190300 24 C 6.385034 8.561758 4.252119 3.510859 7.372471 25 C 5.551916 7.754351 2.871216 4.833520 6.671802 26 C 4.023901 4.382675 4.427092 11.345555 4.659747 27 C 4.398058 4.502546 5.182016 11.509320 4.788065 28 C 5.483844 5.080344 6.531503 12.822276 5.635611 29 C 6.176451 5.530723 7.208145 13.915483 6.306659 30 C 5.916746 5.429097 6.690576 13.790396 6.209214 31 C 4.909435 4.874146 5.366030 12.572104 5.435008 32 H 2.101052 2.151162 6.370086 9.682594 1.081941 33 H 3.232416 2.149299 6.169751 12.299368 3.147101 34 H 3.261643 5.056527 1.907529 8.163359 4.409267 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908181 8.932334 3.350784 7.717404 8.207324 37 H 6.921432 9.124462 4.073539 5.635896 8.124764 38 H 8.109778 10.340641 5.835954 3.493171 9.151512 39 H 6.645560 8.712937 4.891965 3.494528 7.514857 40 H 5.142519 7.241859 2.525473 5.647407 6.240732 41 H 4.189395 4.576464 4.923847 10.699616 4.596006 42 H 7.124362 6.257622 8.281162 14.916467 7.132387 43 H 6.713662 6.094984 7.452701 14.704882 6.976479 44 H 3.262708 3.955245 4.086049 10.978985 4.118073 45 H 2.525014 4.187243 2.767007 9.223773 3.752451 46 H 5.647714 6.984996 2.990156 9.638249 6.683350 47 H 6.642693 7.932484 3.470411 10.546363 7.752713 48 H 6.086788 6.954805 4.179245 11.326961 6.993730 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392792 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901006 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969525 2.522588 1.504339 2.481252 17 C 7.214483 4.789553 4.817745 3.915583 4.672558 18 C 6.680886 4.387782 4.270166 3.670775 4.346705 19 C 10.393948 8.972060 8.928114 8.919971 9.263382 20 C 7.399993 5.369001 5.282846 4.933550 5.478301 21 C 8.386606 6.411863 6.528365 6.146310 6.769079 22 C 9.268703 7.491991 7.594963 7.344611 7.885201 23 C 9.275061 7.683405 7.629074 7.543387 7.934274 24 C 8.392750 6.839701 6.597976 6.599052 6.872931 25 C 7.414296 5.641200 5.342755 5.237076 5.562502 26 C 3.319165 2.518453 1.525002 2.538019 2.997949 27 C 3.751912 3.587975 2.534604 3.622778 3.664329 28 C 4.416140 4.729767 3.809702 4.770121 4.655325 29 C 4.715273 5.090069 4.354538 5.125933 5.093481 30 C 4.372317 4.400176 3.851719 4.424445 4.634197 31 C 3.676387 3.114031 2.564716 3.127938 3.614973 32 H 3.132195 4.460723 5.220260 6.637591 7.643309 33 H 1.081055 2.858750 3.601249 4.874324 5.925286 34 H 4.413563 2.665744 1.923670 2.470586 3.066010 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131656 5.747476 5.877038 4.951741 5.671681 37 H 8.625496 6.564877 6.820693 6.312892 7.046802 38 H 10.103813 8.352745 8.556515 8.275330 8.863588 39 H 8.645607 7.296880 6.939120 7.074753 7.214810 40 H 6.868870 5.155145 4.627117 4.613646 4.791228 41 H 4.046724 3.828657 2.726203 3.862673 3.817611 42 H 5.547968 6.138368 5.438428 6.176510 6.056796 43 H 5.013803 5.081043 4.701132 5.099703 5.346587 44 H 2.717326 1.091099 2.189646 2.811381 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178950 46 H 6.091057 4.227280 2.788534 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882899 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597312 2.535712 1.469441 4.229928 0.000000 21 C 4.722664 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452352 2.424894 23 C 6.327708 5.206822 4.270279 1.429011 2.800917 24 C 5.545463 4.944573 3.764667 2.452433 2.425319 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853927 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546681 30 C 5.875430 8.224401 7.967951 12.731051 9.097488 31 C 4.534315 6.862764 6.616149 11.491817 7.770045 32 H 6.777148 7.955816 7.073291 8.927410 7.172794 33 H 5.731591 7.623504 7.225558 11.306801 8.092715 34 H 2.423632 4.173432 3.158319 7.100100 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829013 2.741459 2.729870 4.583061 2.163391 38 H 6.866424 5.069180 4.648109 2.675454 3.408064 39 H 6.187453 5.883539 4.634031 2.675956 3.408612 40 H 3.784444 4.035254 2.687819 4.592467 2.152602 41 H 4.888079 7.130898 6.269364 9.753095 6.897772 42 H 7.643366 10.059191 9.629702 13.924449 10.616715 43 H 6.521784 8.787391 8.671918 13.627367 9.876296 44 H 3.380023 5.139818 5.009007 9.885450 6.130856 45 H 2.556541 3.927149 3.540183 8.132903 4.485790 46 H 2.766994 4.796208 4.187644 8.573818 5.083993 47 H 2.690436 4.482118 4.395359 9.435813 5.582033 48 H 3.436360 5.706863 5.403216 10.241551 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036466 9.077443 9.031273 7.922574 6.712400 27 C 8.698269 9.605493 9.359303 8.137016 7.052985 28 C 10.081521 10.988721 10.717731 9.473264 8.413857 29 C 10.846818 11.853697 11.708772 10.518614 9.377775 30 C 10.332342 11.439371 11.457456 10.361851 9.131783 31 C 8.978974 10.110002 10.189889 9.146958 7.885060 32 H 7.948445 8.400359 8.132941 7.369585 6.859098 33 H 9.105661 10.072773 10.137530 9.239085 8.180539 34 H 5.103331 5.998933 5.846432 4.729981 3.535835 35 H 6.804413 8.074362 8.403206 7.546283 6.171291 36 H 2.932196 4.252799 5.275702 5.288970 4.291936 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875421 3.411257 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247782 9.040377 8.663090 7.389037 6.406331 42 H 11.923888 12.919665 12.745668 11.534805 10.415958 43 H 11.065105 12.224332 12.325167 11.275117 10.012334 44 H 7.095335 8.254072 8.567403 7.791206 6.554836 45 H 5.426123 6.526790 6.825763 6.107362 4.917502 46 H 6.440754 7.428332 7.307559 6.150629 4.920061 47 H 6.779496 7.936268 8.091760 7.127044 5.814697 48 H 7.831982 8.935015 8.935033 7.822227 6.540012 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627969 5.616666 6.436673 7.198430 7.207978 33 H 3.174177 3.707462 4.121336 4.109452 3.623713 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600774 10.033371 9.220645 37 H 8.340736 9.143956 10.514575 11.166445 10.527479 38 H 10.055760 10.629475 12.015067 12.850777 12.390341 39 H 8.144756 8.174174 9.455713 10.593244 10.578478 40 H 5.893519 6.117449 7.455323 8.467925 8.313861 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995529 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324187 3.653436 4.731991 5.436515 5.219839 47 H 4.007345 4.726430 5.637063 5.957006 5.402466 48 H 2.666408 3.192195 3.926365 4.232196 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472040 0.000000 33 H 3.117173 4.163172 0.000000 34 H 4.434974 5.040323 4.990457 0.000000 35 H 2.835357 7.123707 4.775676 3.474753 0.000000 36 H 7.860921 8.760492 8.544678 5.216188 5.207827 37 H 9.150392 8.403786 9.278445 5.631670 6.818140 38 H 11.044741 9.155394 10.910885 7.022412 8.942667 39 H 9.441241 7.423591 9.517857 5.019226 8.084090 40 H 7.126872 6.494826 7.597422 2.752261 5.630492 41 H 3.369651 5.280822 4.269648 3.172574 4.523808 42 H 3.390748 7.979684 4.876537 6.933496 6.066636 43 H 2.136503 7.996102 4.120423 6.556915 4.579106 44 H 2.813042 5.156232 2.674039 3.644859 2.556623 45 H 4.109389 4.602901 3.785350 2.558478 3.022907 46 H 4.246923 7.426668 6.270261 2.646014 3.063027 47 H 4.426128 8.601576 6.839904 3.874279 2.512201 48 H 3.062287 7.887487 5.749388 3.741838 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312235 0.000000 38 H 4.712223 2.456521 0.000000 39 H 6.302904 4.960175 4.306913 0.000000 40 H 4.764137 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804188 10.086084 7.324587 5.426035 42 H 11.096122 12.249496 13.922126 11.567824 9.485766 43 H 9.734635 11.177283 13.144213 11.543758 9.235815 44 H 6.030727 7.107271 9.061353 8.306334 6.113536 45 H 4.832533 5.528668 7.345068 6.678598 4.606692 46 H 5.807128 6.876378 8.453262 6.377318 4.041501 47 H 5.372228 6.965043 8.864996 7.545710 5.158366 48 H 6.703008 8.111959 9.924059 8.087234 5.702666 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538487 0.000000 45 H 4.566542 7.201887 6.089709 1.771813 0.000000 46 H 3.494523 6.390637 6.054388 4.766711 4.410452 47 H 4.896114 6.870053 5.981434 4.905118 4.824665 48 H 3.557314 5.128277 4.538818 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693123226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000021 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 1399. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2851. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2799 368. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000041 0.000000715 0.000000316 2 9 0.000000358 0.000001085 0.000000665 3 9 -0.000000419 0.000000339 -0.000000117 4 8 -0.000000140 -0.000000067 -0.000000013 5 7 0.000000777 -0.000000088 0.000000468 6 7 0.000000646 -0.000000587 0.000000085 7 7 0.000001096 -0.000000439 0.000000389 8 7 -0.000000121 0.000000027 -0.000000032 9 7 -0.000000358 -0.000002083 -0.000001095 10 6 0.000000944 -0.000000796 0.000000303 11 6 0.000000785 -0.000000272 0.000000388 12 6 0.000000523 0.000000265 0.000000381 13 6 0.000000007 0.000000284 0.000000163 14 6 -0.000000163 0.000000646 0.000000148 15 6 -0.000000675 0.000000829 -0.000000045 16 6 -0.000000266 0.000000489 0.000000140 17 6 -0.000000007 0.000000261 0.000000094 18 6 -0.000000109 -0.000000055 -0.000000137 19 6 -0.000000543 -0.000001602 -0.000001117 20 6 -0.000000200 -0.000000471 -0.000000405 21 6 -0.000000024 -0.000000679 -0.000000256 22 6 -0.000000075 -0.000001075 -0.000000509 23 6 -0.000000226 -0.000001337 -0.000000750 24 6 -0.000000436 -0.000001144 -0.000000663 25 6 -0.000000400 -0.000000709 -0.000000544 26 6 -0.000000022 0.000000536 0.000000170 27 6 -0.000000224 0.000000343 0.000000044 28 6 -0.000000268 0.000000557 0.000000052 29 6 -0.000000098 0.000000891 0.000000327 30 6 0.000000059 0.000001098 0.000000574 31 6 0.000000107 0.000000907 0.000000459 32 1 0.000001040 -0.000001124 0.000000139 33 1 0.000000936 0.000000205 0.000000635 34 1 -0.000000164 -0.000000105 -0.000000197 35 1 -0.000000017 0.000000933 0.000000392 36 1 -0.000000021 0.000000276 0.000000123 37 1 0.000000113 -0.000000491 -0.000000120 38 1 0.000000001 -0.000001184 -0.000000524 39 1 -0.000000626 -0.000001301 -0.000000954 40 1 -0.000000490 -0.000000604 -0.000000560 41 1 -0.000000344 0.000000062 -0.000000172 42 1 -0.000000149 0.000001054 0.000000358 43 1 0.000000207 0.000001391 0.000000716 44 1 0.000000644 0.000000447 0.000000623 45 1 0.000000526 0.000000034 0.000000300 46 1 -0.000000776 0.000000533 -0.000000234 47 1 -0.000000769 0.000001033 -0.000000026 48 1 -0.000000677 0.000000974 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002083 RMS 0.000000605 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 0.000000035 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= 2.18D-11 DEPred=-1.37D-11 R=-1.60D+00 Trust test=-1.60D+00 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-2.46413274D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 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0.01324 -0.00000 0.00000 0.00000 0.00000 0.01324 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-1.068737D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979386 6.699118 2 9 0 -1.993587 10.817063 2.790059 3 9 0 2.391071 9.345639 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110960 11.214344 5.090830 6 7 0 2.125212 10.941048 5.939622 7 7 0 2.681801 12.650504 4.565856 8 7 0 -0.489284 7.380114 6.492279 9 7 0 3.766241 4.199940 11.972470 10 6 0 3.039720 11.827057 5.584922 11 6 0 1.460334 12.231167 4.281558 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277650 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981167 4.681995 11.262305 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110552 6.363031 10.063671 22 6 0 0.820046 5.787205 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265951 5.345823 9.012367 25 6 0 1.325538 5.921055 8.171990 26 6 0 0.071671 9.646019 2.730610 27 6 0 1.188203 9.284993 1.974452 28 6 0 1.302793 9.709722 0.659448 29 6 0 0.338848 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883995 6.085716 33 1 0 0.802745 12.631563 3.522651 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979287 4.143888 36 1 0 -2.733835 7.069992 8.960795 37 1 0 -1.020649 6.776443 10.485649 38 1 0 0.630871 5.739953 11.979858 39 1 0 3.190930 4.948816 8.607960 40 1 0 1.514056 5.969918 7.105433 41 1 0 1.960916 8.672303 2.421527 42 1 0 0.461927 10.806426 -0.986573 43 1 0 -1.566287 11.471870 0.357105 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251924 10.115142 6.146428 46 1 0 -0.489830 6.497034 3.635493 47 1 0 -2.264919 6.519245 3.637495 48 1 0 -1.371370 7.427252 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927243 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639108 4.246559 4.795711 0.000000 5 N 5.446913 3.884533 5.610138 2.852276 0.000000 6 N 5.938296 5.186486 6.196151 3.086756 1.350499 7 N 7.632946 5.326746 5.677700 4.515292 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349247 12.699552 13.141906 9.011521 10.178868 10 C 7.218612 5.845128 6.183616 4.073984 2.083184 11 C 6.596212 4.019183 5.280449 3.826615 1.345701 12 C 4.088699 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008576 5.879165 2.439818 3.848501 15 C 3.715551 3.808704 5.597530 2.963482 5.059244 16 C 1.737249 4.233738 7.162075 2.932752 4.268475 17 C 1.714649 6.346261 9.526209 4.977269 5.927366 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242484 7.976887 9.179127 20 C 3.982879 7.642662 9.472171 4.749097 6.060089 21 C 4.699297 8.734395 10.829251 6.071742 7.053828 22 C 6.073851 9.959736 11.624700 6.958692 7.964598 23 C 6.764699 10.225749 11.204478 6.763508 8.011892 24 C 6.297188 9.316396 9.899009 5.607050 7.152062 25 C 4.981853 7.997041 8.962584 4.469169 6.128500 26 C 5.267919 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611307 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920110 6.824063 4.796505 3.125377 33 H 6.777328 3.413002 5.101442 4.320113 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850893 37 H 4.423486 8.746160 11.360712 6.574325 7.303616 38 H 6.770153 10.822072 12.673486 7.979726 8.812387 39 H 7.122453 9.755178 9.735939 5.795224 7.480195 40 H 4.926382 7.377048 7.952750 3.622187 5.632506 41 H 6.561040 4.513746 2.589579 2.251080 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150928 2.316398 6.159082 3.361913 2.072229 45 H 3.497180 3.845946 6.772779 2.721318 2.044502 46 H 4.208560 4.651741 5.471373 2.630550 5.189754 47 H 3.463571 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452108 6.445456 0.000000 9 N 9.194061 11.289197 7.632529 0.000000 10 C 1.321798 1.358184 5.749128 9.975045 0.000000 11 C 2.203554 1.322366 5.676356 11.356405 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298086 4.422531 2.970542 10.011832 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733514 15 C 5.743590 6.945539 3.172206 10.364955 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038065 8.044178 2.306733 7.760541 7.353778 18 C 5.252272 7.378216 1.378668 6.862484 6.559763 19 C 8.260711 10.412934 6.486681 1.163207 9.126227 20 C 5.642871 7.882507 2.462903 5.393135 6.868943 21 C 6.554743 8.806561 3.732658 4.832391 7.735567 22 C 7.280035 9.531831 4.877856 3.510297 8.354279 23 C 7.206583 9.422234 5.089873 2.592218 8.190273 24 C 6.384990 8.561702 4.252117 3.510859 7.372414 25 C 5.551871 7.754298 2.871213 4.833520 6.671747 26 C 4.023915 4.382675 4.427092 11.345554 4.659757 27 C 4.398076 4.502540 5.182016 11.509318 4.788078 28 C 5.483865 5.080343 6.531503 12.822275 5.635629 29 C 6.176471 5.530729 7.208145 13.915482 6.306679 30 C 5.916761 5.429109 6.690577 13.790395 6.209232 31 C 4.909447 4.874155 5.366030 12.572104 5.435022 32 H 2.101052 2.151162 6.370070 9.682554 1.081941 33 H 3.232416 2.149299 6.169745 12.299351 3.147101 34 H 3.261639 5.056509 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144542 36 H 6.908176 8.932341 3.350784 7.717407 8.207321 37 H 6.921469 9.124509 4.073545 5.635895 8.124803 38 H 8.109802 10.340670 5.835957 3.493170 9.151535 39 H 6.645496 8.712853 4.891962 3.494528 7.514774 40 H 5.142447 7.241776 2.525467 5.647407 6.240648 41 H 4.189414 4.576451 4.923846 10.699615 4.596015 42 H 7.124382 6.257630 8.281162 14.916466 7.132408 43 H 6.713676 6.094999 7.452702 14.704881 6.976498 44 H 3.262706 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767007 9.223775 3.752448 46 H 5.647718 6.984985 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470413 10.546368 7.752711 48 H 6.086796 6.954802 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789563 4.817748 3.915583 4.672554 18 C 6.680886 4.387789 4.270168 3.670775 4.346705 19 C 10.393929 8.972060 8.928114 8.919972 9.263386 20 C 7.399987 5.369006 5.282848 4.933551 5.478302 21 C 8.386628 6.411887 6.528378 6.146314 6.769076 22 C 9.268718 7.492010 7.594974 7.344615 7.885200 23 C 9.275046 7.683406 7.629075 7.543388 7.934278 24 C 8.392707 6.839684 6.597965 6.599050 6.872940 25 C 7.414253 5.641181 5.342742 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751897 3.587976 2.534604 3.622778 3.664327 28 C 4.416127 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874321 5.925275 34 H 4.413546 2.665743 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131669 5.747487 5.877042 4.951741 5.671676 37 H 8.625546 6.564919 6.820717 6.312899 7.046796 38 H 10.103845 8.352775 8.556532 8.275336 8.863584 39 H 8.645539 7.296849 6.939100 7.074749 7.214822 40 H 6.868799 5.155106 4.627090 4.613641 4.791243 41 H 4.046703 3.828658 2.726203 3.862672 3.817610 42 H 5.547964 6.138367 5.438428 6.176509 6.056794 43 H 5.013810 5.081042 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732846 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403227 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764667 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290604 6.763102 27 C 4.872063 7.236188 6.550398 10.519816 7.365668 28 C 6.126853 8.529533 7.903411 11.853926 8.745429 29 C 6.579276 8.992560 8.553450 12.907454 9.546682 30 C 5.875430 8.224403 7.967953 12.731051 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955807 7.073276 8.927372 7.172772 33 H 5.731593 7.623521 7.225563 11.306786 8.092714 34 H 2.423631 4.173432 3.158320 7.100099 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940728 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888079 7.130898 6.269364 9.753094 6.897771 42 H 7.643366 10.059193 9.629703 13.924448 10.616716 43 H 6.521785 8.787394 8.671920 13.627367 9.876298 44 H 3.380031 5.139835 5.009019 9.885453 6.130865 45 H 2.556541 3.927159 3.540190 8.132906 4.485797 46 H 2.766994 4.796203 4.187644 8.573824 5.083995 47 H 2.690435 4.482110 4.395357 9.435817 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036479 9.077454 9.031274 7.922563 6.712388 27 C 8.698281 9.605503 9.359303 8.137004 7.052973 28 C 10.081532 10.988730 10.717731 9.473253 8.413846 29 C 10.846830 11.853707 11.708772 10.518604 9.377764 30 C 10.332354 11.439381 11.457456 10.361841 9.131773 31 C 8.978987 10.110013 10.189889 9.146948 7.885049 32 H 7.948452 8.400359 8.132907 7.369519 6.859037 33 H 9.105688 10.072792 10.137519 9.239046 8.180501 34 H 5.103342 5.998942 5.846432 4.729970 3.535821 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932190 4.252797 5.275705 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247793 9.040386 8.663089 7.389025 6.406318 42 H 11.923900 12.919674 12.745668 11.534794 10.415947 43 H 11.065117 12.224342 12.325168 11.275107 10.012324 44 H 7.095363 8.254096 8.567408 7.791193 6.554822 45 H 5.426151 6.526813 6.825768 6.107348 4.917485 46 H 6.440751 7.428331 7.307564 6.150641 4.920073 47 H 6.779486 7.936260 8.091764 7.127057 5.814711 48 H 7.831980 8.935015 8.935037 7.822234 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627983 5.616685 6.436699 7.198457 7.208000 33 H 3.174157 3.707428 4.121303 4.109428 3.623703 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302190 8.312496 9.600775 10.033373 9.220648 37 H 8.340758 9.143977 10.514596 11.166467 10.527502 38 H 10.055776 10.629491 12.015083 12.850793 12.390358 39 H 8.144736 8.174153 9.455692 10.593224 10.578460 40 H 5.893494 6.117424 7.455300 8.467903 8.313840 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995525 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653433 4.731987 5.436512 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163173 0.000000 34 H 4.434974 5.040313 4.990437 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760482 8.544699 5.216189 5.207826 37 H 9.150415 8.403820 9.278499 5.631689 6.818149 38 H 11.044757 9.155413 10.910921 7.022425 8.942672 39 H 9.441222 7.423497 9.517794 5.019207 8.084084 40 H 7.126850 6.494736 7.597356 2.752229 5.630485 41 H 3.369651 5.280839 4.269611 3.172575 4.523807 42 H 3.390748 7.979713 4.876513 6.933496 6.066637 43 H 2.136503 7.996124 4.120423 6.556915 4.579108 44 H 2.813039 5.156231 2.674049 3.644859 2.556626 45 H 4.109387 4.602896 3.785355 2.558479 3.022900 46 H 4.246920 7.426668 6.270242 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749374 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312219 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302913 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804208 10.086099 7.324564 5.426007 42 H 11.096124 12.249517 13.922142 11.567805 9.485745 43 H 9.734638 11.177306 13.144229 11.543741 9.235796 44 H 6.030745 7.107318 9.061387 8.306307 6.113504 45 H 4.832544 5.528715 7.345101 6.678570 4.606654 46 H 5.807123 6.876370 8.453258 6.377334 4.041522 47 H 5.372218 6.965025 8.864983 7.545731 5.158392 48 H 6.703003 8.111956 9.924057 8.087245 5.702679 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494520 6.390634 6.054385 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824662 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1694918062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.55D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2257 201. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000044 0.000000693 0.000000316 2 9 0.000000271 0.000001111 0.000000674 3 9 -0.000000470 0.000000361 -0.000000095 4 8 -0.000000135 -0.000000026 -0.000000202 5 7 0.000000524 -0.000000153 0.000000161 6 7 0.000000945 -0.000000664 0.000000441 7 7 0.000000857 -0.000000668 0.000000449 8 7 -0.000000164 0.000000061 -0.000000165 9 7 -0.000000409 -0.000002059 -0.000001135 10 6 0.000000940 -0.000000656 0.000000057 11 6 0.000001173 0.000000153 0.000000532 12 6 0.000000409 0.000000036 0.000000349 13 6 0.000000060 0.000000334 0.000000178 14 6 -0.000000188 0.000000637 0.000000209 15 6 -0.000000610 0.000000806 -0.000000008 16 6 -0.000000182 0.000000470 0.000000031 17 6 -0.000000064 0.000000292 0.000000069 18 6 -0.000000220 -0.000000073 0.000000039 19 6 -0.000000439 -0.000001667 -0.000001042 20 6 -0.000000177 -0.000000481 -0.000000283 21 6 -0.000000035 -0.000000637 -0.000000305 22 6 -0.000000006 -0.000001076 -0.000000562 23 6 -0.000000313 -0.000001303 -0.000000693 24 6 -0.000000478 -0.000001151 -0.000000716 25 6 -0.000000356 -0.000000774 -0.000000551 26 6 -0.000000005 0.000000525 0.000000279 27 6 -0.000000165 0.000000338 -0.000000020 28 6 -0.000000253 0.000000536 0.000000078 29 6 -0.000000107 0.000000908 0.000000352 30 6 0.000000120 0.000001089 0.000000479 31 6 0.000000105 0.000000943 0.000000446 32 1 0.000000968 -0.000001150 0.000000103 33 1 0.000000894 0.000000163 0.000000665 34 1 -0.000000173 -0.000000164 -0.000000119 35 1 -0.000000041 0.000000933 0.000000386 36 1 0.000000057 0.000000265 0.000000127 37 1 0.000000125 -0.000000431 -0.000000137 38 1 0.000000023 -0.000001155 -0.000000516 39 1 -0.000000637 -0.000001341 -0.000000950 40 1 -0.000000534 -0.000000612 -0.000000606 41 1 -0.000000316 0.000000048 -0.000000162 42 1 -0.000000147 0.000001039 0.000000384 43 1 0.000000200 0.000001381 0.000000737 44 1 0.000000634 0.000000486 0.000000557 45 1 0.000000530 0.000000059 0.000000403 46 1 -0.000000791 0.000000537 -0.000000244 47 1 -0.000000787 0.000001033 -0.000000017 48 1 -0.000000677 0.000001002 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 RMS 0.000000608 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 0.000000046 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= -4.09D-12 DEPred=-1.07D-11 R= 3.83D-01 Trust test= 3.83D-01 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-3.74056614D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 -0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11215 A5 2.25732 0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 0.00000 0.00000 0.00000 0.00000 2.14388 A41 2.15705 0.00000 0.00000 -0.00000 -0.00000 2.15705 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 0.00000 -0.00000 -0.00000 2.24930 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11524 -0.00000 0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07542 0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09904 -0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 -0.00000 0.00000 -0.00000 -0.00000 2.09545 A59 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A60 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A66 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10125 0.00000 0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 -0.00000 0.00000 0.00000 0.00000 2.06962 A73 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A74 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A75 2.06190 0.00000 0.00000 -0.00000 -0.00000 2.06190 A76 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A77 2.11967 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-3.13235 0.00000 0.00000 0.00000 0.00000 -3.13235 D12 -3.11433 0.00000 0.00000 -0.00000 -0.00000 -3.11433 D13 0.03879 -0.00000 0.00000 -0.00000 -0.00000 0.03879 D14 -1.55501 0.00000 0.00000 0.00001 0.00001 -1.55499 D15 2.58200 0.00000 0.00000 0.00002 0.00002 2.58201 D16 0.54350 0.00000 0.00000 0.00002 0.00002 0.54352 D17 1.55411 0.00000 0.00000 0.00002 0.00002 1.55413 D18 -0.59207 0.00000 0.00000 0.00002 0.00002 -0.59205 D19 -2.63056 0.00000 0.00000 0.00002 0.00002 -2.63054 D20 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00194 -0.00000 0.00000 -0.00000 -0.00000 0.00194 D25 3.13150 -0.00000 0.00000 0.00000 0.00000 3.13150 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12396 -0.00000 0.00000 -0.00001 -0.00001 -3.12396 D28 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14158 0.00000 0.00000 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3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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=-1.532136D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965469 7.979391 6.699118 2 9 0 -1.993586 10.817056 2.790058 3 9 0 2.391085 9.345651 -0.041697 4 8 0 1.083797 8.428310 4.480285 5 7 0 1.110950 11.214351 5.090829 6 7 0 2.125217 10.941052 5.939604 7 7 0 2.681767 12.650538 4.565857 8 7 0 -0.489283 7.380105 6.492276 9 7 0 3.766230 4.199921 11.972469 10 6 0 3.039709 11.827078 5.584904 11 6 0 1.460301 12.231191 4.281569 12 6 0 -0.109733 10.439014 5.114067 13 6 0 -0.053225 9.196318 4.182439 14 6 0 -1.352497 8.344416 4.379582 15 6 0 -1.369601 7.119272 3.455852 16 6 0 -1.475247 7.895609 5.810156 17 6 0 -2.183635 7.277657 8.054229 18 6 0 -0.864002 7.030441 7.772138 19 6 0 2.981160 4.681979 11.262304 20 6 0 0.123673 6.433769 8.681939 21 6 0 -0.110532 6.363071 10.063676 22 6 0 0.820064 5.787242 10.912892 23 6 0 2.016351 5.273838 10.389998 24 6 0 2.265926 5.345770 9.012360 25 6 0 1.325516 5.921006 8.171984 26 6 0 0.071676 9.646019 2.730613 27 6 0 1.188212 9.284998 1.974457 28 6 0 1.302803 9.709729 0.659454 29 6 0 0.338858 10.493385 0.044096 30 6 0 -0.779687 10.860659 0.785682 31 6 0 -0.892152 10.436132 2.099934 32 1 0 3.997086 11.884019 6.085686 33 1 0 0.802697 12.631593 3.522678 34 1 0 0.898810 7.980881 5.329979 35 1 0 -2.210898 8.979276 4.143882 36 1 0 -2.733829 7.070003 8.960798 37 1 0 -1.020610 6.776522 10.485657 38 1 0 0.630905 5.740024 11.979868 39 1 0 3.190887 4.948726 8.607949 40 1 0 1.514018 5.969837 7.105422 41 1 0 1.960926 8.672310 2.421532 42 1 0 0.461938 10.806433 -0.986568 43 1 0 -1.566281 11.471868 0.357106 44 1 0 -0.941656 11.087912 4.835979 45 1 0 -0.251920 10.115133 6.146432 46 1 0 -0.489817 6.497028 3.635494 47 1 0 -2.264906 6.519235 3.637489 48 1 0 -1.371355 7.427244 2.407449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927236 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795710 0.000000 5 N 5.446903 3.884525 5.610133 2.852284 0.000000 6 N 5.938299 5.186478 6.196123 3.086752 1.350499 7 N 7.632935 5.326729 5.677705 4.515312 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384774 9 N 9.349246 12.699552 13.141907 9.011522 10.178886 10 C 7.218611 5.845115 6.183594 4.073991 2.083184 11 C 6.596195 4.019169 5.280467 3.826637 1.345701 12 C 4.088687 3.015433 5.833647 2.422628 1.446290 13 C 4.036799 2.886264 4.882650 1.404054 2.500587 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715558 3.808707 5.597532 2.963479 5.059245 16 C 1.737249 4.233736 7.162075 2.932752 4.268477 17 C 1.714649 6.346255 9.526209 4.977267 5.927359 18 C 2.543234 6.358894 8.775636 4.072376 5.347425 19 C 8.188894 11.583014 12.242485 7.976889 9.179143 20 C 3.982879 7.642660 9.472171 4.749097 6.060095 21 C 4.699298 8.734380 10.829239 6.071728 7.053803 22 C 6.073852 9.959724 11.624689 6.958680 7.964581 23 C 6.764698 10.225749 11.204478 6.763509 8.011906 24 C 6.297185 9.316408 9.899023 5.607065 7.152106 25 C 4.981850 7.997054 8.962598 4.469187 6.128544 26 C 5.267915 2.374904 3.627062 2.359779 3.018339 27 C 6.424959 3.624395 2.348501 2.650282 3.666080 28 C 7.595377 4.078214 1.344813 4.035932 4.683778 29 C 7.843982 3.617370 2.352932 4.949671 5.156106 30 C 6.931672 2.343710 3.610207 4.799895 4.715283 31 C 5.611303 1.354449 4.068829 3.688062 3.682865 32 H 8.006223 6.920096 6.824029 4.796508 3.125377 33 H 6.777302 3.412986 5.101486 4.320141 2.136046 34 H 4.099658 4.781322 5.739719 0.977953 3.249234 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448641 7.257162 10.606047 6.041048 6.850884 37 H 4.423488 8.746133 11.360689 6.574300 7.303564 38 H 6.770155 10.822052 12.673468 7.979707 8.812353 39 H 7.122450 9.755199 9.735964 5.795251 7.480262 40 H 4.926377 7.377072 7.952778 3.622226 5.632582 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994052 6.125550 43 H 7.374024 2.555508 4.510054 5.769469 5.444448 44 H 4.150905 2.316400 6.159087 3.361913 2.072228 45 H 3.497172 3.845951 6.772777 2.721315 2.044503 46 H 4.208567 4.651744 5.471378 2.630548 5.189757 47 H 3.463584 4.388966 6.572920 3.945718 5.962609 48 H 4.611343 3.467620 4.882064 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452124 6.445472 0.000000 9 N 9.194087 11.289238 7.632528 0.000000 10 C 1.321798 1.358184 5.749146 9.975087 0.000000 11 C 2.203554 1.322365 5.676367 11.356432 2.087228 12 C 2.434863 3.603310 3.376454 10.049231 3.473816 13 C 3.298081 4.422537 2.970542 10.011832 4.295818 14 C 4.612015 5.903615 2.477601 10.051375 5.733517 15 C 5.743587 6.945546 3.172202 10.364948 6.792520 16 C 4.717502 6.437266 1.305051 8.894116 5.990995 17 C 6.038072 8.044173 2.306734 7.760539 7.353783 18 C 5.252284 7.378224 1.378668 6.862483 6.559777 19 C 8.260737 10.412971 6.486680 1.163207 9.126266 20 C 5.642888 7.882524 2.462903 5.393134 6.868965 21 C 6.554728 8.806542 3.732654 4.832391 7.735554 22 C 7.280027 9.531822 4.877853 3.510297 8.354275 23 C 7.206607 9.422266 5.089872 2.592218 8.190308 24 C 6.385046 8.561772 4.252119 3.510859 7.372487 25 C 5.551928 7.754364 2.871216 4.833519 6.671816 26 C 4.023899 4.382674 4.427093 11.345555 4.659745 27 C 4.398054 4.502546 5.182017 11.509319 4.788063 28 C 5.483840 5.080343 6.531503 12.822276 5.635607 29 C 6.176447 5.530720 7.208145 13.915483 6.306655 30 C 5.916743 5.429093 6.690576 13.790396 6.209210 31 C 4.909432 4.874143 5.366030 12.572104 5.435005 32 H 2.101052 2.151162 6.370092 9.682607 1.081941 33 H 3.232417 2.149299 6.169753 12.299374 3.147101 34 H 3.261645 5.056532 1.907530 8.163359 4.409271 35 H 5.086755 6.131427 3.322087 10.947834 6.144542 36 H 6.908182 8.932332 3.350784 7.717403 8.207325 37 H 6.921426 9.124455 4.073538 5.635896 8.124758 38 H 8.109775 10.340638 5.835953 3.493170 9.151510 39 H 6.645577 8.712957 4.891966 3.494528 7.514878 40 H 5.142537 7.241878 2.525474 5.647407 6.240752 41 H 4.189393 4.576466 4.923847 10.699616 4.596005 42 H 7.124358 6.257619 8.281162 14.916467 7.132381 43 H 6.713658 6.094979 7.452701 14.704882 6.976475 44 H 3.262709 3.955244 4.086048 10.978985 4.118073 45 H 2.525015 4.187244 2.767007 9.223773 3.752451 46 H 5.647714 6.984998 2.990155 9.638246 6.683352 47 H 6.642694 7.932485 3.470410 10.546360 7.752714 48 H 6.086787 6.954805 4.179244 11.326959 6.993729 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392794 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901007 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969525 2.522588 1.504339 2.481252 17 C 7.214481 4.789551 4.817744 3.915583 4.672559 18 C 6.680887 4.387781 4.270165 3.670775 4.346705 19 C 10.393954 8.972061 8.928114 8.919970 9.263380 20 C 7.399995 5.369001 5.282846 4.933550 5.478300 21 C 8.386603 6.411859 6.528362 6.146309 6.769079 22 C 9.268702 7.491988 7.594961 7.344610 7.885201 23 C 9.275066 7.683405 7.629074 7.543386 7.934273 24 C 8.392761 6.839706 6.597978 6.599052 6.872929 25 C 7.414306 5.641204 5.342757 5.237077 5.562499 26 C 3.319166 2.518453 1.525002 2.538019 2.997950 27 C 3.751913 3.587975 2.534604 3.622779 3.664329 28 C 4.416141 4.729767 3.809702 4.770121 4.655325 29 C 4.715272 5.090069 4.354538 5.125934 5.093481 30 C 4.372315 4.400176 3.851719 4.424445 4.634198 31 C 3.676385 3.114031 2.564716 3.127938 3.614974 32 H 3.132195 4.460723 5.220260 6.637592 7.643310 33 H 1.081055 2.858750 3.601250 4.874324 5.925287 34 H 4.413567 2.665745 1.923670 2.470586 3.066010 35 H 4.906283 2.736236 2.168904 1.093369 2.154248 36 H 8.131653 5.747474 5.877037 4.951741 5.671682 37 H 8.625488 6.564870 6.820689 6.312890 7.046803 38 H 10.103809 8.352740 8.556512 8.275329 8.863589 39 H 8.645623 7.296887 6.939124 7.074753 7.214806 40 H 6.868886 5.155153 4.627122 4.613647 4.791224 41 H 4.046727 3.828657 2.726203 3.862673 3.817611 42 H 5.547967 6.138367 5.438428 6.176510 6.056797 43 H 5.013799 5.081043 4.701132 5.099703 5.346588 44 H 2.717325 1.091099 2.189646 2.811380 4.223505 45 H 3.299563 1.091280 2.177377 2.732850 4.178950 46 H 6.091059 4.227280 2.788534 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882900 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433011 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722663 3.028548 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452351 2.424894 23 C 6.327708 5.206821 4.270278 1.429010 2.800917 24 C 5.545464 4.944573 3.764667 2.452432 2.425318 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290604 6.763101 27 C 4.872064 7.236186 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745429 29 C 6.579276 8.992558 8.553448 12.907455 9.546681 30 C 5.875429 8.224400 7.967951 12.731051 9.097488 31 C 4.534315 6.862764 6.616149 11.491816 7.770045 32 H 6.777150 7.955818 7.073296 8.927421 7.172802 33 H 5.731590 7.623500 7.225558 11.306806 8.092717 34 H 2.423632 4.173432 3.158319 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607623 2.940727 37 H 4.829012 2.741461 2.729869 4.583061 2.163391 38 H 6.866423 5.069181 4.648109 2.675454 3.408064 39 H 6.187453 5.883538 4.634031 2.675956 3.408612 40 H 3.784444 4.035253 2.687818 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753095 6.897772 42 H 7.643366 10.059191 9.629701 13.924448 10.616715 43 H 6.521784 8.787390 8.671918 13.627367 9.876296 44 H 3.380020 5.139814 5.009005 9.885449 6.130855 45 H 2.556541 3.927147 3.540182 8.132903 4.485789 46 H 2.766994 4.796209 4.187644 8.573815 5.083992 47 H 2.690437 4.482120 4.395360 9.435810 5.582033 48 H 3.436360 5.706864 5.403216 10.241548 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036464 9.077441 9.031273 7.922576 6.712403 27 C 8.698267 9.605491 9.359303 8.137018 7.052988 28 C 10.081519 10.988719 10.717731 9.473266 8.413860 29 C 10.846816 11.853695 11.708772 10.518616 9.377777 30 C 10.332340 11.439369 11.457456 10.361853 9.131786 31 C 8.978972 10.110000 10.189889 9.146960 7.885062 32 H 7.948446 8.400362 8.132952 7.369602 6.859115 33 H 9.105658 10.072771 10.137534 9.239094 8.180547 34 H 5.103329 5.998931 5.846432 4.729984 3.535838 35 H 6.804412 8.074362 8.403206 7.546284 6.171292 36 H 2.932197 4.252800 5.275702 5.288969 4.291935 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247780 9.040375 8.663090 7.389039 6.406334 42 H 11.923886 12.919663 12.745668 11.534807 10.415960 43 H 11.065103 12.224330 12.325167 11.275119 10.012336 44 H 7.095330 8.254068 8.567403 7.791209 6.554839 45 H 5.426118 6.526787 6.825763 6.107366 4.917506 46 H 6.440754 7.428331 7.307557 6.150626 4.920058 47 H 6.779498 7.936268 8.091758 7.127040 5.814693 48 H 7.831982 8.935015 8.935032 7.822224 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627967 5.616662 6.436668 7.198425 7.207973 33 H 3.174179 3.707466 4.121341 4.109454 3.623713 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302186 8.312495 9.600774 10.033371 9.220644 37 H 8.340732 9.143952 10.514571 11.166442 10.527475 38 H 10.055757 10.629472 12.015064 12.850774 12.390338 39 H 8.144760 8.174178 9.455717 10.593248 10.578482 40 H 5.893524 6.117455 7.455328 8.467929 8.313865 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745626 3.996891 4.937645 4.995530 4.059899 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324188 3.653437 4.731992 5.436516 5.219840 47 H 4.007345 4.726430 5.637064 5.957007 5.402466 48 H 2.666408 3.192196 3.926365 4.232196 3.842986 31 32 33 34 35 31 C 0.000000 32 H 6.472036 0.000000 33 H 3.117172 4.163172 0.000000 34 H 4.434974 5.040327 4.990460 0.000000 35 H 2.835356 7.123707 4.775674 3.474753 0.000000 36 H 7.860920 8.760494 8.544674 5.216188 5.207827 37 H 9.150388 8.403781 9.278436 5.631667 6.818139 38 H 11.044738 9.155393 10.910879 7.022410 8.942666 39 H 9.441245 7.423615 9.517871 5.019230 8.084090 40 H 7.126876 6.494848 7.597436 2.752268 5.630493 41 H 3.369651 5.280819 4.269653 3.172574 4.523807 42 H 3.390748 7.979677 4.876538 6.933496 6.066636 43 H 2.136503 7.996097 4.120421 6.556915 4.579106 44 H 2.813043 5.156232 2.674037 3.644858 2.556622 45 H 4.109390 4.602901 3.785349 2.558478 3.022908 46 H 4.246924 7.426669 6.270263 2.646013 3.063027 47 H 4.426128 8.601577 6.839904 3.874278 2.512201 48 H 3.062288 7.887486 5.749390 3.741837 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312239 0.000000 38 H 4.712225 2.456521 0.000000 39 H 6.302903 4.960175 4.306913 0.000000 40 H 4.764136 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804185 10.086081 7.324591 5.426040 42 H 11.096122 12.249493 13.922123 11.567828 9.485770 43 H 9.734634 11.177279 13.144210 11.543762 9.235819 44 H 6.030722 7.107262 9.061347 8.306340 6.113542 45 H 4.832531 5.528660 7.345062 6.678604 4.606700 46 H 5.807129 6.876379 8.453262 6.377314 4.041495 47 H 5.372230 6.965047 8.864997 7.545704 5.158359 48 H 6.703010 8.111960 9.924059 8.087231 5.702663 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482150 5.995945 4.538489 0.000000 45 H 4.566542 7.201887 6.089710 1.771813 0.000000 46 H 3.494523 6.390639 6.054389 4.766711 4.410452 47 H 4.896114 6.870054 5.981434 4.905117 4.824665 48 H 3.557314 5.128278 4.538819 4.413942 4.738974 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692705617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000022 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 3.33D-15 for 2273. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2799 368. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000014 0.000000722 0.000000318 2 9 0.000000370 0.000001081 0.000000658 3 9 -0.000000407 0.000000335 -0.000000127 4 8 -0.000000144 -0.000000063 -0.000000005 5 7 0.000000798 -0.000000135 0.000000529 6 7 0.000000585 -0.000000530 -0.000000005 7 7 0.000001199 -0.000000391 0.000000399 8 7 -0.000000137 0.000000038 -0.000000039 9 7 -0.000000379 -0.000002071 -0.000001113 10 6 0.000000934 -0.000000840 0.000000341 11 6 0.000000688 -0.000000355 0.000000407 12 6 0.000000571 0.000000311 0.000000388 13 6 0.000000005 0.000000309 0.000000160 14 6 -0.000000168 0.000000644 0.000000148 15 6 -0.000000677 0.000000827 -0.000000050 16 6 -0.000000222 0.000000459 0.000000199 17 6 -0.000000010 0.000000261 0.000000091 18 6 -0.000000088 -0.000000047 -0.000000193 19 6 -0.000000446 -0.000001661 -0.000001029 20 6 -0.000000202 -0.000000470 -0.000000408 21 6 -0.000000056 -0.000000666 -0.000000257 22 6 -0.000000137 -0.000001048 -0.000000491 23 6 -0.000000217 -0.000001343 -0.000000744 24 6 -0.000000438 -0.000001130 -0.000000737 25 6 -0.000000402 -0.000000700 -0.000000580 26 6 -0.000000025 0.000000536 0.000000148 27 6 -0.000000248 0.000000348 0.000000067 28 6 -0.000000264 0.000000549 0.000000066 29 6 -0.000000103 0.000000896 0.000000315 30 6 0.000000046 0.000001099 0.000000590 31 6 0.000000123 0.000000890 0.000000476 32 1 0.000001053 -0.000001117 0.000000141 33 1 0.000000919 0.000000226 0.000000604 34 1 -0.000000164 -0.000000107 -0.000000199 35 1 -0.000000014 0.000000931 0.000000390 36 1 -0.000000025 0.000000276 0.000000131 37 1 0.000000116 -0.000000498 -0.000000125 38 1 -0.000000006 -0.000001188 -0.000000507 39 1 -0.000000612 -0.000001301 -0.000000960 40 1 -0.000000493 -0.000000600 -0.000000542 41 1 -0.000000347 0.000000064 -0.000000175 42 1 -0.000000148 0.000001056 0.000000351 43 1 0.000000205 0.000001393 0.000000713 44 1 0.000000649 0.000000438 0.000000629 45 1 0.000000530 0.000000039 0.000000274 46 1 -0.000000778 0.000000534 -0.000000234 47 1 -0.000000770 0.000001030 -0.000000027 48 1 -0.000000678 0.000000971 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000606 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 0.000000043 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= -2.36D-11 DEPred=-1.53D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-3.63434382D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 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D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-1.582225D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979387 6.699119 2 9 0 -1.993588 10.817063 2.790058 3 9 0 2.391071 9.345638 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110960 11.214344 5.090830 6 7 0 2.125212 10.941048 5.939623 7 7 0 2.681801 12.650503 4.565856 8 7 0 -0.489285 7.380114 6.492279 9 7 0 3.766241 4.199940 11.972470 10 6 0 3.039719 11.827057 5.584923 11 6 0 1.460335 12.231166 4.281557 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277651 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681995 11.262305 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110552 6.363030 10.063670 22 6 0 0.820047 5.787205 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265951 5.345824 9.012366 25 6 0 1.325538 5.921055 8.171990 26 6 0 0.071670 9.646019 2.730610 27 6 0 1.188203 9.284993 1.974452 28 6 0 1.302793 9.709721 0.659448 29 6 0 0.338848 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883995 6.085718 33 1 0 0.802747 12.631562 3.522649 34 1 0 0.898806 7.980887 5.329979 35 1 0 -2.210902 8.979287 4.143888 36 1 0 -2.733835 7.069993 8.960795 37 1 0 -1.020649 6.776442 10.485649 38 1 0 0.630871 5.739952 11.979858 39 1 0 3.190930 4.948818 8.607959 40 1 0 1.514056 5.969919 7.105433 41 1 0 1.960916 8.672303 2.421527 42 1 0 0.461927 10.806426 -0.986573 43 1 0 -1.566287 11.471869 0.357104 44 1 0 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6.346261 9.526209 4.977269 5.927365 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242483 7.976887 9.179127 20 C 3.982879 7.642662 9.472171 4.749097 6.060088 21 C 4.699297 8.734395 10.829251 6.071742 7.053828 22 C 6.073851 9.959736 11.624700 6.958692 7.964598 23 C 6.764699 10.225750 11.204477 6.763508 8.011892 24 C 6.297188 9.316396 9.899008 5.607049 7.152062 25 C 4.981853 7.997041 8.962584 4.469169 6.128499 26 C 5.267918 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611307 1.354449 4.068829 3.688062 3.682873 32 H 8.006217 6.920111 6.824064 4.796505 3.125377 33 H 6.777328 3.413002 5.101440 4.320111 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746161 11.360712 6.574325 7.303616 38 H 6.770152 10.822072 12.673486 7.979726 8.812387 39 H 7.122453 9.755178 9.735938 5.795224 7.480194 40 H 4.926382 7.377048 7.952749 3.622186 5.632505 41 H 6.561039 4.513746 2.589579 2.251080 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150927 2.316398 6.159082 3.361913 2.072229 45 H 3.497180 3.845945 6.772779 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463572 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452108 6.445455 0.000000 9 N 9.194060 11.289196 7.632528 0.000000 10 C 1.321798 1.358184 5.749128 9.975044 0.000000 11 C 2.203554 1.322366 5.676356 11.356405 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733514 15 C 5.743590 6.945539 3.172206 10.364954 6.792519 16 C 4.717493 6.437261 1.305051 8.894117 5.990986 17 C 6.038064 8.044177 2.306733 7.760541 7.353777 18 C 5.252271 7.378215 1.378668 6.862484 6.559762 19 C 8.260711 10.412933 6.486681 1.163207 9.126226 20 C 5.642870 7.882506 2.462903 5.393135 6.868942 21 C 6.554743 8.806561 3.732658 4.832390 7.735567 22 C 7.280035 9.531831 4.877856 3.510297 8.354279 23 C 7.206583 9.422233 5.089873 2.592217 8.190273 24 C 6.384989 8.561701 4.252117 3.510859 7.372413 25 C 5.551870 7.754297 2.871213 4.833520 6.671746 26 C 4.023915 4.382675 4.427092 11.345554 4.659757 27 C 4.398077 4.502540 5.182016 11.509318 4.788079 28 C 5.483866 5.080343 6.531503 12.822274 5.635630 29 C 6.176471 5.530730 7.208145 13.915481 6.306680 30 C 5.916762 5.429109 6.690577 13.790394 6.209233 31 C 4.909448 4.874155 5.366030 12.572103 5.435023 32 H 2.101052 2.151162 6.370070 9.682553 1.081941 33 H 3.232416 2.149299 6.169745 12.299350 3.147101 34 H 3.261639 5.056508 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908174 8.932340 3.350784 7.717407 8.207320 37 H 6.921469 9.124510 4.073545 5.635895 8.124803 38 H 8.109802 10.340670 5.835957 3.493170 9.151535 39 H 6.645495 8.712851 4.891962 3.494528 7.514772 40 H 5.142446 7.241774 2.525467 5.647407 6.240647 41 H 4.189415 4.576451 4.923846 10.699614 4.596016 42 H 7.124383 6.257630 8.281162 14.916465 7.132409 43 H 6.713676 6.095000 7.452702 14.704881 6.976499 44 H 3.262705 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752447 46 H 5.647718 6.984984 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470413 10.546367 7.752711 48 H 6.086796 6.954802 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789563 4.817748 3.915583 4.672554 18 C 6.680886 4.387789 4.270168 3.670775 4.346705 19 C 10.393929 8.972060 8.928114 8.919972 9.263386 20 C 7.399987 5.369006 5.282848 4.933551 5.478301 21 C 8.386629 6.411888 6.528378 6.146314 6.769076 22 C 9.268719 7.492011 7.594974 7.344615 7.885200 23 C 9.275046 7.683406 7.629075 7.543388 7.934278 24 C 8.392706 6.839684 6.597965 6.599050 6.872940 25 C 7.414252 5.641180 5.342742 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751896 3.587976 2.534604 3.622778 3.664327 28 C 4.416127 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676390 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601235 4.874320 5.925274 34 H 4.413545 2.665743 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747487 5.877041 4.951741 5.671676 37 H 8.625547 6.564920 6.820717 6.312900 7.046795 38 H 10.103846 8.352776 8.556532 8.275335 8.863584 39 H 8.645538 7.296849 6.939099 7.074748 7.214822 40 H 6.868798 5.155105 4.627090 4.613640 4.791243 41 H 4.046702 3.828658 2.726203 3.862672 3.817609 42 H 5.547964 6.138367 5.438428 6.176510 6.056794 43 H 5.013811 5.081042 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732846 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519816 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907454 9.546682 30 C 5.875430 8.224403 7.967953 12.731050 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955805 7.073275 8.927371 7.172771 33 H 5.731593 7.623521 7.225563 11.306786 8.092714 34 H 2.423631 4.173432 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616715 43 H 6.521786 8.787394 8.671921 13.627367 9.876298 44 H 3.380031 5.139835 5.009019 9.885453 6.130865 45 H 2.556541 3.927159 3.540191 8.132907 4.485797 46 H 2.766994 4.796203 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435816 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036479 9.077454 9.031273 7.922563 6.712388 27 C 8.698281 9.605503 9.359302 8.137004 7.052972 28 C 10.081532 10.988730 10.717731 9.473253 8.413845 29 C 10.846830 11.853707 11.708772 10.518603 9.377764 30 C 10.332354 11.439381 11.457456 10.361841 9.131773 31 C 8.978988 10.110013 10.189889 9.146948 7.885049 32 H 7.948452 8.400358 8.132906 7.369518 6.859036 33 H 9.105689 10.072792 10.137518 9.239045 8.180500 34 H 5.103342 5.998942 5.846432 4.729970 3.535821 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932190 4.252797 5.275706 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875431 3.404305 38 H 2.147023 1.084641 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247793 9.040386 8.663089 7.389024 6.406317 42 H 11.923900 12.919674 12.745668 11.534794 10.415947 43 H 11.065118 12.224342 12.325168 11.275107 10.012324 44 H 7.095364 8.254096 8.567408 7.791193 6.554822 45 H 5.426152 6.526814 6.825768 6.107348 4.917485 46 H 6.440751 7.428330 7.307564 6.150640 4.920073 47 H 6.779486 7.936260 8.091763 7.127057 5.814710 48 H 7.831980 8.935015 8.935037 7.822234 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627984 5.616686 6.436700 7.198458 7.208001 33 H 3.174156 3.707427 4.121301 4.109427 3.623702 34 H 3.195863 3.611649 4.996593 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220647 37 H 8.340759 9.143978 10.514596 11.166467 10.527502 38 H 10.055776 10.629491 12.015083 12.850793 12.390358 39 H 8.144736 8.174152 9.455691 10.593224 10.578459 40 H 5.893494 6.117423 7.455299 8.467902 8.313839 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995525 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653433 4.731987 5.436512 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472057 0.000000 33 H 3.117166 4.163173 0.000000 34 H 4.434974 5.040313 4.990436 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760481 8.544699 5.216189 5.207826 37 H 9.150416 8.403820 9.278500 5.631689 6.818149 38 H 11.044758 9.155412 10.910921 7.022425 8.942672 39 H 9.441222 7.423495 9.517792 5.019206 8.084084 40 H 7.126850 6.494734 7.597355 2.752229 5.630485 41 H 3.369651 5.280839 4.269609 3.172575 4.523807 42 H 3.390748 7.979714 4.876512 6.933496 6.066637 43 H 2.136503 7.996125 4.120422 6.556915 4.579108 44 H 2.813039 5.156231 2.674050 3.644859 2.556627 45 H 4.109387 4.602896 3.785355 2.558479 3.022900 46 H 4.246920 7.426668 6.270241 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749374 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312219 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804208 10.086099 7.324564 5.426007 42 H 11.096124 12.249518 13.922142 11.567804 9.485745 43 H 9.734638 11.177306 13.144230 11.543740 9.235796 44 H 6.030745 7.107319 9.061387 8.306307 6.113504 45 H 4.832543 5.528716 7.345102 6.678570 4.606654 46 H 5.807123 6.876370 8.453257 6.377334 4.041521 47 H 5.372219 6.965025 8.864982 7.545731 5.158392 48 H 6.703003 8.111956 9.924057 8.087244 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390634 6.054385 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824662 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695201840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.22D-15 for 1857. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1513. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3113 1623. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000043 0.000000717 0.000000284 2 9 0.000000272 0.000001113 0.000000668 3 9 -0.000000463 0.000000359 -0.000000106 4 8 -0.000000176 -0.000000017 -0.000000198 5 7 0.000000729 -0.000000098 0.000000188 6 7 0.000000807 -0.000000592 0.000000314 7 7 0.000000874 -0.000000496 0.000000269 8 7 -0.000000275 0.000000067 -0.000000089 9 7 -0.000000443 -0.000002039 -0.000001165 10 6 0.000000920 -0.000000878 0.000000265 11 6 0.000000971 0.000000003 0.000000594 12 6 0.000000469 0.000000078 0.000000368 13 6 0.000000080 0.000000366 0.000000153 14 6 -0.000000198 0.000000648 0.000000191 15 6 -0.000000595 0.000000800 -0.000000012 16 6 -0.000000043 0.000000428 0.000000059 17 6 -0.000000010 0.000000267 0.000000104 18 6 -0.000000132 -0.000000063 -0.000000066 19 6 -0.000000290 -0.000001759 -0.000000909 20 6 -0.000000201 -0.000000479 -0.000000276 21 6 -0.000000021 -0.000000637 -0.000000359 22 6 -0.000000067 -0.000001051 -0.000000546 23 6 -0.000000392 -0.000001253 -0.000000752 24 6 -0.000000488 -0.000001130 -0.000000808 25 6 -0.000000393 -0.000000763 -0.000000526 26 6 0.000000000 0.000000515 0.000000281 27 6 -0.000000209 0.000000351 0.000000012 28 6 -0.000000236 0.000000514 0.000000102 29 6 -0.000000111 0.000000921 0.000000328 30 6 0.000000097 0.000001098 0.000000488 31 6 0.000000143 0.000000907 0.000000478 32 1 0.000001022 -0.000001117 0.000000107 33 1 0.000000939 0.000000165 0.000000676 34 1 -0.000000163 -0.000000163 -0.000000130 35 1 -0.000000050 0.000000929 0.000000384 36 1 0.000000047 0.000000258 0.000000143 37 1 0.000000120 -0.000000441 -0.000000132 38 1 0.000000029 -0.000001174 -0.000000502 39 1 -0.000000615 -0.000001338 -0.000000937 40 1 -0.000000528 -0.000000603 -0.000000592 41 1 -0.000000314 0.000000050 -0.000000174 42 1 -0.000000146 0.000001039 0.000000378 43 1 0.000000199 0.000001383 0.000000733 44 1 0.000000634 0.000000474 0.000000556 45 1 0.000000522 0.000000066 0.000000380 46 1 -0.000000801 0.000000541 -0.000000246 47 1 -0.000000795 0.000001028 -0.000000014 48 1 -0.000000678 0.000001002 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000606 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 0.000000030 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= 3.77D-11 DEPred=-1.58D-11 R=-2.39D+00 Trust test=-2.39D+00 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.61581533D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 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-0.00000 -0.00000 0.01324 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000111 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.796263D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979390 6.699118 2 9 0 -1.993586 10.817059 2.790058 3 9 0 2.391080 9.345645 -0.041699 4 8 0 1.083796 8.428311 4.480285 5 7 0 1.110954 11.214349 5.090828 6 7 0 2.125217 10.941052 5.939608 7 7 0 2.681777 12.650528 4.565855 8 7 0 -0.489283 7.380109 6.492278 9 7 0 3.766233 4.199925 11.972469 10 6 0 3.039713 11.827073 5.584907 11 6 0 1.460311 12.231184 4.281564 12 6 0 -0.109732 10.439016 5.114066 13 6 0 -0.053226 9.196319 4.182439 14 6 0 -1.352498 8.344418 4.379584 15 6 0 -1.369605 7.119274 3.455853 16 6 0 -1.475248 7.895612 5.810158 17 6 0 -2.183636 7.277656 8.054229 18 6 0 -0.864002 7.030442 7.772138 19 6 0 2.981161 4.681983 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110540 6.363055 10.063674 22 6 0 0.820057 5.787227 10.912891 23 6 0 2.016352 5.273841 10.389999 24 6 0 2.265935 5.345789 9.012362 25 6 0 1.325524 5.921024 8.171986 26 6 0 0.071675 9.646019 2.730613 27 6 0 1.188209 9.284996 1.974456 28 6 0 1.302800 9.709725 0.659452 29 6 0 0.338855 10.493383 0.044094 30 6 0 -0.779689 10.860659 0.785681 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997089 11.884013 6.085693 33 1 0 0.802711 12.631584 3.522669 34 1 0 0.898809 7.980883 5.329979 35 1 0 -2.210899 8.979280 4.143884 36 1 0 -2.733831 7.070000 8.960797 37 1 0 -1.020625 6.776492 10.485654 38 1 0 0.630891 5.739996 11.979864 39 1 0 3.190903 4.948759 8.607953 40 1 0 1.514032 5.969867 7.105427 41 1 0 1.960923 8.672307 2.421531 42 1 0 0.461935 10.806429 -0.986570 43 1 0 -1.566283 11.471868 0.357105 44 1 0 -0.941653 11.087916 4.835977 45 1 0 -0.251920 10.115137 6.146431 46 1 0 -0.489821 6.497030 3.635495 47 1 0 -2.264910 6.519239 3.637492 48 1 0 -1.371360 7.427247 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927238 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795710 0.000000 5 N 5.446907 3.884527 5.610135 2.852282 0.000000 6 N 5.938299 5.186480 6.196131 3.086754 1.350499 7 N 7.632939 5.326733 5.677703 4.515306 2.192189 8 N 2.556056 5.270861 7.406259 2.760692 4.384772 9 N 9.349247 12.699553 13.141907 9.011522 10.178882 10 C 7.218612 5.845118 6.183600 4.073989 2.083184 11 C 6.596201 4.019172 5.280462 3.826630 1.345701 12 C 4.088691 3.015433 5.833647 2.422627 1.446290 13 C 4.036800 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848502 15 C 3.715556 3.808706 5.597531 2.963480 5.059244 16 C 1.737249 4.233737 7.162075 2.932752 4.268477 17 C 1.714649 6.346258 9.526209 4.977268 5.927362 18 C 2.543235 6.358895 8.775636 4.072377 5.347425 19 C 8.188894 11.583014 12.242485 7.976889 9.179140 20 C 3.982879 7.642661 9.472171 4.749097 6.060094 21 C 4.699298 8.734386 10.829243 6.071734 7.053814 22 C 6.073852 9.959729 11.624693 6.958685 7.964590 23 C 6.764698 10.225750 11.204478 6.763509 8.011903 24 C 6.297186 9.316404 9.899017 5.607060 7.152092 25 C 4.981851 7.997049 8.962593 4.469181 6.128529 26 C 5.267916 2.374904 3.627062 2.359779 3.018340 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035932 4.683779 29 C 7.843983 3.617370 2.352932 4.949671 5.156108 30 C 6.931674 2.343710 3.610207 4.799895 4.715286 31 C 5.611304 1.354449 4.068829 3.688062 3.682867 32 H 8.006223 6.920100 6.824039 4.796508 3.125377 33 H 6.777310 3.412989 5.101473 4.320132 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249231 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257164 10.606046 6.041049 6.850888 37 H 4.423487 8.746144 11.360697 6.574310 7.303585 38 H 6.770154 10.822060 12.673474 7.979715 8.812368 39 H 7.122451 9.755192 9.735954 5.795241 7.480239 40 H 4.926379 7.377063 7.952767 3.622212 5.632555 41 H 6.561039 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994052 6.125552 43 H 7.374026 2.555508 4.510054 5.769469 5.444451 44 H 4.150912 2.316400 6.159086 3.361913 2.072228 45 H 3.497175 3.845950 6.772778 2.721316 2.044502 46 H 4.208565 4.651743 5.471375 2.630549 5.189757 47 H 3.463580 4.388965 6.572919 3.945718 5.962609 48 H 4.611340 3.467618 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452120 6.445468 0.000000 9 N 9.194082 11.289228 7.632528 0.000000 10 C 1.321798 1.358184 5.749142 9.975077 0.000000 11 C 2.203554 1.322365 5.676364 11.356426 2.087228 12 C 2.434862 3.603310 3.376454 10.049231 3.473816 13 C 3.298083 4.422535 2.970542 10.011832 4.295819 14 C 4.612015 5.903614 2.477601 10.051375 5.733516 15 C 5.743588 6.945543 3.172203 10.364950 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038072 8.044176 2.306734 7.760540 7.353783 18 C 5.252282 7.378223 1.378668 6.862484 6.559775 19 C 8.260731 10.412962 6.486680 1.163207 9.126257 20 C 5.642885 7.882520 2.462903 5.393134 6.868960 21 C 6.554737 8.806552 3.732655 4.832391 7.735563 22 C 7.280034 9.531829 4.877854 3.510297 8.354281 23 C 7.206602 9.422258 5.089872 2.592218 8.190300 24 C 6.385029 8.561751 4.252118 3.510859 7.372464 25 C 5.551910 7.754343 2.871215 4.833520 6.671794 26 C 4.023903 4.382673 4.427093 11.345555 4.659748 27 C 4.398061 4.502544 5.182016 11.509319 4.788067 28 C 5.483847 5.080343 6.531503 12.822276 5.635613 29 C 6.176454 5.530722 7.208145 13.915482 6.306661 30 C 5.916748 5.429097 6.690576 13.790396 6.209216 31 C 4.909436 4.874145 5.366030 12.572105 5.435010 32 H 2.101052 2.151162 6.370086 9.682595 1.081941 33 H 3.232416 2.149299 6.169750 12.299368 3.147101 34 H 3.261644 5.056525 1.907529 8.163359 4.409267 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908182 8.932336 3.350784 7.717404 8.207326 37 H 6.921446 9.124478 4.073540 5.635896 8.124779 38 H 8.109789 10.340654 5.835955 3.493170 9.151525 39 H 6.645550 8.712922 4.891964 3.494528 7.514843 40 H 5.142505 7.241843 2.525471 5.647407 6.240717 41 H 4.189399 4.576461 4.923847 10.699615 4.596008 42 H 7.124365 6.257621 8.281162 14.916467 7.132389 43 H 6.713663 6.094984 7.452701 14.704882 6.976481 44 H 3.262708 3.955246 4.086050 10.978986 4.118073 45 H 2.525013 4.187244 2.767008 9.223774 3.752450 46 H 5.647715 6.984994 2.990157 9.638248 6.683350 47 H 6.642694 7.932483 3.470411 10.546362 7.752713 48 H 6.086790 6.954804 4.179245 11.326961 6.993730 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392791 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901004 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969526 2.522589 1.504339 2.481252 17 C 7.214485 4.789555 4.817746 3.915583 4.672557 18 C 6.680888 4.387784 4.270167 3.670775 4.346705 19 C 10.393948 8.972061 8.928115 8.919971 9.263382 20 C 7.399994 5.369003 5.282847 4.933550 5.478300 21 C 8.386614 6.411870 6.528368 6.146311 6.769077 22 C 9.268711 7.491997 7.594966 7.344612 7.885200 23 C 9.275062 7.683406 7.629075 7.543387 7.934274 24 C 8.392744 6.839698 6.597973 6.599051 6.872932 25 C 7.414289 5.641196 5.342752 5.237076 5.562503 26 C 3.319163 2.518453 1.525002 2.538019 2.997949 27 C 3.751908 3.587975 2.534604 3.622778 3.664328 28 C 4.416137 4.729767 3.809702 4.770121 4.655324 29 C 4.715270 5.090069 4.354538 5.125933 5.093480 30 C 4.372315 4.400176 3.851719 4.424445 4.634197 31 C 3.676385 3.114031 2.564716 3.127938 3.614973 32 H 3.132196 4.460723 5.220261 6.637591 7.643310 33 H 1.081055 2.858750 3.601246 4.874323 5.925283 34 H 4.413561 2.665744 1.923670 2.470586 3.066011 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131659 5.747478 5.877039 4.951741 5.671680 37 H 8.625511 6.564889 6.820699 6.312894 7.046800 38 H 10.103825 8.352754 8.556519 8.275332 8.863586 39 H 8.645595 7.296873 6.939115 7.074751 7.214811 40 H 6.868856 5.155135 4.627110 4.613644 4.791230 41 H 4.046720 3.828658 2.726203 3.862673 3.817610 42 H 5.547965 6.138368 5.438428 6.176509 6.056795 43 H 5.013802 5.081043 4.701132 5.099704 5.346587 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178950 46 H 6.091054 4.227280 2.788534 2.170420 1.092464 47 H 6.849703 4.710597 3.515007 2.171285 1.092981 48 H 5.882897 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327708 5.206822 4.270279 1.429010 2.800917 24 C 5.545463 4.944574 3.764667 2.452433 2.425319 25 C 4.161917 3.764109 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756189 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546681 30 C 5.875430 8.224401 7.967952 12.731051 9.097489 31 C 4.534315 6.862765 6.616150 11.491817 7.770046 32 H 6.777148 7.955817 7.073292 8.927410 7.172795 33 H 5.731591 7.623507 7.225560 11.306802 8.092717 34 H 2.423632 4.173432 3.158320 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829014 2.741458 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187452 5.883540 4.634031 2.675956 3.408612 40 H 3.784443 4.035256 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753094 6.897771 42 H 7.643366 10.059191 9.629702 13.924448 10.616715 43 H 6.521784 8.787392 8.671919 13.627368 9.876297 44 H 3.380023 5.139820 5.009009 9.885451 6.130858 45 H 2.556541 3.927152 3.540185 8.132905 4.485792 46 H 2.766994 4.796207 4.187644 8.573817 5.083993 47 H 2.690436 4.482117 4.395358 9.435812 5.582032 48 H 3.436360 5.706862 5.403215 10.241550 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036470 9.077446 9.031274 7.922572 6.712397 27 C 8.698272 9.605495 9.359303 8.137013 7.052982 28 C 10.081524 10.988723 10.717731 9.473261 8.413854 29 C 10.846821 11.853699 11.708772 10.518612 9.377772 30 C 10.332345 11.439374 11.457456 10.361849 9.131781 31 C 8.978978 10.110005 10.189889 9.146956 7.885057 32 H 7.948454 8.400367 8.132942 7.369577 6.859090 33 H 9.105670 10.072780 10.137531 9.239079 8.180532 34 H 5.103334 5.998936 5.846432 4.729979 3.535832 35 H 6.804414 8.074363 8.403206 7.546283 6.171290 36 H 2.932194 4.252799 5.275703 5.288972 4.291938 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247785 9.040379 8.663090 7.389034 6.406327 42 H 11.923891 12.919667 12.745668 11.534802 10.415955 43 H 11.065108 12.224335 12.325167 11.275115 10.012331 44 H 7.095342 8.254078 8.567404 7.791203 6.554832 45 H 5.426131 6.526797 6.825765 6.107359 4.917498 46 H 6.440753 7.428330 7.307559 6.150630 4.920063 47 H 6.779493 7.936265 8.091759 7.127045 5.814699 48 H 7.831981 8.935014 8.935033 7.822227 6.540012 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627971 5.616669 6.436677 7.198433 7.207980 33 H 3.174172 3.707455 4.121329 4.109446 3.623709 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600774 10.033371 9.220645 37 H 8.340742 9.143962 10.514580 11.166451 10.527485 38 H 10.055764 10.629479 12.015071 12.850781 12.390346 39 H 8.144751 8.174168 9.455707 10.593239 10.578473 40 H 5.893512 6.117443 7.455317 8.467919 8.313855 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996891 4.937645 4.995529 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324187 3.653435 4.731990 5.436514 5.219839 47 H 4.007345 4.726429 5.637063 5.957006 5.402466 48 H 2.666408 3.192195 3.926364 4.232195 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472041 0.000000 33 H 3.117169 4.163172 0.000000 34 H 4.434974 5.040324 4.990453 0.000000 35 H 2.835357 7.123707 4.775676 3.474753 0.000000 36 H 7.860922 8.760493 8.544682 5.216189 5.207827 37 H 9.150398 8.403801 9.278460 5.631675 6.818143 38 H 11.044746 9.155407 10.910897 7.022416 8.942668 39 H 9.441236 7.423576 9.517845 5.019221 8.084088 40 H 7.126866 6.494810 7.597408 2.752253 5.630490 41 H 3.369651 5.280825 4.269641 3.172574 4.523807 42 H 3.390748 7.979687 4.876531 6.933496 6.066636 43 H 2.136503 7.996104 4.120420 6.556915 4.579107 44 H 2.813042 5.156232 2.674041 3.644859 2.556623 45 H 4.109389 4.602900 3.785351 2.558478 3.022906 46 H 4.246922 7.426669 6.270256 2.646014 3.063027 47 H 4.426128 8.601577 6.839901 3.874279 2.512201 48 H 3.062287 7.887488 5.749384 3.741838 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312231 0.000000 38 H 4.712222 2.456521 0.000000 39 H 6.302907 4.960175 4.306913 0.000000 40 H 4.764140 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804193 10.086088 7.324581 5.426028 42 H 11.096123 12.249502 13.922130 11.567819 9.485760 43 H 9.734635 11.177289 13.144217 11.543754 9.235810 44 H 6.030729 7.107283 9.061362 8.306327 6.113527 45 H 4.832536 5.528681 7.345077 6.678591 4.606682 46 H 5.807127 6.876375 8.453260 6.377320 4.041504 47 H 5.372226 6.965038 8.864991 7.545713 5.158371 48 H 6.703007 8.111958 9.924058 8.087235 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538488 0.000000 45 H 4.566542 7.201887 6.089709 1.771813 0.000000 46 H 3.494522 6.390637 6.054388 4.766712 4.410452 47 H 4.896113 6.870053 5.981434 4.905119 4.824665 48 H 3.557314 5.128276 4.538818 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693214477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000014 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1470. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2820 2699. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000023 0.000000708 0.000000333 2 9 0.000000346 0.000001088 0.000000672 3 9 -0.000000423 0.000000343 -0.000000118 4 8 -0.000000126 -0.000000073 -0.000000032 5 7 0.000000657 -0.000000253 0.000000505 6 7 0.000000673 -0.000000524 0.000000060 7 7 0.000001228 -0.000000492 0.000000516 8 7 -0.000000159 0.000000060 -0.000000113 9 7 -0.000000413 -0.000002047 -0.000001144 10 6 0.000000944 -0.000000718 0.000000207 11 6 0.000000840 -0.000000227 0.000000441 12 6 0.000000522 0.000000255 0.000000385 13 6 0.000000004 0.000000306 0.000000164 14 6 -0.000000174 0.000000662 0.000000170 15 6 -0.000000660 0.000000819 -0.000000040 16 6 -0.000000153 0.000000447 0.000000159 17 6 -0.000000069 0.000000261 0.000000114 18 6 -0.000000141 -0.000000035 -0.000000154 19 6 -0.000000378 -0.000001707 -0.000000970 20 6 -0.000000184 -0.000000491 -0.000000340 21 6 -0.000000068 -0.000000656 -0.000000278 22 6 -0.000000135 -0.000001049 -0.000000497 23 6 -0.000000258 -0.000001321 -0.000000751 24 6 -0.000000429 -0.000001136 -0.000000757 25 6 -0.000000400 -0.000000705 -0.000000586 26 6 -0.000000040 0.000000545 0.000000171 27 6 -0.000000214 0.000000345 0.000000027 28 6 -0.000000264 0.000000545 0.000000072 29 6 -0.000000110 0.000000901 0.000000328 30 6 0.000000075 0.000001093 0.000000554 31 6 0.000000117 0.000000902 0.000000467 32 1 0.000000993 -0.000001129 0.000000112 33 1 0.000000875 0.000000228 0.000000574 34 1 -0.000000172 -0.000000115 -0.000000181 35 1 -0.000000020 0.000000934 0.000000384 36 1 0.000000008 0.000000278 0.000000116 37 1 0.000000129 -0.000000484 -0.000000128 38 1 0.000000008 -0.000001184 -0.000000498 39 1 -0.000000608 -0.000001315 -0.000000952 40 1 -0.000000503 -0.000000601 -0.000000557 41 1 -0.000000336 0.000000061 -0.000000175 42 1 -0.000000147 0.000001051 0.000000360 43 1 0.000000205 0.000001390 0.000000721 44 1 0.000000642 0.000000456 0.000000600 45 1 0.000000529 0.000000036 0.000000307 46 1 -0.000000781 0.000000534 -0.000000236 47 1 -0.000000774 0.000001034 -0.000000023 48 1 -0.000000678 0.000000980 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002047 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000028 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= -4.68D-11 DEPred=-6.80D-12 R= 6.89D+00 Trust test= 6.89D+00 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-1.42118759D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235426D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-6.115074D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979386 6.699118 2 9 0 -1.993587 10.817063 2.790059 3 9 0 2.391072 9.345639 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110960 11.214344 5.090830 6 7 0 2.125212 10.941048 5.939623 7 7 0 2.681801 12.650504 4.565857 8 7 0 -0.489285 7.380114 6.492279 9 7 0 3.766241 4.199940 11.972470 10 6 0 3.039719 11.827057 5.584922 11 6 0 1.460334 12.231167 4.281558 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277651 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681995 11.262305 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110552 6.363031 10.063671 22 6 0 0.820047 5.787206 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265951 5.345823 9.012366 25 6 0 1.325537 5.921054 8.171990 26 6 0 0.071671 9.646019 2.730611 27 6 0 1.188203 9.284994 1.974452 28 6 0 1.302793 9.709722 0.659448 29 6 0 0.338849 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883995 6.085717 33 1 0 0.802745 12.631563 3.522651 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979286 4.143888 36 1 0 -2.733835 7.069992 8.960795 37 1 0 -1.020648 6.776444 10.485649 38 1 0 0.630872 5.739955 11.979858 39 1 0 3.190929 4.948815 8.607959 40 1 0 1.514055 5.969916 7.105433 41 1 0 1.960916 8.672303 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566287 11.471870 0.357105 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489830 6.497034 3.635493 47 1 0 -2.264919 6.519245 3.637494 48 1 0 -1.371370 7.427252 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927243 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795711 0.000000 5 N 5.446913 3.884533 5.610138 2.852276 0.000000 6 N 5.938295 5.186486 6.196151 3.086756 1.350499 7 N 7.632946 5.326746 5.677700 4.515292 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349247 12.699551 13.141906 9.011520 10.178868 10 C 7.218611 5.845128 6.183616 4.073984 2.083185 11 C 6.596212 4.019183 5.280449 3.826615 1.345701 12 C 4.088699 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848501 15 C 3.715551 3.808705 5.597530 2.963482 5.059244 16 C 1.737249 4.233738 7.162075 2.932752 4.268475 17 C 1.714648 6.346261 9.526209 4.977269 5.927366 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242484 7.976887 9.179127 20 C 3.982879 7.642662 9.472171 4.749097 6.060088 21 C 4.699297 8.734395 10.829251 6.071742 7.053827 22 C 6.073851 9.959736 11.624699 6.958691 7.964597 23 C 6.764699 10.225749 11.204477 6.763508 8.011892 24 C 6.297188 9.316396 9.899009 5.607050 7.152062 25 C 4.981853 7.997041 8.962584 4.469169 6.128500 26 C 5.267919 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611308 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920110 6.824063 4.796505 3.125377 33 H 6.777328 3.413002 5.101442 4.320112 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746160 11.360711 6.574325 7.303614 38 H 6.770153 10.822071 12.673485 7.979725 8.812385 39 H 7.122453 9.755179 9.735939 5.795224 7.480195 40 H 4.926382 7.377048 7.952750 3.622187 5.632507 41 H 6.561040 4.513746 2.589579 2.251080 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150927 2.316398 6.159082 3.361913 2.072229 45 H 3.497180 3.845946 6.772780 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463572 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452109 6.445456 0.000000 9 N 9.194060 11.289196 7.632529 0.000000 10 C 1.321798 1.358184 5.749128 9.975045 0.000000 11 C 2.203554 1.322366 5.676356 11.356405 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298086 4.422531 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733514 15 C 5.743590 6.945539 3.172206 10.364955 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038065 8.044177 2.306733 7.760541 7.353777 18 C 5.252272 7.378216 1.378668 6.862484 6.559763 19 C 8.260711 10.412933 6.486681 1.163207 9.126227 20 C 5.642871 7.882506 2.462903 5.393135 6.868942 21 C 6.554742 8.806560 3.732658 4.832391 7.735566 22 C 7.280034 9.531830 4.877856 3.510297 8.354278 23 C 7.206583 9.422233 5.089873 2.592217 8.190273 24 C 6.384990 8.561702 4.252117 3.510859 7.372414 25 C 5.551871 7.754298 2.871213 4.833520 6.671747 26 C 4.023915 4.382675 4.427092 11.345554 4.659757 27 C 4.398077 4.502541 5.182016 11.509318 4.788078 28 C 5.483865 5.080344 6.531503 12.822274 5.635629 29 C 6.176471 5.530730 7.208145 13.915481 6.306679 30 C 5.916762 5.429109 6.690577 13.790394 6.209232 31 C 4.909447 4.874155 5.366030 12.572103 5.435022 32 H 2.101052 2.151162 6.370070 9.682554 1.081941 33 H 3.232416 2.149299 6.169745 12.299350 3.147101 34 H 3.261639 5.056509 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908175 8.932340 3.350784 7.717407 8.207320 37 H 6.921467 9.124508 4.073545 5.635895 8.124801 38 H 8.109800 10.340668 5.835957 3.493170 9.151534 39 H 6.645496 8.712853 4.891962 3.494528 7.514774 40 H 5.142448 7.241777 2.525467 5.647407 6.240649 41 H 4.189414 4.576451 4.923846 10.699614 4.596015 42 H 7.124383 6.257630 8.281162 14.916465 7.132408 43 H 6.713676 6.094999 7.452702 14.704881 6.976498 44 H 3.262706 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752448 46 H 5.647718 6.984985 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470413 10.546368 7.752711 48 H 6.086796 6.954802 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789563 4.817748 3.915583 4.672554 18 C 6.680886 4.387788 4.270168 3.670775 4.346705 19 C 10.393929 8.972060 8.928114 8.919972 9.263386 20 C 7.399986 5.369005 5.282848 4.933551 5.478302 21 C 8.386628 6.411887 6.528378 6.146314 6.769076 22 C 9.268717 7.492010 7.594974 7.344615 7.885200 23 C 9.275046 7.683406 7.629075 7.543388 7.934278 24 C 8.392707 6.839684 6.597965 6.599050 6.872940 25 C 7.414253 5.641181 5.342742 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751897 3.587976 2.534604 3.622778 3.664327 28 C 4.416128 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093479 30 C 4.372320 4.400175 3.851719 4.424445 4.634195 31 C 3.676390 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874321 5.925275 34 H 4.413546 2.665743 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747487 5.877041 4.951741 5.671676 37 H 8.625544 6.564919 6.820716 6.312899 7.046796 38 H 10.103844 8.352774 8.556531 8.275335 8.863584 39 H 8.645539 7.296849 6.939100 7.074749 7.214822 40 H 6.868800 5.155106 4.627091 4.613640 4.791243 41 H 4.046703 3.828658 2.726203 3.862673 3.817610 42 H 5.547964 6.138367 5.438428 6.176510 6.056794 43 H 5.013811 5.081042 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732846 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764667 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519816 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907454 9.546682 30 C 5.875430 8.224403 7.967953 12.731050 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955806 7.073275 8.927371 7.172772 33 H 5.731593 7.623520 7.225563 11.306786 8.092713 34 H 2.423631 4.173432 3.158320 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888079 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616715 43 H 6.521785 8.787394 8.671920 13.627367 9.876298 44 H 3.380031 5.139835 5.009019 9.885453 6.130865 45 H 2.556541 3.927159 3.540190 8.132906 4.485797 46 H 2.766994 4.796204 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435817 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036478 9.077453 9.031273 7.922563 6.712388 27 C 8.698280 9.605502 9.359302 8.137004 7.052973 28 C 10.081531 10.988730 10.717730 9.473253 8.413846 29 C 10.846830 11.853706 11.708772 10.518604 9.377764 30 C 10.332354 11.439381 11.457456 10.361841 9.131773 31 C 8.978987 10.110013 10.189889 9.146948 7.885049 32 H 7.948451 8.400357 8.132907 7.369519 6.859037 33 H 9.105688 10.072791 10.137518 9.239046 8.180501 34 H 5.103341 5.998941 5.846432 4.729970 3.535821 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932191 4.252797 5.275705 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663089 7.389025 6.406318 42 H 11.923899 12.919674 12.745668 11.534794 10.415947 43 H 11.065117 12.224342 12.325167 11.275107 10.012324 44 H 7.095363 8.254095 8.567408 7.791193 6.554822 45 H 5.426150 6.526813 6.825768 6.107348 4.917485 46 H 6.440751 7.428331 7.307564 6.150640 4.920073 47 H 6.779487 7.936261 8.091764 7.127057 5.814710 48 H 7.831981 8.935015 8.935037 7.822234 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627983 5.616685 6.436699 7.198457 7.208000 33 H 3.174157 3.707429 4.121303 4.109429 3.623703 34 H 3.195863 3.611649 4.996593 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220648 37 H 8.340758 9.143977 10.514595 11.166466 10.527501 38 H 10.055776 10.629490 12.015082 12.850792 12.390357 39 H 8.144736 8.174152 9.455692 10.593224 10.578460 40 H 5.893494 6.117424 7.455300 8.467903 8.313840 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995524 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653433 4.731987 5.436512 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163172 0.000000 34 H 4.434974 5.040313 4.990437 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760482 8.544699 5.216189 5.207827 37 H 9.150415 8.403819 9.278498 5.631688 6.818149 38 H 11.044757 9.155411 10.910920 7.022425 8.942672 39 H 9.441222 7.423498 9.517794 5.019207 8.084084 40 H 7.126851 6.494737 7.597357 2.752230 5.630485 41 H 3.369651 5.280839 4.269611 3.172575 4.523807 42 H 3.390748 7.979713 4.876513 6.933496 6.066637 43 H 2.136503 7.996124 4.120423 6.556915 4.579108 44 H 2.813039 5.156231 2.674049 3.644859 2.556626 45 H 4.109387 4.602896 3.785355 2.558479 3.022900 46 H 4.246920 7.426668 6.270242 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749374 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312219 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302913 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804208 10.086099 7.324564 5.426007 42 H 11.096124 12.249517 13.922141 11.567805 9.485745 43 H 9.734638 11.177305 13.144229 11.543740 9.235796 44 H 6.030745 7.107317 9.061386 8.306308 6.113505 45 H 4.832543 5.528714 7.345100 6.678571 4.606655 46 H 5.807123 6.876371 8.453258 6.377334 4.041521 47 H 5.372219 6.965025 8.864983 7.545730 5.158392 48 H 6.703003 8.111956 9.924057 8.087244 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390634 6.054385 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824662 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695049236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000012 -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 3315. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1863. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2613 448. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000045 0.000000721 0.000000300 2 9 0.000000285 0.000001107 0.000000665 3 9 -0.000000453 0.000000355 -0.000000108 4 8 -0.000000156 -0.000000022 -0.000000178 5 7 0.000000727 -0.000000153 0.000000278 6 7 0.000000766 -0.000000608 0.000000261 7 7 0.000000974 -0.000000544 0.000000400 8 7 -0.000000239 0.000000061 -0.000000083 9 7 -0.000000470 -0.000002020 -0.000001191 10 6 0.000000944 -0.000000773 0.000000185 11 6 0.000000908 -0.000000013 0.000000524 12 6 0.000000475 0.000000144 0.000000367 13 6 0.000000052 0.000000338 0.000000157 14 6 -0.000000198 0.000000648 0.000000180 15 6 -0.000000613 0.000000804 -0.000000017 16 6 -0.000000057 0.000000426 0.000000089 17 6 -0.000000014 0.000000272 0.000000095 18 6 -0.000000128 -0.000000062 -0.000000086 19 6 -0.000000126 -0.000001861 -0.000000755 20 6 -0.000000189 -0.000000487 -0.000000277 21 6 -0.000000048 -0.000000619 -0.000000396 22 6 -0.000000200 -0.000000994 -0.000000492 23 6 -0.000000422 -0.000001235 -0.000000807 24 6 -0.000000458 -0.000001124 -0.000000932 25 6 -0.000000444 -0.000000729 -0.000000551 26 6 -0.000000004 0.000000525 0.000000258 27 6 -0.000000210 0.000000350 0.000000020 28 6 -0.000000243 0.000000525 0.000000098 29 6 -0.000000113 0.000000918 0.000000333 30 6 0.000000096 0.000001095 0.000000501 31 6 0.000000138 0.000000906 0.000000478 32 1 0.000001014 -0.000001132 0.000000115 33 1 0.000000915 0.000000181 0.000000656 34 1 -0.000000167 -0.000000157 -0.000000140 35 1 -0.000000046 0.000000929 0.000000386 36 1 0.000000042 0.000000265 0.000000133 37 1 0.000000140 -0.000000447 -0.000000127 38 1 0.000000042 -0.000001174 -0.000000474 39 1 -0.000000596 -0.000001360 -0.000000934 40 1 -0.000000523 -0.000000619 -0.000000572 41 1 -0.000000317 0.000000050 -0.000000172 42 1 -0.000000146 0.000001042 0.000000374 43 1 0.000000199 0.000001384 0.000000731 44 1 0.000000640 0.000000461 0.000000568 45 1 0.000000527 0.000000059 0.000000367 46 1 -0.000000793 0.000000537 -0.000000243 47 1 -0.000000788 0.000001031 -0.000000017 48 1 -0.000000677 0.000000998 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 RMS 0.000000606 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 0.000000036 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= 3.50D-11 DEPred=-6.12D-12 R=-5.73D+00 Trust test=-5.73D+00 RLast= 5.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-2.52787567D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 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-0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 0.00000 0.00000 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D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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=-1.076148D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979389 6.699117 2 9 0 -1.993586 10.817057 2.790058 3 9 0 2.391082 9.345649 -0.041698 4 8 0 1.083796 8.428310 4.480285 5 7 0 1.110952 11.214349 5.090829 6 7 0 2.125216 10.941050 5.939607 7 7 0 2.681773 12.650532 4.565859 8 7 0 -0.489283 7.380107 6.492276 9 7 0 3.766232 4.199925 11.972469 10 6 0 3.039711 11.827074 5.584908 11 6 0 1.460306 12.231187 4.281568 12 6 0 -0.109733 10.439015 5.114067 13 6 0 -0.053226 9.196318 4.182439 14 6 0 -1.352498 8.344417 4.379583 15 6 0 -1.369603 7.119273 3.455852 16 6 0 -1.475248 7.895610 5.810156 17 6 0 -2.183636 7.277656 8.054228 18 6 0 -0.864002 7.030441 7.772137 19 6 0 2.981161 4.681982 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110535 6.363066 10.063675 22 6 0 0.820062 5.787237 10.912892 23 6 0 2.016352 5.273841 10.389998 24 6 0 2.265930 5.345778 9.012361 25 6 0 1.325519 5.921014 8.171984 26 6 0 0.071675 9.646019 2.730613 27 6 0 1.188210 9.284998 1.974456 28 6 0 1.302801 9.709728 0.659453 29 6 0 0.338856 10.493384 0.044095 30 6 0 -0.779688 10.860659 0.785681 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997087 11.884013 6.085692 33 1 0 0.802705 12.631589 3.522675 34 1 0 0.898810 7.980882 5.329979 35 1 0 -2.210899 8.979278 4.143883 36 1 0 -2.733830 7.070001 8.960797 37 1 0 -1.020615 6.776511 10.485655 38 1 0 0.630900 5.740014 11.979866 39 1 0 3.190894 4.948740 8.607951 40 1 0 1.514023 5.969849 7.105424 41 1 0 1.960924 8.672309 2.421531 42 1 0 0.461936 10.806432 -0.986569 43 1 0 -1.566283 11.471868 0.357106 44 1 0 -0.941655 11.087914 4.835977 45 1 0 -0.251921 10.115135 6.146431 46 1 0 -0.489819 6.497029 3.635494 47 1 0 -2.264908 6.519236 3.637489 48 1 0 -1.371357 7.427246 2.407449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927237 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795710 0.000000 5 N 5.446905 3.884526 5.610134 2.852282 0.000000 6 N 5.938298 5.186479 6.196128 3.086752 1.350499 7 N 7.632936 5.326732 5.677704 4.515308 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384772 9 N 9.349247 12.699553 13.141907 9.011523 10.178882 10 C 7.218610 5.845118 6.183598 4.073989 2.083184 11 C 6.596198 4.019172 5.280465 3.826633 1.345701 12 C 4.088689 3.015433 5.833647 2.422628 1.446290 13 C 4.036800 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439817 3.848502 15 C 3.715557 3.808707 5.597531 2.963480 5.059245 16 C 1.737249 4.233736 7.162075 2.932752 4.268476 17 C 1.714649 6.346256 9.526209 4.977267 5.927360 18 C 2.543235 6.358894 8.775636 4.072376 5.347424 19 C 8.188894 11.583014 12.242485 7.976889 9.179140 20 C 3.982879 7.642660 9.472171 4.749097 6.060093 21 C 4.699298 8.734382 10.829240 6.071730 7.053806 22 C 6.073852 9.959725 11.624691 6.958682 7.964582 23 C 6.764698 10.225749 11.204478 6.763509 8.011903 24 C 6.297186 9.316406 9.899020 5.607063 7.152098 25 C 4.981851 7.997052 8.962596 4.469185 6.128536 26 C 5.267916 2.374904 3.627062 2.359779 3.018340 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035932 4.683779 29 C 7.843983 3.617370 2.352932 4.949671 5.156108 30 C 6.931673 2.343710 3.610207 4.799895 4.715285 31 C 5.611304 1.354449 4.068829 3.688062 3.682867 32 H 8.006221 6.920099 6.824035 4.796507 3.125377 33 H 6.777307 3.412989 5.101480 4.320136 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249232 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257163 10.606046 6.041049 6.850885 37 H 4.423488 8.746136 11.360692 6.574303 7.303570 38 H 6.770154 10.822055 12.673470 7.979710 8.812356 39 H 7.122450 9.755196 9.735960 5.795247 7.480251 40 H 4.926378 7.377068 7.952774 3.622221 5.632570 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994052 6.125552 43 H 7.374025 2.555508 4.510054 5.769469 5.444450 44 H 4.150909 2.316400 6.159086 3.361913 2.072228 45 H 3.497173 3.845950 6.772778 2.721316 2.044502 46 H 4.208566 4.651744 5.471377 2.630548 5.189757 47 H 3.463582 4.388965 6.572920 3.945718 5.962609 48 H 4.611342 3.467619 4.882064 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452120 6.445468 0.000000 9 N 9.194082 11.289229 7.632528 0.000000 10 C 1.321798 1.358184 5.749142 9.975078 0.000000 11 C 2.203554 1.322366 5.676364 11.356427 2.087228 12 C 2.434862 3.603310 3.376454 10.049231 3.473816 13 C 3.298082 4.422536 2.970542 10.011832 4.295818 14 C 4.612015 5.903615 2.477601 10.051375 5.733516 15 C 5.743587 6.945544 3.172203 10.364949 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038070 8.044173 2.306734 7.760540 7.353781 18 C 5.252281 7.378222 1.378668 6.862484 6.559774 19 C 8.260731 10.412963 6.486681 1.163207 9.126258 20 C 5.642884 7.882520 2.462903 5.393134 6.868959 21 C 6.554728 8.806543 3.732654 4.832391 7.735553 22 C 7.280026 9.531821 4.877854 3.510297 8.354273 23 C 7.206601 9.422259 5.089872 2.592218 8.190300 24 C 6.385036 8.561760 4.252119 3.510859 7.372473 25 C 5.551918 7.754353 2.871216 4.833520 6.671804 26 C 4.023902 4.382674 4.427092 11.345555 4.659747 27 C 4.398058 4.502545 5.182016 11.509320 4.788065 28 C 5.483844 5.080344 6.531503 12.822276 5.635611 29 C 6.176451 5.530722 7.208145 13.915483 6.306659 30 C 5.916746 5.429097 6.690576 13.790396 6.209214 31 C 4.909435 4.874145 5.366030 12.572105 5.435008 32 H 2.101052 2.151162 6.370087 9.682596 1.081941 33 H 3.232416 2.149299 6.169751 12.299369 3.147101 34 H 3.261644 5.056527 1.907529 8.163359 4.409268 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908180 8.932333 3.350784 7.717404 8.207323 37 H 6.921430 9.124461 4.073539 5.635896 8.124762 38 H 8.109777 10.340640 5.835954 3.493171 9.151511 39 H 6.645563 8.712939 4.891965 3.494528 7.514860 40 H 5.142522 7.241861 2.525473 5.647407 6.240735 41 H 4.189396 4.576464 4.923847 10.699616 4.596006 42 H 7.124362 6.257622 8.281162 14.916467 7.132387 43 H 6.713662 6.094983 7.452701 14.704882 6.976479 44 H 3.262708 3.955245 4.086050 10.978985 4.118073 45 H 2.525014 4.187243 2.767007 9.223773 3.752451 46 H 5.647714 6.984996 2.990156 9.638248 6.683350 47 H 6.642693 7.932484 3.470410 10.546362 7.752713 48 H 6.086788 6.954805 4.179245 11.326961 6.993730 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392792 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901006 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969525 2.522588 1.504339 2.481252 17 C 7.214482 4.789552 4.817745 3.915583 4.672559 18 C 6.680886 4.387782 4.270166 3.670775 4.346705 19 C 10.393949 8.972061 8.928115 8.919971 9.263382 20 C 7.399993 5.369001 5.282846 4.933550 5.478300 21 C 8.386605 6.411862 6.528364 6.146310 6.769079 22 C 9.268703 7.491991 7.594963 7.344611 7.885201 23 C 9.275062 7.683405 7.629074 7.543387 7.934274 24 C 8.392752 6.839702 6.597976 6.599052 6.872931 25 C 7.414297 5.641201 5.342755 5.237076 5.562501 26 C 3.319165 2.518453 1.525002 2.538019 2.997950 27 C 3.751911 3.587975 2.534604 3.622778 3.664329 28 C 4.416139 4.729767 3.809702 4.770121 4.655325 29 C 4.715272 5.090069 4.354538 5.125933 5.093481 30 C 4.372316 4.400176 3.851719 4.424445 4.634197 31 C 3.676386 3.114031 2.564716 3.127938 3.614974 32 H 3.132195 4.460723 5.220260 6.637591 7.643309 33 H 1.081055 2.858750 3.601248 4.874324 5.925286 34 H 4.413563 2.665744 1.923670 2.470586 3.066010 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131655 5.747476 5.877038 4.951741 5.671681 37 H 8.625495 6.564876 6.820692 6.312891 7.046802 38 H 10.103813 8.352745 8.556514 8.275330 8.863588 39 H 8.645609 7.296881 6.939120 7.074753 7.214809 40 H 6.868872 5.155146 4.627118 4.613646 4.791227 41 H 4.046724 3.828657 2.726203 3.862673 3.817611 42 H 5.547967 6.138368 5.438428 6.176510 6.056796 43 H 5.013802 5.081043 4.701132 5.099703 5.346587 44 H 2.717326 1.091099 2.189647 2.811381 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178950 46 H 6.091057 4.227280 2.788534 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882899 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597312 2.535712 1.469441 4.229928 0.000000 21 C 4.722664 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452352 2.424894 23 C 6.327708 5.206822 4.270279 1.429011 2.800917 24 C 5.545463 4.944573 3.764667 2.452433 2.425319 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290604 6.763101 27 C 4.872063 7.236187 6.550397 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745428 29 C 6.579276 8.992559 8.553448 12.907455 9.546681 30 C 5.875430 8.224400 7.967951 12.731051 9.097488 31 C 4.534315 6.862764 6.616149 11.491817 7.770045 32 H 6.777148 7.955815 7.073291 8.927411 7.172795 33 H 5.731591 7.623503 7.225558 11.306802 8.092715 34 H 2.423632 4.173432 3.158319 7.100100 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829013 2.741459 2.729870 4.583061 2.163391 38 H 6.866424 5.069180 4.648109 2.675454 3.408064 39 H 6.187453 5.883539 4.634031 2.675956 3.408612 40 H 3.784444 4.035254 2.687819 4.592467 2.152602 41 H 4.888079 7.130898 6.269364 9.753095 6.897771 42 H 7.643366 10.059191 9.629701 13.924449 10.616715 43 H 6.521784 8.787391 8.671918 13.627368 9.876296 44 H 3.380022 5.139817 5.009007 9.885450 6.130856 45 H 2.556540 3.927149 3.540183 8.132904 4.485790 46 H 2.766994 4.796208 4.187644 8.573817 5.083993 47 H 2.690436 4.482119 4.395359 9.435812 5.582033 48 H 3.436360 5.706863 5.403216 10.241550 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036466 9.077443 9.031273 7.922574 6.712400 27 C 8.698269 9.605493 9.359303 8.137016 7.052985 28 C 10.081520 10.988720 10.717731 9.473264 8.413858 29 C 10.846818 11.853696 11.708772 10.518615 9.377775 30 C 10.332341 11.439371 11.457456 10.361851 9.131784 31 C 8.978974 10.110002 10.189889 9.146958 7.885060 32 H 7.948444 8.400358 8.132942 7.369587 6.859100 33 H 9.105661 10.072773 10.137530 9.239086 8.180540 34 H 5.103331 5.998933 5.846432 4.729982 3.535836 35 H 6.804413 8.074362 8.403206 7.546283 6.171291 36 H 2.932196 4.252799 5.275702 5.288970 4.291936 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875421 3.411257 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247782 9.040376 8.663090 7.389037 6.406331 42 H 11.923888 12.919664 12.745668 11.534805 10.415958 43 H 11.065105 12.224332 12.325167 11.275117 10.012334 44 H 7.095334 8.254072 8.567403 7.791207 6.554836 45 H 5.426123 6.526790 6.825764 6.107363 4.917503 46 H 6.440754 7.428332 7.307559 6.150628 4.920060 47 H 6.779496 7.936267 8.091760 7.127043 5.814695 48 H 7.831982 8.935015 8.935033 7.822226 6.540011 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627969 5.616666 6.436674 7.198430 7.207978 33 H 3.174176 3.707461 4.121336 4.109451 3.623713 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600774 10.033371 9.220645 37 H 8.340735 9.143956 10.514574 11.166445 10.527479 38 H 10.055760 10.629475 12.015067 12.850776 12.390341 39 H 8.144757 8.174174 9.455713 10.593244 10.578479 40 H 5.893519 6.117450 7.455324 8.467925 8.313861 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996891 4.937644 4.995529 4.059899 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324187 3.653436 4.731991 5.436516 5.219839 47 H 4.007345 4.726430 5.637063 5.957006 5.402466 48 H 2.666408 3.192195 3.926365 4.232196 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472040 0.000000 33 H 3.117172 4.163172 0.000000 34 H 4.434974 5.040324 4.990457 0.000000 35 H 2.835357 7.123707 4.775676 3.474753 0.000000 36 H 7.860921 8.760490 8.544678 5.216188 5.207827 37 H 9.150392 8.403784 9.278444 5.631670 6.818140 38 H 11.044741 9.155393 10.910884 7.022412 8.942667 39 H 9.441241 7.423594 9.517859 5.019227 8.084090 40 H 7.126872 6.494829 7.597423 2.752262 5.630492 41 H 3.369651 5.280822 4.269647 3.172574 4.523807 42 H 3.390748 7.979684 4.876536 6.933496 6.066636 43 H 2.136503 7.996102 4.120423 6.556915 4.579106 44 H 2.813042 5.156232 2.674039 3.644859 2.556623 45 H 4.109389 4.602900 3.785350 2.558478 3.022907 46 H 4.246923 7.426668 6.270260 2.646013 3.063027 47 H 4.426128 8.601576 6.839904 3.874279 2.512201 48 H 3.062288 7.887487 5.749388 3.741838 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312235 0.000000 38 H 4.712224 2.456521 0.000000 39 H 6.302904 4.960175 4.306913 0.000000 40 H 4.764137 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804188 10.086084 7.324587 5.426035 42 H 11.096122 12.249496 13.922125 11.567825 9.485767 43 H 9.734635 11.177282 13.144212 11.543759 9.235816 44 H 6.030726 7.107270 9.061352 8.306335 6.113537 45 H 4.832532 5.528668 7.345068 6.678599 4.606693 46 H 5.807128 6.876378 8.453262 6.377317 4.041499 47 H 5.372228 6.965043 8.864996 7.545709 5.158364 48 H 6.703009 8.111959 9.924059 8.087233 5.702665 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538488 0.000000 45 H 4.566542 7.201887 6.089709 1.771813 0.000000 46 H 3.494523 6.390638 6.054389 4.766711 4.410452 47 H 4.896114 6.870054 5.981434 4.905118 4.824665 48 H 3.557314 5.128277 4.538819 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693220469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000019 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 3.33D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2865 2405. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2213 1157. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000034 0.000000713 0.000000317 2 9 0.000000352 0.000001087 0.000000667 3 9 -0.000000422 0.000000340 -0.000000118 4 8 -0.000000141 -0.000000066 -0.000000022 5 7 0.000000765 -0.000000130 0.000000480 6 7 0.000000641 -0.000000570 0.000000073 7 7 0.000001125 -0.000000445 0.000000409 8 7 -0.000000149 0.000000042 -0.000000060 9 7 -0.000000369 -0.000002077 -0.000001104 10 6 0.000000939 -0.000000785 0.000000284 11 6 0.000000797 -0.000000260 0.000000407 12 6 0.000000523 0.000000262 0.000000387 13 6 0.000000005 0.000000286 0.000000161 14 6 -0.000000166 0.000000653 0.000000154 15 6 -0.000000667 0.000000825 -0.000000043 16 6 -0.000000216 0.000000475 0.000000142 17 6 -0.000000026 0.000000260 0.000000104 18 6 -0.000000118 -0.000000046 -0.000000147 19 6 -0.000000536 -0.000001608 -0.000001111 20 6 -0.000000196 -0.000000477 -0.000000384 21 6 -0.000000028 -0.000000678 -0.000000248 22 6 -0.000000059 -0.000001083 -0.000000517 23 6 -0.000000234 -0.000001333 -0.000000747 24 6 -0.000000439 -0.000001144 -0.000000654 25 6 -0.000000385 -0.000000717 -0.000000550 26 6 -0.000000028 0.000000538 0.000000177 27 6 -0.000000221 0.000000344 0.000000039 28 6 -0.000000264 0.000000551 0.000000059 29 6 -0.000000102 0.000000895 0.000000326 30 6 0.000000063 0.000001098 0.000000565 31 6 0.000000113 0.000000904 0.000000463 32 1 0.000001032 -0.000001123 0.000000132 33 1 0.000000925 0.000000208 0.000000623 34 1 -0.000000164 -0.000000108 -0.000000192 35 1 -0.000000019 0.000000933 0.000000390 36 1 -0.000000013 0.000000275 0.000000124 37 1 0.000000112 -0.000000488 -0.000000122 38 1 0.000000001 -0.000001184 -0.000000525 39 1 -0.000000627 -0.000001300 -0.000000953 40 1 -0.000000494 -0.000000601 -0.000000564 41 1 -0.000000341 0.000000061 -0.000000174 42 1 -0.000000148 0.000001052 0.000000359 43 1 0.000000206 0.000001391 0.000000718 44 1 0.000000642 0.000000450 0.000000614 45 1 0.000000525 0.000000035 0.000000302 46 1 -0.000000779 0.000000534 -0.000000235 47 1 -0.000000772 0.000001033 -0.000000024 48 1 -0.000000678 0.000000976 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000605 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 0.000000034 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= -5.00D-12 DEPred=-1.08D-11 R= 4.65D-01 Trust test= 4.65D-01 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-2.33879524D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 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0.00684 D84 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11695 -0.00000 0.00000 -0.00000 -0.00000 -3.11695 D88 0.01525 -0.00000 0.00000 -0.00000 -0.00000 0.01525 D89 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D91 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D92 -3.13162 -0.00000 0.00000 -0.00000 -0.00000 -3.13162 D93 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D94 0.00358 -0.00000 0.00000 -0.00000 -0.00000 0.00358 D95 -0.00368 -0.00000 0.00000 0.00000 0.00000 -0.00368 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13291 -0.00000 0.00000 0.00000 0.00000 -3.13291 D99 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D100 0.00489 -0.00000 0.00000 0.00000 0.00000 0.00489 D101 -3.12897 -0.00000 0.00000 0.00000 0.00000 -3.12897 D102 0.01324 -0.00000 0.00000 0.00000 0.00000 0.01324 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-1.018826D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965473 7.979386 6.699118 2 9 0 -1.993587 10.817062 2.790058 3 9 0 2.391072 9.345639 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110959 11.214344 5.090830 6 7 0 2.125212 10.941048 5.939623 7 7 0 2.681800 12.650505 4.565857 8 7 0 -0.489284 7.380114 6.492279 9 7 0 3.766240 4.199939 11.972470 10 6 0 3.039719 11.827058 5.584922 11 6 0 1.460333 12.231167 4.281558 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277651 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981167 4.681994 11.262305 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110551 6.363032 10.063671 22 6 0 0.820047 5.787207 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265950 5.345821 9.012366 25 6 0 1.325537 5.921053 8.171990 26 6 0 0.071671 9.646019 2.730611 27 6 0 1.188203 9.284994 1.974452 28 6 0 1.302793 9.709722 0.659448 29 6 0 0.338849 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883996 6.085717 33 1 0 0.802744 12.631564 3.522651 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979286 4.143888 36 1 0 -2.733834 7.069993 8.960795 37 1 0 -1.020647 6.776446 10.485649 38 1 0 0.630872 5.739956 11.979858 39 1 0 3.190928 4.948813 8.607959 40 1 0 1.514054 5.969914 7.105433 41 1 0 1.960916 8.672304 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566287 11.471869 0.357104 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489829 6.497034 3.635493 47 1 0 -2.264918 6.519244 3.637494 48 1 0 -1.371370 7.427251 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927242 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795711 0.000000 5 N 5.446912 3.884533 5.610138 2.852276 0.000000 6 N 5.938295 5.186486 6.196150 3.086756 1.350499 7 N 7.632945 5.326745 5.677700 4.515292 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349247 12.699552 13.141906 9.011521 10.178869 10 C 7.218611 5.845128 6.183616 4.073984 2.083184 11 C 6.596211 4.019183 5.280449 3.826615 1.345701 12 C 4.088699 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008576 5.879165 2.439818 3.848501 15 C 3.715551 3.808705 5.597530 2.963482 5.059244 16 C 1.737249 4.233738 7.162075 2.932752 4.268475 17 C 1.714649 6.346261 9.526209 4.977269 5.927365 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242484 7.976887 9.179127 20 C 3.982879 7.642662 9.472171 4.749097 6.060089 21 C 4.699297 8.734394 10.829250 6.071741 7.053826 22 C 6.073851 9.959736 11.624699 6.958691 7.964597 23 C 6.764699 10.225749 11.204477 6.763508 8.011893 24 C 6.297188 9.316397 9.899009 5.607050 7.152064 25 C 4.981853 7.997042 8.962585 4.469170 6.128501 26 C 5.267918 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611307 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920110 6.824063 4.796505 3.125377 33 H 6.777327 3.413001 5.101442 4.320113 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746160 11.360710 6.574324 7.303613 38 H 6.770153 10.822071 12.673485 7.979725 8.812385 39 H 7.122453 9.755179 9.735940 5.795225 7.480198 40 H 4.926382 7.377049 7.952751 3.622189 5.632509 41 H 6.561040 4.513746 2.589579 2.251080 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150927 2.316398 6.159082 3.361913 2.072229 45 H 3.497180 3.845946 6.772779 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463572 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452109 6.445456 0.000000 9 N 9.194061 11.289198 7.632529 0.000000 10 C 1.321798 1.358184 5.749128 9.975046 0.000000 11 C 2.203554 1.322366 5.676356 11.356406 2.087228 12 C 2.434862 3.603310 3.376454 10.049230 3.473816 13 C 3.298086 4.422531 2.970542 10.011832 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733514 15 C 5.743590 6.945539 3.172206 10.364954 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038065 8.044177 2.306733 7.760541 7.353777 18 C 5.252272 7.378216 1.378668 6.862484 6.559763 19 C 8.260712 10.412934 6.486681 1.163207 9.126228 20 C 5.642871 7.882507 2.462903 5.393135 6.868943 21 C 6.554742 8.806560 3.732658 4.832391 7.735565 22 C 7.280034 9.531830 4.877856 3.510297 8.354278 23 C 7.206583 9.422234 5.089873 2.592218 8.190274 24 C 6.384992 8.561704 4.252117 3.510859 7.372416 25 C 5.551873 7.754300 2.871213 4.833520 6.671749 26 C 4.023915 4.382675 4.427092 11.345554 4.659757 27 C 4.398076 4.502541 5.182016 11.509318 4.788078 28 C 5.483865 5.080343 6.531503 12.822275 5.635629 29 C 6.176470 5.530729 7.208145 13.915481 6.306679 30 C 5.916761 5.429109 6.690577 13.790395 6.209232 31 C 4.909447 4.874154 5.366030 12.572104 5.435022 32 H 2.101052 2.151162 6.370071 9.682555 1.081941 33 H 3.232416 2.149299 6.169745 12.299351 3.147101 34 H 3.261639 5.056509 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908175 8.932340 3.350784 7.717407 8.207320 37 H 6.921466 9.124507 4.073545 5.635895 8.124800 38 H 8.109800 10.340668 5.835957 3.493170 9.151533 39 H 6.645499 8.712856 4.891962 3.494528 7.514777 40 H 5.142450 7.241779 2.525468 5.647407 6.240652 41 H 4.189414 4.576451 4.923846 10.699614 4.596015 42 H 7.124382 6.257630 8.281162 14.916466 7.132408 43 H 6.713676 6.094999 7.452702 14.704881 6.976498 44 H 3.262706 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752448 46 H 5.647718 6.984985 2.990160 9.638254 6.683348 47 H 6.642694 7.932479 3.470413 10.546367 7.752711 48 H 6.086796 6.954802 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900999 3.918883 2.564156 1.534454 0.000000 16 C 5.454473 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789562 4.817748 3.915583 4.672554 18 C 6.680886 4.387788 4.270168 3.670775 4.346705 19 C 10.393930 8.972060 8.928114 8.919972 9.263386 20 C 7.399987 5.369005 5.282848 4.933551 5.478301 21 C 8.386627 6.411886 6.528377 6.146314 6.769076 22 C 9.268717 7.492009 7.594973 7.344614 7.885200 23 C 9.275047 7.683406 7.629075 7.543388 7.934278 24 C 8.392708 6.839685 6.597965 6.599050 6.872939 25 C 7.414255 5.641182 5.342743 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751897 3.587976 2.534604 3.622778 3.664327 28 C 4.416128 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874321 5.925275 34 H 4.413546 2.665743 1.923669 2.470586 3.066013 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747486 5.877041 4.951741 5.671676 37 H 8.625543 6.564917 6.820716 6.312899 7.046796 38 H 10.103844 8.352774 8.556531 8.275335 8.863584 39 H 8.645542 7.296851 6.939101 7.074749 7.214821 40 H 6.868802 5.155108 4.627092 4.613641 4.791242 41 H 4.046703 3.828658 2.726203 3.862672 3.817610 42 H 5.547964 6.138367 5.438428 6.176510 6.056794 43 H 5.013810 5.081043 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732847 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403227 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764667 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519816 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907454 9.546682 30 C 5.875430 8.224403 7.967953 12.731051 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955806 7.073276 8.927373 7.172773 33 H 5.731593 7.623520 7.225563 11.306787 8.092714 34 H 2.423631 4.173432 3.158320 7.100099 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940728 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888079 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924448 10.616715 43 H 6.521785 8.787394 8.671920 13.627367 9.876298 44 H 3.380031 5.139834 5.009018 9.885453 6.130865 45 H 2.556541 3.927158 3.540190 8.132907 4.485797 46 H 2.766994 4.796204 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435816 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036478 9.077453 9.031274 7.922564 6.712389 27 C 8.698280 9.605502 9.359302 8.137005 7.052973 28 C 10.081531 10.988730 10.717731 9.473254 8.413846 29 C 10.846829 11.853706 11.708772 10.518604 9.377764 30 C 10.332353 11.439381 11.457456 10.361841 9.131774 31 C 8.978987 10.110012 10.189889 9.146949 7.885050 32 H 7.948451 8.400358 8.132908 7.369522 6.859039 33 H 9.105687 10.072791 10.137519 9.239047 8.180503 34 H 5.103341 5.998941 5.846432 4.729971 3.535822 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932191 4.252797 5.275705 5.288976 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663089 7.389025 6.406318 42 H 11.923899 12.919674 12.745668 11.534795 10.415948 43 H 11.065117 12.224342 12.325168 11.275108 10.012324 44 H 7.095362 8.254095 8.567408 7.791194 6.554823 45 H 5.426150 6.526812 6.825768 6.107349 4.917486 46 H 6.440751 7.428331 7.307564 6.150640 4.920072 47 H 6.779487 7.936261 8.091763 7.127056 5.814710 48 H 7.831980 8.935015 8.935037 7.822234 6.540018 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627983 5.616685 6.436699 7.198456 7.208000 33 H 3.174157 3.707429 4.121303 4.109429 3.623703 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220647 37 H 8.340757 9.143976 10.514595 11.166466 10.527501 38 H 10.055775 10.629490 12.015082 12.850792 12.390357 39 H 8.144737 8.174153 9.455693 10.593225 10.578460 40 H 5.893495 6.117425 7.455301 8.467904 8.313841 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995525 4.059895 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653433 4.731987 5.436512 5.219836 47 H 4.007344 4.726429 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163173 0.000000 34 H 4.434974 5.040314 4.990437 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760481 8.544698 5.216189 5.207826 37 H 9.150414 8.403818 9.278497 5.631688 6.818149 38 H 11.044757 9.155411 10.910919 7.022425 8.942672 39 H 9.441223 7.423501 9.517796 5.019208 8.084084 40 H 7.126851 6.494740 7.597359 2.752231 5.630486 41 H 3.369651 5.280838 4.269611 3.172575 4.523807 42 H 3.390748 7.979712 4.876514 6.933496 6.066637 43 H 2.136503 7.996124 4.120423 6.556915 4.579108 44 H 2.813039 5.156231 2.674049 3.644859 2.556626 45 H 4.109387 4.602896 3.785355 2.558479 3.022901 46 H 4.246920 7.426668 6.270242 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749375 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312220 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302913 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804207 10.086098 7.324565 5.426009 42 H 11.096124 12.249516 13.922141 11.567806 9.485746 43 H 9.734638 11.177305 13.144229 11.543741 9.235797 44 H 6.030744 7.107316 9.061385 8.306309 6.113506 45 H 4.832543 5.528713 7.345100 6.678572 4.606656 46 H 5.807123 6.876371 8.453258 6.377333 4.041520 47 H 5.372219 6.965026 8.864983 7.545729 5.158391 48 H 6.703003 8.111956 9.924057 8.087244 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494520 6.390634 6.054386 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824662 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1694993279 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.11D-15 for 1447. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2224 1098. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1461. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 1332 709. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000023 0.000000699 0.000000310 2 9 0.000000270 0.000001112 0.000000676 3 9 -0.000000470 0.000000361 -0.000000096 4 8 -0.000000136 -0.000000025 -0.000000202 5 7 0.000000552 -0.000000134 0.000000153 6 7 0.000000941 -0.000000666 0.000000440 7 7 0.000000842 -0.000000664 0.000000436 8 7 -0.000000175 0.000000059 -0.000000143 9 7 -0.000000409 -0.000002058 -0.000001135 10 6 0.000000944 -0.000000673 0.000000078 11 6 0.000001149 0.000000150 0.000000524 12 6 0.000000404 0.000000041 0.000000352 13 6 0.000000060 0.000000331 0.000000173 14 6 -0.000000187 0.000000644 0.000000205 15 6 -0.000000609 0.000000803 -0.000000009 16 6 -0.000000160 0.000000464 0.000000035 17 6 -0.000000050 0.000000288 0.000000069 18 6 -0.000000203 -0.000000076 0.000000029 19 6 -0.000000421 -0.000001679 -0.000001025 20 6 -0.000000180 -0.000000482 -0.000000278 21 6 -0.000000036 -0.000000634 -0.000000325 22 6 -0.000000024 -0.000001069 -0.000000558 23 6 -0.000000318 -0.000001299 -0.000000697 24 6 -0.000000477 -0.000001147 -0.000000738 25 6 -0.000000370 -0.000000768 -0.000000547 26 6 -0.000000009 0.000000527 0.000000280 27 6 -0.000000169 0.000000340 -0.000000019 28 6 -0.000000250 0.000000533 0.000000083 29 6 -0.000000110 0.000000910 0.000000350 30 6 0.000000121 0.000001089 0.000000476 31 6 0.000000112 0.000000935 0.000000451 32 1 0.000000974 -0.000001148 0.000000105 33 1 0.000000901 0.000000159 0.000000670 34 1 -0.000000174 -0.000000163 -0.000000120 35 1 -0.000000044 0.000000933 0.000000385 36 1 0.000000057 0.000000265 0.000000129 37 1 0.000000127 -0.000000433 -0.000000136 38 1 0.000000024 -0.000001157 -0.000000511 39 1 -0.000000633 -0.000001341 -0.000000949 40 1 -0.000000533 -0.000000611 -0.000000602 41 1 -0.000000316 0.000000048 -0.000000164 42 1 -0.000000147 0.000001039 0.000000383 43 1 0.000000200 0.000001382 0.000000737 44 1 0.000000634 0.000000485 0.000000555 45 1 0.000000532 0.000000058 0.000000402 46 1 -0.000000792 0.000000538 -0.000000243 47 1 -0.000000788 0.000001033 -0.000000016 48 1 -0.000000677 0.000001003 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000608 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 0.000000044 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= 2.82D-11 DEPred=-1.02D-11 R=-2.77D+00 Trust test=-2.77D+00 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-3.35499846D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 -0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11215 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 -0.00000 0.00000 0.00000 0.00000 2.14388 A41 2.15705 0.00000 0.00000 -0.00000 -0.00000 2.15705 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 0.00000 -0.00000 -0.00000 2.24930 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11524 -0.00000 0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07542 0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09904 -0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 -0.00000 0.00000 -0.00000 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D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000027 0.000004 NO Predicted change in Energy=-1.389908D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965469 7.979391 6.699118 2 9 0 -1.993586 10.817056 2.790058 3 9 0 2.391085 9.345650 -0.041697 4 8 0 1.083797 8.428310 4.480286 5 7 0 1.110950 11.214351 5.090828 6 7 0 2.125217 10.941053 5.939604 7 7 0 2.681767 12.650538 4.565857 8 7 0 -0.489283 7.380105 6.492276 9 7 0 3.766230 4.199920 11.972469 10 6 0 3.039709 11.827079 5.584904 11 6 0 1.460301 12.231191 4.281569 12 6 0 -0.109733 10.439014 5.114067 13 6 0 -0.053225 9.196318 4.182439 14 6 0 -1.352497 8.344416 4.379583 15 6 0 -1.369601 7.119271 3.455852 16 6 0 -1.475247 7.895609 5.810156 17 6 0 -2.183635 7.277658 8.054229 18 6 0 -0.864002 7.030441 7.772138 19 6 0 2.981159 4.681979 11.262304 20 6 0 0.123673 6.433769 8.681939 21 6 0 -0.110532 6.363071 10.063676 22 6 0 0.820064 5.787241 10.912892 23 6 0 2.016351 5.273838 10.389998 24 6 0 2.265926 5.345770 9.012360 25 6 0 1.325516 5.921006 8.171984 26 6 0 0.071676 9.646019 2.730613 27 6 0 1.188212 9.284998 1.974457 28 6 0 1.302803 9.709729 0.659454 29 6 0 0.338858 10.493385 0.044096 30 6 0 -0.779687 10.860659 0.785681 31 6 0 -0.892152 10.436132 2.099934 32 1 0 3.997086 11.884020 6.085687 33 1 0 0.802697 12.631592 3.522677 34 1 0 0.898810 7.980881 5.329979 35 1 0 -2.210898 8.979276 4.143882 36 1 0 -2.733829 7.070004 8.960798 37 1 0 -1.020610 6.776521 10.485657 38 1 0 0.630905 5.740023 11.979868 39 1 0 3.190888 4.948727 8.607949 40 1 0 1.514018 5.969838 7.105422 41 1 0 1.960926 8.672310 2.421532 42 1 0 0.461938 10.806432 -0.986568 43 1 0 -1.566282 11.471867 0.357106 44 1 0 -0.941656 11.087912 4.835978 45 1 0 -0.251920 10.115134 6.146432 46 1 0 -0.489817 6.497028 3.635495 47 1 0 -2.264906 6.519235 3.637489 48 1 0 -1.371355 7.427244 2.407450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927235 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795710 0.000000 5 N 5.446903 3.884525 5.610133 2.852284 0.000000 6 N 5.938298 5.186478 6.196124 3.086753 1.350499 7 N 7.632934 5.326729 5.677704 4.515311 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384774 9 N 9.349246 12.699553 13.141907 9.011522 10.178886 10 C 7.218610 5.845115 6.183594 4.073991 2.083184 11 C 6.596195 4.019169 5.280466 3.826637 1.345701 12 C 4.088687 3.015433 5.833647 2.422628 1.446290 13 C 4.036799 2.886264 4.882650 1.404054 2.500587 14 C 2.848713 3.008577 5.879165 2.439818 3.848502 15 C 3.715559 3.808707 5.597532 2.963479 5.059245 16 C 1.737249 4.233736 7.162075 2.932752 4.268477 17 C 1.714649 6.346255 9.526209 4.977267 5.927359 18 C 2.543234 6.358894 8.775636 4.072376 5.347425 19 C 8.188894 11.583014 12.242485 7.976889 9.179144 20 C 3.982879 7.642660 9.472171 4.749097 6.060095 21 C 4.699298 8.734380 10.829239 6.071728 7.053804 22 C 6.073852 9.959724 11.624689 6.958680 7.964582 23 C 6.764698 10.225749 11.204478 6.763509 8.011906 24 C 6.297185 9.316408 9.899022 5.607065 7.152106 25 C 4.981850 7.997053 8.962598 4.469187 6.128544 26 C 5.267915 2.374904 3.627062 2.359779 3.018339 27 C 6.424959 3.624395 2.348501 2.650282 3.666080 28 C 7.595377 4.078214 1.344813 4.035932 4.683778 29 C 7.843982 3.617370 2.352932 4.949671 5.156106 30 C 6.931672 2.343710 3.610207 4.799895 4.715283 31 C 5.611303 1.354449 4.068829 3.688062 3.682865 32 H 8.006222 6.920096 6.824030 4.796508 3.125377 33 H 6.777302 3.412986 5.101485 4.320140 2.136046 34 H 4.099658 4.781322 5.739719 0.977953 3.249234 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448641 7.257162 10.606047 6.041048 6.850884 37 H 4.423488 8.746133 11.360689 6.574300 7.303565 38 H 6.770154 10.822053 12.673468 7.979708 8.812354 39 H 7.122450 9.755199 9.735964 5.795251 7.480262 40 H 4.926377 7.377071 7.952777 3.622226 5.632581 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994052 6.125550 43 H 7.374024 2.555508 4.510054 5.769469 5.444448 44 H 4.150905 2.316400 6.159087 3.361913 2.072228 45 H 3.497171 3.845951 6.772777 2.721315 2.044503 46 H 4.208568 4.651744 5.471378 2.630548 5.189757 47 H 3.463584 4.388966 6.572920 3.945718 5.962609 48 H 4.611343 3.467620 4.882064 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452124 6.445472 0.000000 9 N 9.194088 11.289238 7.632528 0.000000 10 C 1.321798 1.358184 5.749146 9.975087 0.000000 11 C 2.203554 1.322365 5.676367 11.356433 2.087228 12 C 2.434863 3.603310 3.376454 10.049232 3.473816 13 C 3.298081 4.422536 2.970542 10.011832 4.295818 14 C 4.612015 5.903615 2.477601 10.051375 5.733517 15 C 5.743587 6.945545 3.172202 10.364947 6.792520 16 C 4.717502 6.437266 1.305051 8.894116 5.990995 17 C 6.038072 8.044173 2.306734 7.760539 7.353783 18 C 5.252284 7.378224 1.378668 6.862483 6.559777 19 C 8.260737 10.412971 6.486680 1.163207 9.126267 20 C 5.642888 7.882524 2.462903 5.393134 6.868965 21 C 6.554729 8.806543 3.732654 4.832391 7.735555 22 C 7.280028 9.531822 4.877853 3.510297 8.354276 23 C 7.206607 9.422266 5.089872 2.592218 8.190309 24 C 6.385047 8.561772 4.252119 3.510859 7.372487 25 C 5.551929 7.754364 2.871216 4.833519 6.671816 26 C 4.023899 4.382674 4.427093 11.345555 4.659745 27 C 4.398055 4.502546 5.182017 11.509320 4.788063 28 C 5.483841 5.080343 6.531503 12.822276 5.635608 29 C 6.176447 5.530719 7.208145 13.915483 6.306655 30 C 5.916743 5.429093 6.690576 13.790396 6.209210 31 C 4.909433 4.874143 5.366030 12.572105 5.435005 32 H 2.101052 2.151162 6.370092 9.682608 1.081941 33 H 3.232417 2.149299 6.169753 12.299374 3.147101 34 H 3.261646 5.056531 1.907530 8.163359 4.409271 35 H 5.086755 6.131427 3.322087 10.947835 6.144542 36 H 6.908181 8.932332 3.350784 7.717403 8.207324 37 H 6.921427 9.124456 4.073538 5.635896 8.124759 38 H 8.109776 10.340639 5.835953 3.493170 9.151511 39 H 6.645577 8.712956 4.891966 3.494528 7.514878 40 H 5.142536 7.241877 2.525474 5.647407 6.240752 41 H 4.189393 4.576466 4.923847 10.699616 4.596005 42 H 7.124358 6.257618 8.281162 14.916467 7.132382 43 H 6.713658 6.094979 7.452701 14.704882 6.976475 44 H 3.262709 3.955245 4.086049 10.978985 4.118073 45 H 2.525015 4.187244 2.767007 9.223773 3.752451 46 H 5.647714 6.984998 2.990155 9.638245 6.683352 47 H 6.642694 7.932485 3.470410 10.546360 7.752714 48 H 6.086787 6.954805 4.179244 11.326958 6.993729 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392793 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901006 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969525 2.522588 1.504339 2.481252 17 C 7.214481 4.789550 4.817744 3.915583 4.672559 18 C 6.680887 4.387782 4.270166 3.670775 4.346705 19 C 10.393954 8.972061 8.928115 8.919970 9.263380 20 C 7.399996 5.369001 5.282846 4.933550 5.478300 21 C 8.386604 6.411859 6.528362 6.146309 6.769079 22 C 9.268703 7.491988 7.594961 7.344610 7.885201 23 C 9.275067 7.683406 7.629075 7.543386 7.934272 24 C 8.392761 6.839706 6.597978 6.599052 6.872928 25 C 7.414306 5.641204 5.342757 5.237077 5.562499 26 C 3.319165 2.518453 1.525002 2.538019 2.997950 27 C 3.751913 3.587975 2.534604 3.622779 3.664329 28 C 4.416140 4.729767 3.809702 4.770121 4.655325 29 C 4.715271 5.090069 4.354538 5.125933 5.093481 30 C 4.372314 4.400176 3.851719 4.424445 4.634198 31 C 3.676385 3.114031 2.564716 3.127938 3.614974 32 H 3.132195 4.460723 5.220260 6.637592 7.643310 33 H 1.081055 2.858750 3.601250 4.874324 5.925287 34 H 4.413567 2.665745 1.923670 2.470586 3.066009 35 H 4.906283 2.736236 2.168904 1.093369 2.154248 36 H 8.131653 5.747474 5.877037 4.951741 5.671682 37 H 8.625489 6.564871 6.820689 6.312890 7.046803 38 H 10.103810 8.352741 8.556512 8.275330 8.863588 39 H 8.645622 7.296887 6.939123 7.074753 7.214806 40 H 6.868885 5.155153 4.627122 4.613646 4.791223 41 H 4.046727 3.828657 2.726203 3.862673 3.817611 42 H 5.547966 6.138367 5.438428 6.176510 6.056797 43 H 5.013799 5.081043 4.701132 5.099703 5.346588 44 H 2.717325 1.091099 2.189646 2.811380 4.223505 45 H 3.299563 1.091280 2.177377 2.732850 4.178950 46 H 6.091059 4.227279 2.788534 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882899 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433011 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722663 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452351 2.424894 23 C 6.327708 5.206821 4.270278 1.429010 2.800917 24 C 5.545464 4.944573 3.764667 2.452433 2.425318 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290604 6.763101 27 C 4.872064 7.236186 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745429 29 C 6.579276 8.992558 8.553448 12.907455 9.546681 30 C 5.875429 8.224400 7.967951 12.731051 9.097488 31 C 4.534315 6.862764 6.616149 11.491817 7.770045 32 H 6.777150 7.955818 7.073296 8.927422 7.172802 33 H 5.731590 7.623500 7.225558 11.306807 8.092717 34 H 2.423632 4.173432 3.158319 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607623 2.940727 37 H 4.829012 2.741460 2.729869 4.583061 2.163391 38 H 6.866423 5.069181 4.648109 2.675454 3.408064 39 H 6.187453 5.883538 4.634031 2.675956 3.408612 40 H 3.784444 4.035253 2.687818 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753095 6.897772 42 H 7.643366 10.059191 9.629701 13.924449 10.616715 43 H 6.521784 8.787390 8.671918 13.627368 9.876296 44 H 3.380020 5.139814 5.009005 9.885450 6.130855 45 H 2.556541 3.927147 3.540182 8.132904 4.485790 46 H 2.766994 4.796209 4.187644 8.573815 5.083992 47 H 2.690437 4.482120 4.395359 9.435810 5.582032 48 H 3.436360 5.706864 5.403216 10.241548 6.526202 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036464 9.077442 9.031274 7.922576 6.712402 27 C 8.698267 9.605491 9.359303 8.137018 7.052987 28 C 10.081519 10.988719 10.717731 9.473266 8.413860 29 C 10.846817 11.853695 11.708772 10.518616 9.377777 30 C 10.332340 11.439369 11.457456 10.361853 9.131786 31 C 8.978973 10.110001 10.189889 9.146960 7.885062 32 H 7.948447 8.400363 8.132952 7.369603 6.859115 33 H 9.105658 10.072772 10.137534 9.239094 8.180547 34 H 5.103329 5.998932 5.846432 4.729984 3.535838 35 H 6.804412 8.074362 8.403206 7.546284 6.171292 36 H 2.932197 4.252800 5.275702 5.288969 4.291935 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247780 9.040375 8.663090 7.389039 6.406333 42 H 11.923887 12.919663 12.745668 11.534807 10.415960 43 H 11.065103 12.224330 12.325167 11.275119 10.012336 44 H 7.095330 8.254069 8.567403 7.791209 6.554839 45 H 5.426119 6.526787 6.825764 6.107366 4.917506 46 H 6.440754 7.428331 7.307557 6.150625 4.920058 47 H 6.779497 7.936268 8.091758 7.127039 5.814692 48 H 7.831982 8.935014 8.935031 7.822224 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627967 5.616663 6.436669 7.198425 7.207974 33 H 3.174178 3.707465 4.121340 4.109453 3.623712 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766228 4.043986 5.002089 5.059845 4.106760 36 H 7.302186 8.312495 9.600774 10.033371 9.220644 37 H 8.340732 9.143953 10.514572 11.166442 10.527476 38 H 10.055757 10.629472 12.015065 12.850774 12.390339 39 H 8.144760 8.174177 9.455716 10.593247 10.578482 40 H 5.893523 6.117454 7.455327 8.467929 8.313865 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745626 3.996891 4.937645 4.995530 4.059899 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324188 3.653437 4.731992 5.436516 5.219840 47 H 4.007345 4.726430 5.637064 5.957006 5.402467 48 H 2.666408 3.192196 3.926365 4.232196 3.842986 31 32 33 34 35 31 C 0.000000 32 H 6.472036 0.000000 33 H 3.117171 4.163172 0.000000 34 H 4.434974 5.040327 4.990460 0.000000 35 H 2.835356 7.123707 4.775674 3.474753 0.000000 36 H 7.860920 8.760493 8.544674 5.216188 5.207827 37 H 9.150388 8.403782 9.278437 5.631667 6.818139 38 H 11.044738 9.155395 10.910881 7.022410 8.942666 39 H 9.441244 7.423615 9.517871 5.019230 8.084090 40 H 7.126876 6.494847 7.597435 2.752268 5.630492 41 H 3.369651 5.280820 4.269652 3.172574 4.523807 42 H 3.390748 7.979677 4.876537 6.933496 6.066636 43 H 2.136503 7.996097 4.120420 6.556915 4.579106 44 H 2.813043 5.156232 2.674038 3.644858 2.556622 45 H 4.109390 4.602901 3.785349 2.558478 3.022908 46 H 4.246924 7.426669 6.270263 2.646012 3.063027 47 H 4.426128 8.601577 6.839904 3.874278 2.512201 48 H 3.062288 7.887486 5.749389 3.741837 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312238 0.000000 38 H 4.712225 2.456521 0.000000 39 H 6.302903 4.960175 4.306913 0.000000 40 H 4.764136 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804185 10.086081 7.324591 5.426040 42 H 11.096122 12.249493 13.922123 11.567828 9.485770 43 H 9.734634 11.177280 13.144210 11.543762 9.235819 44 H 6.030722 7.107263 9.061348 8.306340 6.113542 45 H 4.832531 5.528661 7.345063 6.678604 4.606699 46 H 5.807129 6.876378 8.453262 6.377313 4.041495 47 H 5.372230 6.965046 8.864997 7.545704 5.158359 48 H 6.703010 8.111960 9.924059 8.087230 5.702662 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482150 5.995945 4.538489 0.000000 45 H 4.566542 7.201887 6.089710 1.771813 0.000000 46 H 3.494523 6.390639 6.054389 4.766711 4.410452 47 H 4.896114 6.870054 5.981434 4.905117 4.824665 48 H 3.557314 5.128278 4.538819 4.413942 4.738974 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692693524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 4.22D-15 for 2459. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2432 2220. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3152 1521. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000018 0.000000718 0.000000322 2 9 0.000000366 0.000001082 0.000000660 3 9 -0.000000410 0.000000336 -0.000000126 4 8 -0.000000141 -0.000000064 -0.000000011 5 7 0.000000774 -0.000000162 0.000000532 6 7 0.000000592 -0.000000528 -0.000000001 7 7 0.000001211 -0.000000404 0.000000418 8 7 -0.000000147 0.000000047 -0.000000064 9 7 -0.000000387 -0.000002065 -0.000001121 10 6 0.000000931 -0.000000817 0.000000314 11 6 0.000000719 -0.000000337 0.000000419 12 6 0.000000565 0.000000303 0.000000389 13 6 0.000000000 0.000000310 0.000000160 14 6 -0.000000168 0.000000650 0.000000153 15 6 -0.000000674 0.000000825 -0.000000048 16 6 -0.000000203 0.000000451 0.000000197 17 6 -0.000000027 0.000000262 0.000000095 18 6 -0.000000102 -0.000000039 -0.000000193 19 6 -0.000000444 -0.000001663 -0.000001027 20 6 -0.000000199 -0.000000473 -0.000000400 21 6 -0.000000056 -0.000000668 -0.000000243 22 6 -0.000000121 -0.000001055 -0.000000497 23 6 -0.000000224 -0.000001338 -0.000000745 24 6 -0.000000439 -0.000001132 -0.000000723 25 6 -0.000000387 -0.000000707 -0.000000583 26 6 -0.000000028 0.000000537 0.000000155 27 6 -0.000000242 0.000000347 0.000000061 28 6 -0.000000263 0.000000548 0.000000066 29 6 -0.000000105 0.000000897 0.000000317 30 6 0.000000051 0.000001099 0.000000583 31 6 0.000000123 0.000000892 0.000000475 32 1 0.000001046 -0.000001119 0.000000138 33 1 0.000000910 0.000000226 0.000000597 34 1 -0.000000163 -0.000000110 -0.000000194 35 1 -0.000000015 0.000000931 0.000000389 36 1 -0.000000021 0.000000276 0.000000130 37 1 0.000000115 -0.000000495 -0.000000125 38 1 -0.000000006 -0.000001188 -0.000000510 39 1 -0.000000614 -0.000001301 -0.000000959 40 1 -0.000000496 -0.000000598 -0.000000546 41 1 -0.000000345 0.000000063 -0.000000175 42 1 -0.000000148 0.000001055 0.000000352 43 1 0.000000205 0.000001393 0.000000715 44 1 0.000000648 0.000000442 0.000000624 45 1 0.000000531 0.000000039 0.000000276 46 1 -0.000000779 0.000000535 -0.000000235 47 1 -0.000000771 0.000001030 -0.000000027 48 1 -0.000000678 0.000000972 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000606 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 0.000000041 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= -2.64D-11 DEPred=-1.39D-11 R= 1.90D+00 Trust test= 1.90D+00 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-3.37641599D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.485265D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965473 7.979387 6.699119 2 9 0 -1.993588 10.817062 2.790058 3 9 0 2.391072 9.345639 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110960 11.214344 5.090830 6 7 0 2.125211 10.941048 5.939623 7 7 0 2.681801 12.650504 4.565856 8 7 0 -0.489285 7.380114 6.492279 9 7 0 3.766241 4.199940 11.972469 10 6 0 3.039719 11.827058 5.584922 11 6 0 1.460334 12.231166 4.281557 12 6 0 -0.109732 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277652 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681995 11.262304 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110552 6.363031 10.063671 22 6 0 0.820047 5.787205 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265951 5.345823 9.012366 25 6 0 1.325537 5.921054 8.171990 26 6 0 0.071671 9.646019 2.730610 27 6 0 1.188203 9.284993 1.974452 28 6 0 1.302793 9.709721 0.659448 29 6 0 0.338849 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997089 11.883996 6.085718 33 1 0 0.802746 12.631563 3.522650 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979286 4.143888 36 1 0 -2.733834 7.069994 8.960795 37 1 0 -1.020648 6.776443 10.485649 38 1 0 0.630871 5.739954 11.979858 39 1 0 3.190930 4.948816 8.607959 40 1 0 1.514056 5.969917 7.105433 41 1 0 1.960916 8.672303 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566287 11.471869 0.357104 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489829 6.497034 3.635493 47 1 0 -2.264918 6.519244 3.637495 48 1 0 -1.371370 7.427252 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927242 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795711 0.000000 5 N 5.446912 3.884533 5.610138 2.852276 0.000000 6 N 5.938295 5.186486 6.196151 3.086756 1.350499 7 N 7.632945 5.326746 5.677699 4.515291 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349247 12.699551 13.141905 9.011520 10.178868 10 C 7.218611 5.845129 6.183616 4.073984 2.083185 11 C 6.596211 4.019183 5.280448 3.826614 1.345701 12 C 4.088699 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848501 15 C 3.715551 3.808705 5.597530 2.963482 5.059244 16 C 1.737248 4.233738 7.162075 2.932752 4.268475 17 C 1.714648 6.346261 9.526209 4.977268 5.927365 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242483 7.976887 9.179127 20 C 3.982879 7.642662 9.472170 4.749097 6.060088 21 C 4.699297 8.734395 10.829251 6.071742 7.053827 22 C 6.073851 9.959736 11.624699 6.958691 7.964598 23 C 6.764699 10.225750 11.204477 6.763508 8.011892 24 C 6.297188 9.316396 9.899008 5.607050 7.152063 25 C 4.981853 7.997041 8.962584 4.469169 6.128500 26 C 5.267918 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611307 1.354449 4.068829 3.688062 3.682873 32 H 8.006217 6.920110 6.824064 4.796505 3.125377 33 H 6.777328 3.413002 5.101440 4.320112 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746161 11.360711 6.574325 7.303615 38 H 6.770153 10.822072 12.673485 7.979725 8.812386 39 H 7.122453 9.755178 9.735938 5.795224 7.480195 40 H 4.926382 7.377048 7.952749 3.622187 5.632507 41 H 6.561039 4.513746 2.589579 2.251080 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150927 2.316398 6.159082 3.361913 2.072229 45 H 3.497179 3.845946 6.772779 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463572 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452109 6.445456 0.000000 9 N 9.194061 11.289197 7.632528 0.000000 10 C 1.321798 1.358184 5.749128 9.975045 0.000000 11 C 2.203554 1.322366 5.676356 11.356405 2.087228 12 C 2.434862 3.603310 3.376455 10.049229 3.473816 13 C 3.298087 4.422530 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733515 15 C 5.743590 6.945539 3.172206 10.364954 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038064 8.044177 2.306733 7.760541 7.353777 18 C 5.252272 7.378216 1.378668 6.862484 6.559762 19 C 8.260711 10.412933 6.486681 1.163207 9.126227 20 C 5.642871 7.882506 2.462903 5.393135 6.868942 21 C 6.554742 8.806561 3.732658 4.832390 7.735566 22 C 7.280034 9.531830 4.877856 3.510297 8.354278 23 C 7.206583 9.422234 5.089873 2.592217 8.190273 24 C 6.384990 8.561702 4.252117 3.510859 7.372414 25 C 5.551871 7.754298 2.871213 4.833520 6.671747 26 C 4.023915 4.382675 4.427092 11.345554 4.659757 27 C 4.398077 4.502540 5.182016 11.509318 4.788078 28 C 5.483866 5.080343 6.531503 12.822274 5.635629 29 C 6.176471 5.530729 7.208145 13.915481 6.306679 30 C 5.916762 5.429109 6.690577 13.790394 6.209233 31 C 4.909448 4.874155 5.366030 12.572103 5.435022 32 H 2.101052 2.151162 6.370070 9.682554 1.081941 33 H 3.232416 2.149299 6.169745 12.299350 3.147101 34 H 3.261640 5.056509 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908174 8.932339 3.350784 7.717407 8.207320 37 H 6.921468 9.124509 4.073545 5.635895 8.124802 38 H 8.109801 10.340669 5.835957 3.493170 9.151534 39 H 6.645496 8.712853 4.891962 3.494528 7.514774 40 H 5.142448 7.241776 2.525467 5.647407 6.240649 41 H 4.189415 4.576451 4.923846 10.699614 4.596016 42 H 7.124383 6.257630 8.281162 14.916465 7.132409 43 H 6.713676 6.095000 7.452702 14.704881 6.976498 44 H 3.262706 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752447 46 H 5.647718 6.984984 2.990160 9.638254 6.683348 47 H 6.642694 7.932479 3.470413 10.546367 7.752711 48 H 6.086796 6.954802 4.179247 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789562 4.817748 3.915583 4.672554 18 C 6.680886 4.387789 4.270168 3.670775 4.346705 19 C 10.393929 8.972060 8.928114 8.919972 9.263386 20 C 7.399987 5.369006 5.282848 4.933551 5.478301 21 C 8.386628 6.411887 6.528378 6.146314 6.769076 22 C 9.268718 7.492010 7.594974 7.344615 7.885200 23 C 9.275046 7.683406 7.629075 7.543388 7.934277 24 C 8.392707 6.839685 6.597965 6.599050 6.872939 25 C 7.414253 5.641181 5.342742 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751896 3.587976 2.534604 3.622778 3.664327 28 C 4.416127 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874320 5.925274 34 H 4.413545 2.665743 1.923669 2.470586 3.066013 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747486 5.877041 4.951741 5.671676 37 H 8.625545 6.564919 6.820717 6.312900 7.046796 38 H 10.103845 8.352775 8.556531 8.275335 8.863584 39 H 8.645539 7.296849 6.939100 7.074748 7.214821 40 H 6.868799 5.155106 4.627090 4.613640 4.791243 41 H 4.046702 3.828658 2.726203 3.862672 3.817609 42 H 5.547963 6.138367 5.438428 6.176510 6.056794 43 H 5.013810 5.081042 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732846 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764668 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907453 9.546682 30 C 5.875430 8.224403 7.967953 12.731050 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955805 7.073275 8.927371 7.172772 33 H 5.731593 7.623520 7.225563 11.306786 8.092714 34 H 2.423631 4.173432 3.158319 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616715 43 H 6.521786 8.787394 8.671921 13.627367 9.876298 44 H 3.380031 5.139834 5.009019 9.885453 6.130865 45 H 2.556541 3.927158 3.540190 8.132907 4.485797 46 H 2.766994 4.796204 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435816 5.582033 48 H 3.436360 5.706859 5.403216 10.241554 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036479 9.077453 9.031273 7.922563 6.712388 27 C 8.698280 9.605502 9.359302 8.137004 7.052972 28 C 10.081532 10.988730 10.717730 9.473253 8.413846 29 C 10.846830 11.853706 11.708772 10.518604 9.377764 30 C 10.332354 11.439381 11.457456 10.361841 9.131773 31 C 8.978987 10.110013 10.189889 9.146948 7.885049 32 H 7.948451 8.400358 8.132907 7.369519 6.859037 33 H 9.105688 10.072792 10.137519 9.239045 8.180501 34 H 5.103341 5.998941 5.846432 4.729970 3.535821 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932191 4.252797 5.275706 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084641 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663089 7.389024 6.406317 42 H 11.923900 12.919674 12.745668 11.534794 10.415947 43 H 11.065117 12.224342 12.325167 11.275107 10.012324 44 H 7.095363 8.254096 8.567408 7.791193 6.554822 45 H 5.426151 6.526813 6.825768 6.107348 4.917485 46 H 6.440751 7.428330 7.307564 6.150640 4.920072 47 H 6.779486 7.936260 8.091763 7.127057 5.814710 48 H 7.831980 8.935015 8.935037 7.822234 6.540018 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627983 5.616686 6.436700 7.198457 7.208001 33 H 3.174156 3.707427 4.121301 4.109427 3.623702 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220647 37 H 8.340758 9.143977 10.514595 11.166467 10.527502 38 H 10.055776 10.629490 12.015083 12.850792 12.390357 39 H 8.144736 8.174152 9.455692 10.593224 10.578459 40 H 5.893494 6.117424 7.455299 8.467903 8.313840 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995525 4.059895 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653433 4.731987 5.436512 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163173 0.000000 34 H 4.434974 5.040314 4.990437 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760480 8.544699 5.216189 5.207826 37 H 9.150415 8.403819 9.278499 5.631689 6.818149 38 H 11.044757 9.155411 10.910921 7.022425 8.942672 39 H 9.441222 7.423497 9.517794 5.019207 8.084084 40 H 7.126850 6.494736 7.597356 2.752229 5.630485 41 H 3.369651 5.280839 4.269609 3.172575 4.523807 42 H 3.390748 7.979713 4.876512 6.933496 6.066637 43 H 2.136503 7.996125 4.120422 6.556915 4.579108 44 H 2.813039 5.156231 2.674050 3.644859 2.556626 45 H 4.109387 4.602896 3.785355 2.558479 3.022900 46 H 4.246920 7.426668 6.270241 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749374 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312219 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302914 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804208 10.086099 7.324564 5.426007 42 H 11.096124 12.249517 13.922141 11.567804 9.485745 43 H 9.734638 11.177306 13.144229 11.543740 9.235796 44 H 6.030744 7.107318 9.061387 8.306308 6.113504 45 H 4.832543 5.528715 7.345101 6.678571 4.606655 46 H 5.807123 6.876370 8.453257 6.377333 4.041521 47 H 5.372219 6.965025 8.864983 7.545730 5.158391 48 H 6.703003 8.111956 9.924057 8.087244 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390634 6.054386 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824662 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695202656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000022 -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 3.55D-15 for 2039. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2750 2605. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2865 2405. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000055 0.000000722 0.000000280 2 9 0.000000276 0.000001112 0.000000668 3 9 -0.000000460 0.000000358 -0.000000108 4 8 -0.000000178 -0.000000017 -0.000000194 5 7 0.000000759 -0.000000090 0.000000196 6 7 0.000000789 -0.000000588 0.000000296 7 7 0.000000879 -0.000000483 0.000000260 8 7 -0.000000282 0.000000068 -0.000000079 9 7 -0.000000439 -0.000002041 -0.000001161 10 6 0.000000923 -0.000000897 0.000000286 11 6 0.000000935 -0.000000016 0.000000589 12 6 0.000000473 0.000000089 0.000000371 13 6 0.000000079 0.000000365 0.000000149 14 6 -0.000000197 0.000000651 0.000000189 15 6 -0.000000595 0.000000799 -0.000000014 16 6 -0.000000029 0.000000424 0.000000067 17 6 -0.000000005 0.000000266 0.000000104 18 6 -0.000000119 -0.000000065 -0.000000077 19 6 -0.000000297 -0.000001755 -0.000000914 20 6 -0.000000201 -0.000000480 -0.000000275 21 6 -0.000000023 -0.000000635 -0.000000366 22 6 -0.000000070 -0.000001051 -0.000000545 23 6 -0.000000386 -0.000001257 -0.000000751 24 6 -0.000000488 -0.000001129 -0.000000810 25 6 -0.000000398 -0.000000760 -0.000000526 26 6 -0.000000001 0.000000517 0.000000276 27 6 -0.000000215 0.000000354 0.000000017 28 6 -0.000000235 0.000000512 0.000000108 29 6 -0.000000113 0.000000923 0.000000325 30 6 0.000000094 0.000001099 0.000000491 31 6 0.000000148 0.000000900 0.000000485 32 1 0.000001029 -0.000001115 0.000000109 33 1 0.000000943 0.000000166 0.000000676 34 1 -0.000000164 -0.000000160 -0.000000133 35 1 -0.000000051 0.000000929 0.000000384 36 1 0.000000045 0.000000258 0.000000145 37 1 0.000000120 -0.000000442 -0.000000131 38 1 0.000000028 -0.000001174 -0.000000501 39 1 -0.000000614 -0.000001338 -0.000000937 40 1 -0.000000528 -0.000000603 -0.000000589 41 1 -0.000000315 0.000000051 -0.000000176 42 1 -0.000000145 0.000001040 0.000000376 43 1 0.000000199 0.000001384 0.000000733 44 1 0.000000635 0.000000472 0.000000556 45 1 0.000000523 0.000000065 0.000000375 46 1 -0.000000801 0.000000541 -0.000000246 47 1 -0.000000795 0.000001028 -0.000000014 48 1 -0.000000678 0.000001001 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002041 RMS 0.000000606 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 0.000000030 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= -1.27D-11 DEPred=-1.49D-11 R= 8.57D-01 Trust test= 8.57D-01 RLast= 9.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-1.49919813D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 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0.01324 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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=-6.314828D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979390 6.699118 2 9 0 -1.993586 10.817059 2.790058 3 9 0 2.391080 9.345645 -0.041699 4 8 0 1.083796 8.428311 4.480285 5 7 0 1.110954 11.214349 5.090828 6 7 0 2.125217 10.941052 5.939608 7 7 0 2.681777 12.650528 4.565855 8 7 0 -0.489283 7.380109 6.492278 9 7 0 3.766233 4.199925 11.972469 10 6 0 3.039713 11.827073 5.584908 11 6 0 1.460311 12.231184 4.281564 12 6 0 -0.109732 10.439016 5.114066 13 6 0 -0.053226 9.196319 4.182439 14 6 0 -1.352498 8.344418 4.379584 15 6 0 -1.369605 7.119274 3.455853 16 6 0 -1.475248 7.895612 5.810158 17 6 0 -2.183636 7.277656 8.054229 18 6 0 -0.864002 7.030442 7.772138 19 6 0 2.981161 4.681983 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110540 6.363055 10.063674 22 6 0 0.820057 5.787227 10.912891 23 6 0 2.016352 5.273841 10.389998 24 6 0 2.265935 5.345789 9.012363 25 6 0 1.325524 5.921024 8.171986 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188209 9.284996 1.974456 28 6 0 1.302800 9.709725 0.659452 29 6 0 0.338855 10.493382 0.044094 30 6 0 -0.779689 10.860659 0.785681 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997088 11.884013 6.085693 33 1 0 0.802711 12.631584 3.522668 34 1 0 0.898809 7.980883 5.329979 35 1 0 -2.210899 8.979280 4.143884 36 1 0 -2.733831 7.070000 8.960797 37 1 0 -1.020625 6.776492 10.485654 38 1 0 0.630891 5.739996 11.979864 39 1 0 3.190903 4.948759 8.607953 40 1 0 1.514032 5.969867 7.105427 41 1 0 1.960923 8.672307 2.421531 42 1 0 0.461934 10.806429 -0.986570 43 1 0 -1.566283 11.471868 0.357105 44 1 0 -0.941653 11.087916 4.835977 45 1 0 -0.251920 10.115137 6.146431 46 1 0 -0.489821 6.497031 3.635495 47 1 0 -2.264910 6.519239 3.637492 48 1 0 -1.371360 7.427247 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927238 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795710 0.000000 5 N 5.446907 3.884527 5.610135 2.852282 0.000000 6 N 5.938299 5.186480 6.196132 3.086754 1.350499 7 N 7.632939 5.326733 5.677703 4.515305 2.192189 8 N 2.556056 5.270861 7.406259 2.760692 4.384772 9 N 9.349247 12.699553 13.141907 9.011522 10.178882 10 C 7.218612 5.845119 6.183600 4.073989 2.083184 11 C 6.596201 4.019172 5.280461 3.826630 1.345701 12 C 4.088691 3.015433 5.833647 2.422627 1.446290 13 C 4.036800 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848502 15 C 3.715556 3.808706 5.597531 2.963480 5.059244 16 C 1.737249 4.233737 7.162075 2.932752 4.268477 17 C 1.714649 6.346258 9.526209 4.977268 5.927362 18 C 2.543235 6.358895 8.775636 4.072377 5.347425 19 C 8.188894 11.583014 12.242485 7.976889 9.179140 20 C 3.982879 7.642661 9.472171 4.749097 6.060094 21 C 4.699298 8.734386 10.829243 6.071734 7.053814 22 C 6.073852 9.959729 11.624693 6.958685 7.964590 23 C 6.764698 10.225750 11.204478 6.763509 8.011903 24 C 6.297186 9.316404 9.899017 5.607060 7.152092 25 C 4.981851 7.997049 8.962593 4.469181 6.128529 26 C 5.267916 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035932 4.683780 29 C 7.843983 3.617370 2.352932 4.949672 5.156108 30 C 6.931673 2.343710 3.610207 4.799895 4.715286 31 C 5.611304 1.354449 4.068829 3.688062 3.682867 32 H 8.006222 6.920100 6.824039 4.796507 3.125377 33 H 6.777310 3.412990 5.101473 4.320132 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249231 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257164 10.606046 6.041049 6.850888 37 H 4.423487 8.746144 11.360697 6.574310 7.303585 38 H 6.770154 10.822060 12.673475 7.979715 8.812368 39 H 7.122451 9.755192 9.735954 5.795241 7.480239 40 H 4.926379 7.377063 7.952767 3.622212 5.632555 41 H 6.561039 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994052 6.125552 43 H 7.374026 2.555508 4.510054 5.769469 5.444451 44 H 4.150912 2.316400 6.159086 3.361913 2.072228 45 H 3.497175 3.845950 6.772778 2.721316 2.044502 46 H 4.208565 4.651743 5.471375 2.630549 5.189756 47 H 3.463580 4.388965 6.572919 3.945718 5.962609 48 H 4.611340 3.467618 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452120 6.445467 0.000000 9 N 9.194082 11.289228 7.632528 0.000000 10 C 1.321798 1.358184 5.749141 9.975077 0.000000 11 C 2.203554 1.322365 5.676364 11.356426 2.087228 12 C 2.434862 3.603310 3.376454 10.049231 3.473816 13 C 3.298083 4.422534 2.970542 10.011832 4.295819 14 C 4.612015 5.903614 2.477601 10.051375 5.733516 15 C 5.743588 6.945543 3.172203 10.364949 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038071 8.044175 2.306734 7.760540 7.353783 18 C 5.252282 7.378223 1.378668 6.862484 6.559774 19 C 8.260731 10.412962 6.486680 1.163207 9.126257 20 C 5.642884 7.882520 2.462903 5.393134 6.868960 21 C 6.554737 8.806552 3.732655 4.832391 7.735563 22 C 7.280034 9.531829 4.877854 3.510297 8.354281 23 C 7.206601 9.422258 5.089872 2.592218 8.190300 24 C 6.385028 8.561750 4.252118 3.510859 7.372464 25 C 5.551910 7.754343 2.871215 4.833520 6.671794 26 C 4.023904 4.382673 4.427093 11.345555 4.659748 27 C 4.398061 4.502544 5.182016 11.509319 4.788067 28 C 5.483848 5.080343 6.531503 12.822276 5.635614 29 C 6.176454 5.530722 7.208145 13.915483 6.306662 30 C 5.916748 5.429097 6.690576 13.790396 6.209216 31 C 4.909437 4.874145 5.366030 12.572105 5.435010 32 H 2.101052 2.151162 6.370086 9.682594 1.081941 33 H 3.232416 2.149299 6.169750 12.299368 3.147101 34 H 3.261644 5.056525 1.907529 8.163359 4.409267 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908181 8.932336 3.350784 7.717404 8.207325 37 H 6.921446 9.124478 4.073540 5.635896 8.124779 38 H 8.109789 10.340654 5.835955 3.493170 9.151525 39 H 6.645549 8.712922 4.891964 3.494528 7.514843 40 H 5.142505 7.241842 2.525471 5.647407 6.240716 41 H 4.189399 4.576461 4.923847 10.699615 4.596008 42 H 7.124365 6.257621 8.281162 14.916467 7.132389 43 H 6.713663 6.094984 7.452701 14.704882 6.976481 44 H 3.262708 3.955246 4.086050 10.978986 4.118073 45 H 2.525013 4.187244 2.767008 9.223774 3.752450 46 H 5.647715 6.984994 2.990157 9.638248 6.683350 47 H 6.642694 7.932483 3.470411 10.546362 7.752713 48 H 6.086790 6.954804 4.179245 11.326961 6.993730 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901004 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969526 2.522589 1.504339 2.481252 17 C 7.214485 4.789555 4.817746 3.915583 4.672557 18 C 6.680888 4.387784 4.270167 3.670775 4.346705 19 C 10.393948 8.972061 8.928115 8.919971 9.263381 20 C 7.399994 5.369003 5.282847 4.933550 5.478300 21 C 8.386614 6.411870 6.528368 6.146311 6.769077 22 C 9.268711 7.491997 7.594966 7.344612 7.885200 23 C 9.275062 7.683406 7.629075 7.543387 7.934274 24 C 8.392744 6.839698 6.597973 6.599051 6.872932 25 C 7.414288 5.641196 5.342752 5.237076 5.562503 26 C 3.319163 2.518453 1.525002 2.538019 2.997949 27 C 3.751908 3.587975 2.534604 3.622778 3.664328 28 C 4.416136 4.729767 3.809702 4.770121 4.655324 29 C 4.715270 5.090069 4.354538 5.125933 5.093480 30 C 4.372315 4.400176 3.851719 4.424445 4.634197 31 C 3.676385 3.114031 2.564716 3.127938 3.614973 32 H 3.132196 4.460723 5.220261 6.637591 7.643310 33 H 1.081055 2.858750 3.601246 4.874322 5.925283 34 H 4.413561 2.665744 1.923670 2.470586 3.066011 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131659 5.747478 5.877039 4.951741 5.671680 37 H 8.625511 6.564889 6.820700 6.312894 7.046800 38 H 10.103825 8.352754 8.556520 8.275332 8.863586 39 H 8.645594 7.296873 6.939115 7.074751 7.214811 40 H 6.868855 5.155135 4.627110 4.613644 4.791230 41 H 4.046720 3.828658 2.726203 3.862673 3.817610 42 H 5.547965 6.138368 5.438428 6.176509 6.056795 43 H 5.013802 5.081043 4.701132 5.099704 5.346587 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178950 46 H 6.091054 4.227280 2.788534 2.170420 1.092464 47 H 6.849702 4.710597 3.515007 2.171285 1.092981 48 H 5.882897 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327708 5.206822 4.270279 1.429010 2.800917 24 C 5.545463 4.944574 3.764667 2.452433 2.425319 25 C 4.161917 3.764109 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756189 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546681 30 C 5.875430 8.224401 7.967952 12.731051 9.097489 31 C 4.534315 6.862765 6.616150 11.491817 7.770046 32 H 6.777148 7.955816 7.073291 8.927410 7.172795 33 H 5.731591 7.623507 7.225560 11.306801 8.092717 34 H 2.423632 4.173432 3.158320 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829014 2.741457 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187452 5.883540 4.634031 2.675956 3.408612 40 H 3.784443 4.035256 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753094 6.897771 42 H 7.643366 10.059191 9.629702 13.924448 10.616715 43 H 6.521784 8.787392 8.671919 13.627368 9.876297 44 H 3.380023 5.139820 5.009009 9.885451 6.130858 45 H 2.556541 3.927152 3.540185 8.132905 4.485792 46 H 2.766994 4.796207 4.187644 8.573817 5.083992 47 H 2.690436 4.482117 4.395358 9.435812 5.582032 48 H 3.436360 5.706862 5.403215 10.241550 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036470 9.077446 9.031274 7.922572 6.712397 27 C 8.698272 9.605496 9.359303 8.137013 7.052982 28 C 10.081524 10.988723 10.717731 9.473261 8.413854 29 C 10.846822 11.853699 11.708772 10.518612 9.377772 30 C 10.332345 11.439374 11.457456 10.361849 9.131781 31 C 8.978978 10.110005 10.189889 9.146956 7.885057 32 H 7.948454 8.400367 8.132941 7.369577 6.859090 33 H 9.105670 10.072780 10.137530 9.239078 8.180532 34 H 5.103334 5.998936 5.846433 4.729979 3.535832 35 H 6.804414 8.074364 8.403206 7.546283 6.171290 36 H 2.932194 4.252799 5.275703 5.288972 4.291938 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247785 9.040379 8.663090 7.389034 6.406327 42 H 11.923891 12.919667 12.745668 11.534802 10.415955 43 H 11.065109 12.224335 12.325167 11.275115 10.012331 44 H 7.095342 8.254079 8.567405 7.791203 6.554832 45 H 5.426131 6.526797 6.825765 6.107359 4.917498 46 H 6.440752 7.428330 7.307559 6.150630 4.920063 47 H 6.779493 7.936264 8.091759 7.127045 5.814698 48 H 7.831981 8.935014 8.935033 7.822227 6.540012 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627971 5.616669 6.436677 7.198434 7.207981 33 H 3.174171 3.707454 4.121329 4.109446 3.623709 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600774 10.033371 9.220645 37 H 8.340742 9.143962 10.514580 11.166451 10.527486 38 H 10.055764 10.629479 12.015072 12.850781 12.390346 39 H 8.144751 8.174168 9.455707 10.593239 10.578473 40 H 5.893512 6.117443 7.455317 8.467919 8.313855 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996891 4.937645 4.995529 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324187 3.653435 4.731990 5.436514 5.219839 47 H 4.007345 4.726429 5.637063 5.957006 5.402466 48 H 2.666408 3.192195 3.926364 4.232195 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472042 0.000000 33 H 3.117169 4.163172 0.000000 34 H 4.434974 5.040323 4.990453 0.000000 35 H 2.835357 7.123707 4.775676 3.474753 0.000000 36 H 7.860922 8.760492 8.544682 5.216189 5.207827 37 H 9.150399 8.403801 9.278460 5.631675 6.818143 38 H 11.044746 9.155407 10.910897 7.022416 8.942668 39 H 9.441236 7.423576 9.517845 5.019221 8.084088 40 H 7.126866 6.494809 7.597407 2.752253 5.630490 41 H 3.369651 5.280825 4.269640 3.172574 4.523807 42 H 3.390748 7.979687 4.876530 6.933496 6.066636 43 H 2.136503 7.996104 4.120421 6.556915 4.579107 44 H 2.813042 5.156232 2.674041 3.644859 2.556623 45 H 4.109389 4.602900 3.785351 2.558478 3.022906 46 H 4.246922 7.426669 6.270256 2.646014 3.063027 47 H 4.426128 8.601577 6.839901 3.874279 2.512201 48 H 3.062287 7.887488 5.749384 3.741838 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312231 0.000000 38 H 4.712222 2.456521 0.000000 39 H 6.302907 4.960175 4.306913 0.000000 40 H 4.764140 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804194 10.086088 7.324581 5.426028 42 H 11.096123 12.249502 13.922130 11.567819 9.485760 43 H 9.734635 11.177289 13.144218 11.543754 9.235810 44 H 6.030730 7.107283 9.061362 8.306327 6.113527 45 H 4.832536 5.528681 7.345077 6.678591 4.606682 46 H 5.807127 6.876375 8.453260 6.377320 4.041504 47 H 5.372226 6.965038 8.864991 7.545713 5.158371 48 H 6.703007 8.111958 9.924058 8.087235 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538488 0.000000 45 H 4.566542 7.201887 6.089709 1.771813 0.000000 46 H 3.494521 6.390637 6.054388 4.766712 4.410452 47 H 4.896113 6.870053 5.981434 4.905119 4.824665 48 H 3.557314 5.128276 4.538818 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693260202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000013 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1332 709. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000023 0.000000707 0.000000332 2 9 0.000000343 0.000001090 0.000000672 3 9 -0.000000425 0.000000344 -0.000000117 4 8 -0.000000125 -0.000000072 -0.000000037 5 7 0.000000654 -0.000000258 0.000000503 6 7 0.000000672 -0.000000523 0.000000061 7 7 0.000001229 -0.000000492 0.000000516 8 7 -0.000000166 0.000000062 -0.000000119 9 7 -0.000000416 -0.000002045 -0.000001146 10 6 0.000000944 -0.000000713 0.000000202 11 6 0.000000850 -0.000000223 0.000000448 12 6 0.000000518 0.000000252 0.000000386 13 6 0.000000002 0.000000306 0.000000162 14 6 -0.000000174 0.000000665 0.000000171 15 6 -0.000000658 0.000000819 -0.000000039 16 6 -0.000000145 0.000000444 0.000000155 17 6 -0.000000071 0.000000260 0.000000116 18 6 -0.000000144 -0.000000032 -0.000000152 19 6 -0.000000376 -0.000001709 -0.000000968 20 6 -0.000000184 -0.000000491 -0.000000338 21 6 -0.000000067 -0.000000656 -0.000000273 22 6 -0.000000131 -0.000001051 -0.000000500 23 6 -0.000000262 -0.000001319 -0.000000752 24 6 -0.000000430 -0.000001136 -0.000000753 25 6 -0.000000396 -0.000000708 -0.000000586 26 6 -0.000000040 0.000000544 0.000000177 27 6 -0.000000212 0.000000345 0.000000025 28 6 -0.000000264 0.000000545 0.000000072 29 6 -0.000000110 0.000000902 0.000000329 30 6 0.000000077 0.000001093 0.000000550 31 6 0.000000117 0.000000903 0.000000467 32 1 0.000000991 -0.000001128 0.000000110 33 1 0.000000875 0.000000226 0.000000574 34 1 -0.000000171 -0.000000117 -0.000000179 35 1 -0.000000022 0.000000934 0.000000384 36 1 0.000000009 0.000000278 0.000000115 37 1 0.000000128 -0.000000483 -0.000000128 38 1 0.000000008 -0.000001184 -0.000000499 39 1 -0.000000608 -0.000001315 -0.000000952 40 1 -0.000000503 -0.000000601 -0.000000560 41 1 -0.000000335 0.000000060 -0.000000175 42 1 -0.000000147 0.000001050 0.000000361 43 1 0.000000205 0.000001389 0.000000722 44 1 0.000000641 0.000000457 0.000000598 45 1 0.000000529 0.000000036 0.000000309 46 1 -0.000000781 0.000000534 -0.000000236 47 1 -0.000000774 0.000001034 -0.000000023 48 1 -0.000000678 0.000000981 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002045 RMS 0.000000605 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 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= 2.36D-11 DEPred=-6.31D-12 R=-3.74D+00 Trust test=-3.74D+00 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-1.35278198D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235425D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11911 -0.00000 0.00000 -0.00000 -0.00000 2.11911 A80 2.08132 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08307 -0.00000 0.00000 -0.00000 -0.00000 2.08307 A82 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 A83 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14198 -0.00000 0.00000 -0.00000 -0.00000 3.14198 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11675 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11245 0.00000 0.00000 -0.00000 -0.00000 -3.11245 D5 1.28153 0.00000 0.00000 -0.00000 -0.00000 1.28153 D6 -0.82131 -0.00000 0.00000 -0.00000 -0.00000 -0.82131 D7 -2.92051 0.00000 0.00000 -0.00000 -0.00000 -2.92051 D8 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11642 0.00000 0.00000 -0.00000 -0.00000 3.11642 D10 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D11 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0.00000 0.00000 0.00000 0.01324 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000105 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.812498D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979386 6.699118 2 9 0 -1.993587 10.817063 2.790059 3 9 0 2.391072 9.345639 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110960 11.214344 5.090830 6 7 0 2.125212 10.941048 5.939623 7 7 0 2.681800 12.650504 4.565857 8 7 0 -0.489285 7.380114 6.492279 9 7 0 3.766241 4.199940 11.972470 10 6 0 3.039719 11.827058 5.584922 11 6 0 1.460334 12.231167 4.281558 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277651 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681995 11.262305 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110552 6.363032 10.063671 22 6 0 0.820047 5.787206 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265950 5.345822 9.012366 25 6 0 1.325537 5.921054 8.171990 26 6 0 0.071671 9.646019 2.730611 27 6 0 1.188203 9.284994 1.974452 28 6 0 1.302793 9.709722 0.659448 29 6 0 0.338849 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997090 11.883995 6.085717 33 1 0 0.802745 12.631564 3.522651 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979286 4.143888 36 1 0 -2.733835 7.069993 8.960795 37 1 0 -1.020648 6.776445 10.485649 38 1 0 0.630872 5.739955 11.979858 39 1 0 3.190929 4.948814 8.607959 40 1 0 1.514055 5.969916 7.105433 41 1 0 1.960916 8.672303 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566286 11.471870 0.357105 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489829 6.497034 3.635493 47 1 0 -2.264918 6.519245 3.637494 48 1 0 -1.371370 7.427252 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927242 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795711 0.000000 5 N 5.446912 3.884533 5.610138 2.852276 0.000000 6 N 5.938295 5.186486 6.196151 3.086756 1.350499 7 N 7.632945 5.326746 5.677700 4.515292 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349247 12.699551 13.141905 9.011520 10.178868 10 C 7.218611 5.845128 6.183616 4.073984 2.083185 11 C 6.596212 4.019183 5.280449 3.826615 1.345701 12 C 4.088699 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848501 15 C 3.715551 3.808705 5.597530 2.963482 5.059244 16 C 1.737249 4.233738 7.162075 2.932752 4.268475 17 C 1.714648 6.346261 9.526209 4.977269 5.927365 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242483 7.976887 9.179127 20 C 3.982879 7.642662 9.472171 4.749097 6.060088 21 C 4.699297 8.734394 10.829250 6.071742 7.053827 22 C 6.073851 9.959736 11.624699 6.958691 7.964597 23 C 6.764699 10.225749 11.204477 6.763508 8.011892 24 C 6.297188 9.316397 9.899009 5.607050 7.152063 25 C 4.981853 7.997042 8.962584 4.469169 6.128500 26 C 5.267918 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611307 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920110 6.824063 4.796505 3.125377 33 H 6.777328 3.413002 5.101442 4.320113 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746160 11.360711 6.574324 7.303614 38 H 6.770153 10.822071 12.673485 7.979725 8.812385 39 H 7.122453 9.755179 9.735939 5.795224 7.480196 40 H 4.926382 7.377048 7.952750 3.622188 5.632508 41 H 6.561040 4.513746 2.589579 2.251080 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150927 2.316398 6.159082 3.361913 2.072229 45 H 3.497180 3.845946 6.772780 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463572 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452109 6.445456 0.000000 9 N 9.194061 11.289197 7.632529 0.000000 10 C 1.321798 1.358184 5.749128 9.975045 0.000000 11 C 2.203554 1.322366 5.676356 11.356405 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298086 4.422531 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733514 15 C 5.743590 6.945539 3.172206 10.364954 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038065 8.044177 2.306733 7.760541 7.353777 18 C 5.252272 7.378216 1.378668 6.862484 6.559763 19 C 8.260711 10.412933 6.486681 1.163207 9.126227 20 C 5.642871 7.882507 2.462903 5.393135 6.868942 21 C 6.554742 8.806560 3.732658 4.832391 7.735565 22 C 7.280034 9.531830 4.877856 3.510297 8.354278 23 C 7.206583 9.422234 5.089873 2.592218 8.190273 24 C 6.384991 8.561703 4.252117 3.510859 7.372415 25 C 5.551872 7.754299 2.871213 4.833520 6.671748 26 C 4.023915 4.382675 4.427092 11.345554 4.659757 27 C 4.398077 4.502541 5.182016 11.509318 4.788078 28 C 5.483865 5.080343 6.531503 12.822274 5.635629 29 C 6.176471 5.530729 7.208145 13.915481 6.306679 30 C 5.916762 5.429109 6.690577 13.790394 6.209232 31 C 4.909447 4.874155 5.366030 12.572103 5.435022 32 H 2.101052 2.151162 6.370070 9.682554 1.081941 33 H 3.232416 2.149299 6.169745 12.299350 3.147101 34 H 3.261639 5.056509 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908175 8.932340 3.350784 7.717407 8.207320 37 H 6.921467 9.124507 4.073545 5.635895 8.124801 38 H 8.109800 10.340668 5.835957 3.493170 9.151533 39 H 6.645497 8.712854 4.891962 3.494528 7.514775 40 H 5.142449 7.241777 2.525467 5.647407 6.240650 41 H 4.189414 4.576451 4.923846 10.699614 4.596015 42 H 7.124383 6.257630 8.281162 14.916465 7.132408 43 H 6.713676 6.094999 7.452702 14.704881 6.976498 44 H 3.262706 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752448 46 H 5.647718 6.984985 2.990160 9.638255 6.683348 47 H 6.642694 7.932479 3.470413 10.546368 7.752711 48 H 6.086796 6.954802 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900999 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789562 4.817748 3.915583 4.672554 18 C 6.680886 4.387788 4.270168 3.670775 4.346705 19 C 10.393929 8.972060 8.928114 8.919972 9.263386 20 C 7.399987 5.369005 5.282848 4.933551 5.478302 21 C 8.386627 6.411886 6.528377 6.146314 6.769076 22 C 9.268717 7.492010 7.594973 7.344614 7.885200 23 C 9.275046 7.683406 7.629075 7.543388 7.934278 24 C 8.392707 6.839685 6.597965 6.599050 6.872940 25 C 7.414254 5.641181 5.342742 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751897 3.587976 2.534604 3.622778 3.664327 28 C 4.416128 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676390 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874321 5.925275 34 H 4.413546 2.665743 1.923669 2.470586 3.066013 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747487 5.877041 4.951741 5.671676 37 H 8.625544 6.564918 6.820716 6.312899 7.046796 38 H 10.103844 8.352774 8.556531 8.275335 8.863584 39 H 8.645540 7.296850 6.939100 7.074749 7.214821 40 H 6.868801 5.155107 4.627091 4.613641 4.791243 41 H 4.046703 3.828658 2.726203 3.862672 3.817610 42 H 5.547964 6.138367 5.438428 6.176510 6.056794 43 H 5.013811 5.081043 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732847 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764667 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907454 9.546682 30 C 5.875430 8.224403 7.967953 12.731050 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955806 7.073275 8.927372 7.172772 33 H 5.731593 7.623520 7.225563 11.306786 8.092713 34 H 2.423631 4.173432 3.158319 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940728 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888079 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616715 43 H 6.521785 8.787394 8.671920 13.627367 9.876298 44 H 3.380031 5.139834 5.009018 9.885453 6.130865 45 H 2.556541 3.927158 3.540190 8.132906 4.485797 46 H 2.766994 4.796204 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435817 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036478 9.077453 9.031273 7.922563 6.712388 27 C 8.698280 9.605502 9.359302 8.137004 7.052973 28 C 10.081531 10.988729 10.717730 9.473253 8.413846 29 C 10.846829 11.853706 11.708772 10.518604 9.377764 30 C 10.332353 11.439381 11.457456 10.361841 9.131773 31 C 8.978987 10.110012 10.189889 9.146948 7.885049 32 H 7.948451 8.400357 8.132907 7.369520 6.859038 33 H 9.105687 10.072791 10.137518 9.239046 8.180502 34 H 5.103341 5.998941 5.846432 4.729970 3.535821 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932191 4.252797 5.275705 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663089 7.389025 6.406318 42 H 11.923899 12.919674 12.745668 11.534794 10.415947 43 H 11.065117 12.224342 12.325167 11.275108 10.012324 44 H 7.095363 8.254095 8.567408 7.791193 6.554822 45 H 5.426150 6.526812 6.825768 6.107348 4.917485 46 H 6.440751 7.428331 7.307564 6.150640 4.920072 47 H 6.779487 7.936261 8.091763 7.127057 5.814710 48 H 7.831981 8.935015 8.935037 7.822234 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627983 5.616685 6.436699 7.198456 7.208000 33 H 3.174157 3.707429 4.121303 4.109429 3.623703 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220648 37 H 8.340757 9.143976 10.514595 11.166466 10.527501 38 H 10.055776 10.629490 12.015082 12.850792 12.390357 39 H 8.144736 8.174153 9.455692 10.593224 10.578460 40 H 5.893495 6.117424 7.455300 8.467903 8.313840 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995525 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653433 4.731987 5.436512 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163172 0.000000 34 H 4.434974 5.040314 4.990437 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760482 8.544699 5.216189 5.207827 37 H 9.150414 8.403818 9.278497 5.631688 6.818149 38 H 11.044757 9.155411 10.910919 7.022425 8.942672 39 H 9.441222 7.423499 9.517795 5.019207 8.084084 40 H 7.126851 6.494738 7.597358 2.752230 5.630486 41 H 3.369651 5.280838 4.269611 3.172575 4.523807 42 H 3.390748 7.979712 4.876514 6.933496 6.066637 43 H 2.136503 7.996124 4.120423 6.556915 4.579108 44 H 2.813039 5.156231 2.674049 3.644859 2.556626 45 H 4.109387 4.602896 3.785355 2.558479 3.022900 46 H 4.246920 7.426668 6.270242 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749375 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312220 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302913 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804207 10.086098 7.324564 5.426008 42 H 11.096124 12.249517 13.922141 11.567805 9.485745 43 H 9.734638 11.177305 13.144229 11.543741 9.235796 44 H 6.030744 7.107317 9.061386 8.306308 6.113505 45 H 4.832543 5.528713 7.345100 6.678571 4.606655 46 H 5.807123 6.876371 8.453258 6.377334 4.041521 47 H 5.372219 6.965026 8.864983 7.545730 5.158391 48 H 6.703003 8.111956 9.924057 8.087244 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390634 6.054385 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824662 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695054590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= -0.000012 -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 3.44D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3612 3446. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3643 726. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000048 0.000000722 0.000000300 2 9 0.000000287 0.000001106 0.000000665 3 9 -0.000000452 0.000000355 -0.000000109 4 8 -0.000000156 -0.000000023 -0.000000175 5 7 0.000000734 -0.000000151 0.000000280 6 7 0.000000765 -0.000000607 0.000000258 7 7 0.000000974 -0.000000543 0.000000399 8 7 -0.000000240 0.000000062 -0.000000081 9 7 -0.000000468 -0.000002021 -0.000001189 10 6 0.000000944 -0.000000777 0.000000190 11 6 0.000000900 -0.000000016 0.000000521 12 6 0.000000476 0.000000146 0.000000368 13 6 0.000000051 0.000000338 0.000000156 14 6 -0.000000197 0.000000649 0.000000180 15 6 -0.000000614 0.000000804 -0.000000018 16 6 -0.000000053 0.000000425 0.000000092 17 6 -0.000000013 0.000000272 0.000000095 18 6 -0.000000126 -0.000000063 -0.000000089 19 6 -0.000000131 -0.000001858 -0.000000759 20 6 -0.000000189 -0.000000487 -0.000000277 21 6 -0.000000049 -0.000000619 -0.000000396 22 6 -0.000000198 -0.000000995 -0.000000492 23 6 -0.000000419 -0.000001237 -0.000000806 24 6 -0.000000458 -0.000001124 -0.000000929 25 6 -0.000000445 -0.000000729 -0.000000551 26 6 -0.000000006 0.000000526 0.000000256 27 6 -0.000000211 0.000000350 0.000000020 28 6 -0.000000243 0.000000524 0.000000100 29 6 -0.000000114 0.000000918 0.000000332 30 6 0.000000096 0.000001095 0.000000502 31 6 0.000000138 0.000000904 0.000000479 32 1 0.000001016 -0.000001132 0.000000115 33 1 0.000000915 0.000000182 0.000000655 34 1 -0.000000168 -0.000000155 -0.000000142 35 1 -0.000000046 0.000000929 0.000000386 36 1 0.000000041 0.000000265 0.000000134 37 1 0.000000140 -0.000000448 -0.000000127 38 1 0.000000041 -0.000001174 -0.000000474 39 1 -0.000000596 -0.000001359 -0.000000935 40 1 -0.000000523 -0.000000618 -0.000000571 41 1 -0.000000318 0.000000051 -0.000000172 42 1 -0.000000146 0.000001042 0.000000373 43 1 0.000000199 0.000001384 0.000000731 44 1 0.000000640 0.000000461 0.000000568 45 1 0.000000528 0.000000059 0.000000366 46 1 -0.000000793 0.000000537 -0.000000243 47 1 -0.000000788 0.000001031 -0.000000017 48 1 -0.000000677 0.000000998 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002021 RMS 0.000000606 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 0.000000035 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= -2.55D-11 DEPred=-5.81D-12 R= 4.38D+00 Trust test= 4.38D+00 RLast= 5.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-2.38902608D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 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 0.000023 0.000004 NO Predicted change in Energy=-1.017290D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979389 6.699118 2 9 0 -1.993586 10.817057 2.790058 3 9 0 2.391082 9.345649 -0.041698 4 8 0 1.083796 8.428310 4.480285 5 7 0 1.110952 11.214349 5.090829 6 7 0 2.125216 10.941051 5.939607 7 7 0 2.681773 12.650531 4.565858 8 7 0 -0.489283 7.380107 6.492276 9 7 0 3.766233 4.199925 11.972469 10 6 0 3.039711 11.827074 5.584908 11 6 0 1.460307 12.231187 4.281568 12 6 0 -0.109733 10.439015 5.114067 13 6 0 -0.053226 9.196318 4.182439 14 6 0 -1.352498 8.344417 4.379583 15 6 0 -1.369603 7.119273 3.455852 16 6 0 -1.475248 7.895610 5.810156 17 6 0 -2.183636 7.277656 8.054228 18 6 0 -0.864002 7.030441 7.772137 19 6 0 2.981161 4.681982 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110535 6.363065 10.063675 22 6 0 0.820062 5.787237 10.912892 23 6 0 2.016352 5.273841 10.389998 24 6 0 2.265930 5.345779 9.012361 25 6 0 1.325519 5.921014 8.171985 26 6 0 0.071675 9.646019 2.730613 27 6 0 1.188210 9.284998 1.974456 28 6 0 1.302801 9.709728 0.659453 29 6 0 0.338856 10.493384 0.044095 30 6 0 -0.779688 10.860659 0.785681 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997087 11.884013 6.085693 33 1 0 0.802706 12.631588 3.522674 34 1 0 0.898810 7.980882 5.329979 35 1 0 -2.210899 8.979278 4.143883 36 1 0 -2.733830 7.070001 8.960797 37 1 0 -1.020616 6.776510 10.485655 38 1 0 0.630900 5.740013 11.979866 39 1 0 3.190895 4.948741 8.607951 40 1 0 1.514024 5.969850 7.105424 41 1 0 1.960924 8.672309 2.421531 42 1 0 0.461936 10.806432 -0.986569 43 1 0 -1.566283 11.471868 0.357106 44 1 0 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6.346256 9.526209 4.977267 5.927360 18 C 2.543235 6.358894 8.775636 4.072376 5.347424 19 C 8.188894 11.583014 12.242485 7.976889 9.179140 20 C 3.982879 7.642660 9.472171 4.749097 6.060093 21 C 4.699298 8.734382 10.829241 6.071730 7.053806 22 C 6.073852 9.959726 11.624691 6.958682 7.964583 23 C 6.764698 10.225749 11.204478 6.763509 8.011903 24 C 6.297186 9.316406 9.899020 5.607063 7.152098 25 C 4.981851 7.997052 8.962596 4.469185 6.128536 26 C 5.267916 2.374904 3.627062 2.359779 3.018340 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035932 4.683779 29 C 7.843983 3.617370 2.352932 4.949672 5.156108 30 C 6.931673 2.343710 3.610207 4.799895 4.715285 31 C 5.611304 1.354449 4.068829 3.688062 3.682867 32 H 8.006221 6.920099 6.824036 4.796507 3.125377 33 H 6.777307 3.412990 5.101479 4.320136 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249232 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257163 10.606046 6.041049 6.850885 37 H 4.423488 8.746137 11.360692 6.574304 7.303571 38 H 6.770154 10.822055 12.673471 7.979710 8.812357 39 H 7.122450 9.755196 9.735960 5.795247 7.480251 40 H 4.926378 7.377068 7.952773 3.622220 5.632569 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994052 6.125552 43 H 7.374025 2.555508 4.510054 5.769469 5.444450 44 H 4.150909 2.316400 6.159086 3.361913 2.072228 45 H 3.497173 3.845950 6.772778 2.721316 2.044502 46 H 4.208566 4.651744 5.471377 2.630548 5.189757 47 H 3.463582 4.388965 6.572920 3.945718 5.962609 48 H 4.611342 3.467619 4.882064 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452120 6.445468 0.000000 9 N 9.194082 11.289229 7.632528 0.000000 10 C 1.321798 1.358184 5.749142 9.975078 0.000000 11 C 2.203554 1.322366 5.676364 11.356427 2.087228 12 C 2.434862 3.603310 3.376454 10.049231 3.473816 13 C 3.298082 4.422535 2.970542 10.011832 4.295818 14 C 4.612015 5.903615 2.477601 10.051375 5.733516 15 C 5.743587 6.945544 3.172203 10.364949 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038070 8.044173 2.306734 7.760540 7.353781 18 C 5.252281 7.378222 1.378668 6.862484 6.559773 19 C 8.260731 10.412963 6.486681 1.163207 9.126258 20 C 5.642883 7.882520 2.462903 5.393134 6.868959 21 C 6.554729 8.806543 3.732654 4.832391 7.735554 22 C 7.280026 9.531821 4.877854 3.510297 8.354273 23 C 7.206601 9.422259 5.089872 2.592218 8.190300 24 C 6.385036 8.561759 4.252119 3.510859 7.372472 25 C 5.551918 7.754352 2.871216 4.833520 6.671803 26 C 4.023902 4.382674 4.427092 11.345555 4.659747 27 C 4.398058 4.502545 5.182016 11.509320 4.788065 28 C 5.483845 5.080344 6.531503 12.822276 5.635612 29 C 6.176452 5.530722 7.208145 13.915483 6.306660 30 C 5.916746 5.429097 6.690576 13.790396 6.209215 31 C 4.909435 4.874146 5.366030 12.572105 5.435009 32 H 2.101052 2.151162 6.370087 9.682595 1.081941 33 H 3.232416 2.149299 6.169751 12.299369 3.147101 34 H 3.261643 5.056527 1.907529 8.163359 4.409267 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908180 8.932333 3.350784 7.717404 8.207323 37 H 6.921431 9.124462 4.073539 5.635896 8.124763 38 H 8.109778 10.340641 5.835954 3.493171 9.151511 39 H 6.645562 8.712938 4.891965 3.494528 7.514859 40 H 5.142521 7.241860 2.525473 5.647407 6.240734 41 H 4.189396 4.576463 4.923847 10.699616 4.596006 42 H 7.124363 6.257622 8.281162 14.916467 7.132387 43 H 6.713662 6.094984 7.452701 14.704882 6.976480 44 H 3.262708 3.955245 4.086050 10.978986 4.118073 45 H 2.525014 4.187243 2.767007 9.223773 3.752451 46 H 5.647714 6.984995 2.990156 9.638248 6.683350 47 H 6.642693 7.932484 3.470410 10.546362 7.752713 48 H 6.086788 6.954805 4.179245 11.326961 6.993730 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392792 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901005 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969525 2.522588 1.504339 2.481252 17 C 7.214482 4.789552 4.817745 3.915583 4.672558 18 C 6.680886 4.387782 4.270166 3.670775 4.346705 19 C 10.393948 8.972061 8.928115 8.919971 9.263382 20 C 7.399993 5.369001 5.282846 4.933550 5.478300 21 C 8.386606 6.411863 6.528364 6.146310 6.769079 22 C 9.268703 7.491991 7.594963 7.344611 7.885201 23 C 9.275062 7.683405 7.629074 7.543387 7.934274 24 C 8.392751 6.839702 6.597976 6.599052 6.872931 25 C 7.414296 5.641200 5.342755 5.237076 5.562501 26 C 3.319165 2.518453 1.525002 2.538019 2.997949 27 C 3.751911 3.587975 2.534604 3.622778 3.664329 28 C 4.416139 4.729767 3.809702 4.770121 4.655325 29 C 4.715272 5.090069 4.354538 5.125933 5.093481 30 C 4.372316 4.400176 3.851719 4.424445 4.634197 31 C 3.676386 3.114031 2.564716 3.127938 3.614974 32 H 3.132195 4.460723 5.220260 6.637591 7.643309 33 H 1.081055 2.858750 3.601248 4.874324 5.925286 34 H 4.413563 2.665744 1.923670 2.470586 3.066010 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131655 5.747476 5.877038 4.951741 5.671681 37 H 8.625496 6.564877 6.820693 6.312891 7.046802 38 H 10.103813 8.352745 8.556515 8.275330 8.863588 39 H 8.645608 7.296881 6.939120 7.074753 7.214809 40 H 6.868871 5.155146 4.627117 4.613646 4.791227 41 H 4.046723 3.828657 2.726203 3.862673 3.817611 42 H 5.547967 6.138368 5.438428 6.176510 6.056796 43 H 5.013803 5.081043 4.701132 5.099703 5.346587 44 H 2.717326 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178950 46 H 6.091056 4.227280 2.788534 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882899 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597312 2.535712 1.469441 4.229928 0.000000 21 C 4.722664 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452352 2.424894 23 C 6.327708 5.206822 4.270279 1.429011 2.800917 24 C 5.545463 4.944573 3.764667 2.452433 2.425319 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290604 6.763101 27 C 4.872063 7.236187 6.550397 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546681 30 C 5.875430 8.224400 7.967951 12.731051 9.097488 31 C 4.534315 6.862764 6.616149 11.491817 7.770045 32 H 6.777148 7.955815 7.073291 8.927411 7.172794 33 H 5.731591 7.623503 7.225559 11.306802 8.092715 34 H 2.423632 4.173432 3.158319 7.100100 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829013 2.741459 2.729870 4.583061 2.163391 38 H 6.866424 5.069180 4.648109 2.675454 3.408064 39 H 6.187453 5.883539 4.634031 2.675956 3.408612 40 H 3.784444 4.035254 2.687819 4.592467 2.152602 41 H 4.888079 7.130898 6.269364 9.753095 6.897771 42 H 7.643366 10.059191 9.629701 13.924449 10.616715 43 H 6.521784 8.787391 8.671918 13.627368 9.876296 44 H 3.380023 5.139818 5.009007 9.885450 6.130856 45 H 2.556540 3.927149 3.540183 8.132904 4.485791 46 H 2.766994 4.796208 4.187644 8.573817 5.083993 47 H 2.690436 4.482119 4.395359 9.435812 5.582033 48 H 3.436360 5.706863 5.403216 10.241550 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036466 9.077443 9.031273 7.922574 6.712400 27 C 8.698269 9.605493 9.359303 8.137016 7.052985 28 C 10.081521 10.988720 10.717731 9.473264 8.413857 29 C 10.846818 11.853697 11.708772 10.518614 9.377775 30 C 10.332342 11.439371 11.457456 10.361851 9.131784 31 C 8.978974 10.110002 10.189889 9.146958 7.885060 32 H 7.948444 8.400358 8.132942 7.369586 6.859099 33 H 9.105662 10.072773 10.137530 9.239085 8.180539 34 H 5.103331 5.998933 5.846432 4.729982 3.535836 35 H 6.804413 8.074362 8.403206 7.546283 6.171291 36 H 2.932196 4.252799 5.275702 5.288970 4.291936 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875421 3.411257 2.158920 1.084779 2.148257 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247782 9.040377 8.663090 7.389037 6.406331 42 H 11.923888 12.919665 12.745668 11.534805 10.415958 43 H 11.065105 12.224332 12.325167 11.275117 10.012334 44 H 7.095335 8.254073 8.567403 7.791206 6.554836 45 H 5.426123 6.526791 6.825764 6.107363 4.917503 46 H 6.440754 7.428332 7.307559 6.150628 4.920060 47 H 6.779496 7.936267 8.091759 7.127043 5.814696 48 H 7.831982 8.935015 8.935033 7.822226 6.540011 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627970 5.616666 6.436674 7.198431 7.207979 33 H 3.174176 3.707460 4.121335 4.109451 3.623712 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600774 10.033371 9.220645 37 H 8.340735 9.143956 10.514575 11.166445 10.527479 38 H 10.055760 10.629475 12.015067 12.850777 12.390341 39 H 8.144756 8.174174 9.455713 10.593244 10.578478 40 H 5.893519 6.117450 7.455323 8.467925 8.313861 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995529 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324187 3.653436 4.731991 5.436515 5.219839 47 H 4.007345 4.726430 5.637063 5.957006 5.402466 48 H 2.666408 3.192195 3.926365 4.232196 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472040 0.000000 33 H 3.117172 4.163172 0.000000 34 H 4.434974 5.040323 4.990456 0.000000 35 H 2.835357 7.123707 4.775676 3.474753 0.000000 36 H 7.860921 8.760490 8.544678 5.216188 5.207827 37 H 9.150392 8.403785 9.278445 5.631670 6.818140 38 H 11.044741 9.155394 10.910885 7.022412 8.942667 39 H 9.441241 7.423593 9.517858 5.019226 8.084090 40 H 7.126872 6.494827 7.597422 2.752262 5.630492 41 H 3.369651 5.280822 4.269646 3.172574 4.523807 42 H 3.390748 7.979684 4.876535 6.933496 6.066636 43 H 2.136503 7.996103 4.120423 6.556915 4.579106 44 H 2.813042 5.156232 2.674039 3.644859 2.556623 45 H 4.109389 4.602900 3.785350 2.558478 3.022907 46 H 4.246923 7.426668 6.270260 2.646013 3.063027 47 H 4.426128 8.601576 6.839903 3.874279 2.512201 48 H 3.062288 7.887487 5.749388 3.741838 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312235 0.000000 38 H 4.712223 2.456521 0.000000 39 H 6.302905 4.960175 4.306913 0.000000 40 H 4.764137 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804188 10.086084 7.324587 5.426035 42 H 11.096122 12.249496 13.922126 11.567824 9.485766 43 H 9.734635 11.177283 13.144213 11.543759 9.235816 44 H 6.030727 7.107271 9.061353 8.306334 6.113536 45 H 4.832533 5.528668 7.345068 6.678599 4.606693 46 H 5.807128 6.876377 8.453262 6.377317 4.041500 47 H 5.372228 6.965043 8.864995 7.545709 5.158364 48 H 6.703008 8.111959 9.924059 8.087233 5.702665 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538488 0.000000 45 H 4.566542 7.201887 6.089709 1.771813 0.000000 46 H 3.494523 6.390638 6.054389 4.766711 4.410452 47 H 4.896114 6.870054 5.981434 4.905118 4.824665 48 H 3.557314 5.128277 4.538819 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693243533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000019 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 4.11D-15 for 2405. 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 4.22D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3144 1530. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000034 0.000000712 0.000000317 2 9 0.000000350 0.000001087 0.000000667 3 9 -0.000000423 0.000000341 -0.000000117 4 8 -0.000000140 -0.000000066 -0.000000025 5 7 0.000000760 -0.000000134 0.000000477 6 7 0.000000643 -0.000000570 0.000000076 7 7 0.000001126 -0.000000447 0.000000411 8 7 -0.000000151 0.000000043 -0.000000065 9 7 -0.000000371 -0.000002075 -0.000001106 10 6 0.000000939 -0.000000781 0.000000279 11 6 0.000000804 -0.000000255 0.000000412 12 6 0.000000521 0.000000260 0.000000387 13 6 0.000000004 0.000000287 0.000000160 14 6 -0.000000167 0.000000654 0.000000155 15 6 -0.000000666 0.000000824 -0.000000042 16 6 -0.000000211 0.000000473 0.000000141 17 6 -0.000000028 0.000000260 0.000000104 18 6 -0.000000121 -0.000000044 -0.000000145 19 6 -0.000000532 -0.000001610 -0.000001108 20 6 -0.000000196 -0.000000478 -0.000000382 21 6 -0.000000028 -0.000000677 -0.000000246 22 6 -0.000000058 -0.000001083 -0.000000518 23 6 -0.000000236 -0.000001332 -0.000000747 24 6 -0.000000439 -0.000001144 -0.000000655 25 6 -0.000000383 -0.000000718 -0.000000550 26 6 -0.000000027 0.000000538 0.000000180 27 6 -0.000000220 0.000000344 0.000000038 28 6 -0.000000264 0.000000550 0.000000059 29 6 -0.000000103 0.000000895 0.000000327 30 6 0.000000064 0.000001098 0.000000564 31 6 0.000000113 0.000000905 0.000000463 32 1 0.000001031 -0.000001123 0.000000132 33 1 0.000000924 0.000000207 0.000000622 34 1 -0.000000163 -0.000000110 -0.000000190 35 1 -0.000000020 0.000000933 0.000000390 36 1 -0.000000012 0.000000275 0.000000124 37 1 0.000000112 -0.000000488 -0.000000122 38 1 0.000000001 -0.000001184 -0.000000525 39 1 -0.000000627 -0.000001301 -0.000000953 40 1 -0.000000495 -0.000000600 -0.000000565 41 1 -0.000000340 0.000000060 -0.000000174 42 1 -0.000000148 0.000001052 0.000000360 43 1 0.000000206 0.000001390 0.000000719 44 1 0.000000642 0.000000450 0.000000613 45 1 0.000000525 0.000000035 0.000000303 46 1 -0.000000779 0.000000534 -0.000000236 47 1 -0.000000772 0.000001033 -0.000000024 48 1 -0.000000678 0.000000977 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002075 RMS 0.000000605 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 0.000000033 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= -6.37D-12 DEPred=-1.02D-11 R= 6.26D-01 Trust test= 6.26D-01 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-2.21662712D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11214 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 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2.09545 A59 2.09359 0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 0.00000 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0.00684 D84 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11695 -0.00000 0.00000 -0.00000 -0.00000 -3.11695 D88 0.01525 -0.00000 0.00000 -0.00000 -0.00000 0.01525 D89 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D91 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D92 -3.13162 -0.00000 0.00000 -0.00000 -0.00000 -3.13162 D93 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D94 0.00358 -0.00000 0.00000 -0.00000 -0.00000 0.00358 D95 -0.00368 -0.00000 0.00000 0.00000 0.00000 -0.00368 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13291 -0.00000 0.00000 0.00000 0.00000 -3.13291 D99 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D100 0.00489 -0.00000 0.00000 0.00000 0.00000 0.00489 D101 -3.12897 -0.00000 0.00000 0.00000 0.00000 -3.12897 D102 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0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-9.675901D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965473 7.979386 6.699118 2 9 0 -1.993587 10.817062 2.790058 3 9 0 2.391072 9.345639 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110959 11.214345 5.090830 6 7 0 2.125212 10.941048 5.939622 7 7 0 2.681800 12.650505 4.565857 8 7 0 -0.489284 7.380113 6.492279 9 7 0 3.766240 4.199939 11.972470 10 6 0 3.039719 11.827058 5.584922 11 6 0 1.460333 12.231167 4.281558 12 6 0 -0.109731 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277651 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981167 4.681994 11.262305 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110551 6.363033 10.063671 22 6 0 0.820048 5.787207 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265950 5.345821 9.012366 25 6 0 1.325537 5.921053 8.171990 26 6 0 0.071671 9.646019 2.730611 27 6 0 1.188203 9.284994 1.974452 28 6 0 1.302793 9.709722 0.659448 29 6 0 0.338849 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997089 11.883996 6.085716 33 1 0 0.802744 12.631564 3.522651 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979286 4.143888 36 1 0 -2.733834 7.069993 8.960795 37 1 0 -1.020647 6.776447 10.485649 38 1 0 0.630873 5.739957 11.979859 39 1 0 3.190928 4.948812 8.607959 40 1 0 1.514054 5.969914 7.105433 41 1 0 1.960917 8.672304 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566286 11.471869 0.357104 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489829 6.497034 3.635493 47 1 0 -2.264918 6.519244 3.637494 48 1 0 -1.371370 7.427251 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927242 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795711 0.000000 5 N 5.446912 3.884532 5.610138 2.852276 0.000000 6 N 5.938295 5.186486 6.196150 3.086756 1.350499 7 N 7.632945 5.326745 5.677700 4.515292 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349247 12.699552 13.141906 9.011521 10.178869 10 C 7.218611 5.845128 6.183615 4.073984 2.083184 11 C 6.596211 4.019183 5.280449 3.826615 1.345701 12 C 4.088698 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008576 5.879165 2.439818 3.848501 15 C 3.715551 3.808705 5.597530 2.963482 5.059244 16 C 1.737249 4.233738 7.162075 2.932752 4.268475 17 C 1.714649 6.346261 9.526209 4.977269 5.927365 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242484 7.976887 9.179128 20 C 3.982879 7.642662 9.472171 4.749097 6.060089 21 C 4.699297 8.734394 10.829250 6.071741 7.053826 22 C 6.073851 9.959736 11.624699 6.958691 7.964597 23 C 6.764699 10.225749 11.204477 6.763508 8.011893 24 C 6.297188 9.316397 9.899009 5.607050 7.152064 25 C 4.981853 7.997042 8.962585 4.469170 6.128501 26 C 5.267918 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611307 1.354449 4.068829 3.688062 3.682873 32 H 8.006218 6.920110 6.824062 4.796505 3.125377 33 H 6.777327 3.413001 5.101442 4.320113 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249224 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746159 11.360710 6.574324 7.303613 38 H 6.770153 10.822071 12.673485 7.979725 8.812385 39 H 7.122453 9.755179 9.735940 5.795225 7.480198 40 H 4.926382 7.377049 7.952751 3.622189 5.632510 41 H 6.561040 4.513746 2.589579 2.251080 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150926 2.316398 6.159082 3.361913 2.072229 45 H 3.497179 3.845946 6.772779 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463572 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452109 6.445456 0.000000 9 N 9.194062 11.289198 7.632529 0.000000 10 C 1.321798 1.358184 5.749128 9.975046 0.000000 11 C 2.203554 1.322366 5.676356 11.356406 2.087228 12 C 2.434862 3.603310 3.376454 10.049230 3.473816 13 C 3.298086 4.422531 2.970542 10.011832 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733515 15 C 5.743590 6.945539 3.172206 10.364954 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038065 8.044177 2.306733 7.760541 7.353777 18 C 5.252272 7.378216 1.378668 6.862484 6.559763 19 C 8.260712 10.412934 6.486681 1.163207 9.126228 20 C 5.642871 7.882507 2.462903 5.393135 6.868943 21 C 6.554742 8.806560 3.732658 4.832391 7.735565 22 C 7.280034 9.531830 4.877856 3.510297 8.354278 23 C 7.206584 9.422235 5.089873 2.592218 8.190274 24 C 6.384992 8.561705 4.252117 3.510859 7.372417 25 C 5.551873 7.754301 2.871213 4.833520 6.671750 26 C 4.023914 4.382675 4.427092 11.345554 4.659757 27 C 4.398076 4.502541 5.182016 11.509318 4.788078 28 C 5.483865 5.080343 6.531503 12.822275 5.635629 29 C 6.176470 5.530729 7.208145 13.915481 6.306679 30 C 5.916761 5.429108 6.690577 13.790395 6.209232 31 C 4.909447 4.874154 5.366030 12.572104 5.435022 32 H 2.101052 2.151162 6.370071 9.682556 1.081941 33 H 3.232416 2.149299 6.169745 12.299351 3.147101 34 H 3.261640 5.056509 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908175 8.932340 3.350784 7.717407 8.207320 37 H 6.921466 9.124506 4.073545 5.635895 8.124800 38 H 8.109800 10.340667 5.835957 3.493170 9.151533 39 H 6.645499 8.712857 4.891962 3.494528 7.514778 40 H 5.142451 7.241780 2.525468 5.647407 6.240653 41 H 4.189414 4.576451 4.923846 10.699614 4.596015 42 H 7.124382 6.257630 8.281162 14.916466 7.132408 43 H 6.713675 6.094999 7.452702 14.704881 6.976497 44 H 3.262706 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752448 46 H 5.647718 6.984985 2.990160 9.638254 6.683348 47 H 6.642694 7.932480 3.470413 10.546367 7.752711 48 H 6.086795 6.954802 4.179248 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900999 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789562 4.817748 3.915583 4.672554 18 C 6.680886 4.387788 4.270168 3.670775 4.346705 19 C 10.393930 8.972060 8.928114 8.919972 9.263386 20 C 7.399987 5.369005 5.282848 4.933551 5.478301 21 C 8.386627 6.411886 6.528377 6.146314 6.769076 22 C 9.268717 7.492009 7.594973 7.344614 7.885200 23 C 9.275047 7.683406 7.629075 7.543388 7.934277 24 C 8.392709 6.839685 6.597965 6.599050 6.872939 25 C 7.414255 5.641182 5.342743 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751897 3.587976 2.534604 3.622778 3.664327 28 C 4.416128 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874321 5.925275 34 H 4.413546 2.665743 1.923669 2.470586 3.066013 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747486 5.877041 4.951741 5.671676 37 H 8.625543 6.564917 6.820716 6.312899 7.046796 38 H 10.103843 8.352773 8.556531 8.275335 8.863584 39 H 8.645542 7.296851 6.939101 7.074749 7.214821 40 H 6.868803 5.155108 4.627092 4.613641 4.791242 41 H 4.046704 3.828658 2.726203 3.862672 3.817610 42 H 5.547964 6.138367 5.438428 6.176510 6.056794 43 H 5.013810 5.081043 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811385 4.223508 45 H 3.299565 1.091280 2.177376 2.732847 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403227 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764667 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519816 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907454 9.546682 30 C 5.875430 8.224403 7.967953 12.731051 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955806 7.073276 8.927373 7.172773 33 H 5.731593 7.623520 7.225563 11.306787 8.092714 34 H 2.423631 4.173432 3.158320 7.100099 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940728 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888079 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924448 10.616715 43 H 6.521785 8.787394 8.671920 13.627367 9.876298 44 H 3.380031 5.139834 5.009018 9.885453 6.130865 45 H 2.556541 3.927158 3.540190 8.132906 4.485797 46 H 2.766994 4.796204 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435816 5.582033 48 H 3.436360 5.706859 5.403216 10.241555 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036478 9.077453 9.031273 7.922564 6.712389 27 C 8.698280 9.605502 9.359302 8.137005 7.052973 28 C 10.081531 10.988729 10.717731 9.473254 8.413846 29 C 10.846829 11.853706 11.708772 10.518604 9.377764 30 C 10.332353 11.439381 11.457456 10.361841 9.131774 31 C 8.978987 10.110012 10.189889 9.146949 7.885050 32 H 7.948451 8.400358 8.132908 7.369522 6.859040 33 H 9.105687 10.072791 10.137519 9.239047 8.180503 34 H 5.103341 5.998941 5.846432 4.729971 3.535822 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932191 4.252797 5.275705 5.288976 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663089 7.389025 6.406318 42 H 11.923899 12.919674 12.745668 11.534795 10.415948 43 H 11.065117 12.224342 12.325167 11.275108 10.012324 44 H 7.095362 8.254095 8.567408 7.791194 6.554823 45 H 5.426150 6.526812 6.825768 6.107349 4.917486 46 H 6.440751 7.428331 7.307564 6.150640 4.920072 47 H 6.779487 7.936261 8.091763 7.127056 5.814709 48 H 7.831980 8.935015 8.935037 7.822234 6.540018 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627983 5.616685 6.436698 7.198456 7.208000 33 H 3.174157 3.707429 4.121303 4.109429 3.623703 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220647 37 H 8.340757 9.143976 10.514594 11.166466 10.527501 38 H 10.055775 10.629490 12.015082 12.850792 12.390357 39 H 8.144737 8.174153 9.455693 10.593225 10.578460 40 H 5.893496 6.117425 7.455301 8.467904 8.313841 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995525 4.059895 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653433 4.731987 5.436512 5.219836 47 H 4.007344 4.726429 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163172 0.000000 34 H 4.434974 5.040314 4.990438 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760482 8.544698 5.216189 5.207826 37 H 9.150414 8.403817 9.278496 5.631688 6.818149 38 H 11.044757 9.155411 10.910919 7.022425 8.942672 39 H 9.441223 7.423502 9.517797 5.019208 8.084084 40 H 7.126852 6.494740 7.597359 2.752231 5.630486 41 H 3.369651 5.280838 4.269611 3.172575 4.523807 42 H 3.390748 7.979712 4.876514 6.933496 6.066637 43 H 2.136503 7.996124 4.120423 6.556915 4.579108 44 H 2.813039 5.156231 2.674049 3.644859 2.556626 45 H 4.109387 4.602896 3.785355 2.558479 3.022901 46 H 4.246920 7.426668 6.270243 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749375 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312220 0.000000 38 H 4.712218 2.456520 0.000000 39 H 6.302913 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804207 10.086098 7.324565 5.426009 42 H 11.096124 12.249516 13.922141 11.567806 9.485746 43 H 9.734638 11.177304 13.144228 11.543741 9.235797 44 H 6.030744 7.107316 9.061385 8.306309 6.113506 45 H 4.832543 5.528712 7.345099 6.678572 4.606657 46 H 5.807124 6.876371 8.453258 6.377333 4.041520 47 H 5.372219 6.965026 8.864983 7.545729 5.158390 48 H 6.703003 8.111956 9.924057 8.087244 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494520 6.390634 6.054386 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824662 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1694994941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.33D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2797 397. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1332. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2615 2524. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000020 0.000000701 0.000000309 2 9 0.000000272 0.000001111 0.000000676 3 9 -0.000000469 0.000000360 -0.000000096 4 8 -0.000000136 -0.000000026 -0.000000199 5 7 0.000000560 -0.000000131 0.000000156 6 7 0.000000937 -0.000000665 0.000000435 7 7 0.000000843 -0.000000660 0.000000433 8 7 -0.000000176 0.000000058 -0.000000138 9 7 -0.000000408 -0.000002058 -0.000001134 10 6 0.000000944 -0.000000679 0.000000085 11 6 0.000001140 0.000000143 0.000000521 12 6 0.000000405 0.000000044 0.000000352 13 6 0.000000060 0.000000331 0.000000172 14 6 -0.000000186 0.000000645 0.000000203 15 6 -0.000000609 0.000000803 -0.000000010 16 6 -0.000000157 0.000000463 0.000000037 17 6 -0.000000047 0.000000287 0.000000069 18 6 -0.000000199 -0.000000077 0.000000026 19 6 -0.000000418 -0.000001681 -0.000001022 20 6 -0.000000181 -0.000000482 -0.000000279 21 6 -0.000000036 -0.000000634 -0.000000329 22 6 -0.000000029 -0.000001067 -0.000000556 23 6 -0.000000318 -0.000001299 -0.000000699 24 6 -0.000000476 -0.000001146 -0.000000743 25 6 -0.000000374 -0.000000766 -0.000000546 26 6 -0.000000010 0.000000528 0.000000277 27 6 -0.000000171 0.000000341 -0.000000017 28 6 -0.000000250 0.000000532 0.000000084 29 6 -0.000000110 0.000000911 0.000000349 30 6 0.000000119 0.000001090 0.000000478 31 6 0.000000112 0.000000933 0.000000454 32 1 0.000000976 -0.000001147 0.000000106 33 1 0.000000902 0.000000159 0.000000669 34 1 -0.000000175 -0.000000161 -0.000000122 35 1 -0.000000044 0.000000933 0.000000385 36 1 0.000000056 0.000000265 0.000000129 37 1 0.000000127 -0.000000434 -0.000000136 38 1 0.000000024 -0.000001158 -0.000000510 39 1 -0.000000632 -0.000001341 -0.000000948 40 1 -0.000000533 -0.000000611 -0.000000600 41 1 -0.000000317 0.000000049 -0.000000165 42 1 -0.000000147 0.000001039 0.000000383 43 1 0.000000200 0.000001382 0.000000737 44 1 0.000000634 0.000000485 0.000000555 45 1 0.000000532 0.000000058 0.000000400 46 1 -0.000000792 0.000000538 -0.000000243 47 1 -0.000000788 0.000001033 -0.000000016 48 1 -0.000000677 0.000001002 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000607 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 0.000000042 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= 1.27D-11 DEPred=-9.68D-12 R=-1.32D+00 Trust test=-1.32D+00 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-3.16685874D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 -0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 -0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 -0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11215 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 -0.00000 0.00000 0.00000 0.00000 2.14388 A41 2.15705 0.00000 0.00000 -0.00000 -0.00000 2.15705 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 0.00000 -0.00000 -0.00000 2.24930 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11524 -0.00000 0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07542 0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09904 -0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 -0.00000 0.00000 -0.00000 -0.00000 2.09545 A59 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A60 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A66 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10125 0.00000 0.00000 -0.00000 -0.00000 2.10125 A72 2.06962 -0.00000 0.00000 0.00000 0.00000 2.06962 A73 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A74 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A75 2.06190 0.00000 0.00000 -0.00000 -0.00000 2.06190 A76 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A77 2.11967 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-3.13235 0.00000 0.00000 0.00000 0.00000 -3.13235 D12 -3.11433 0.00000 0.00000 -0.00000 -0.00000 -3.11433 D13 0.03879 -0.00000 0.00000 -0.00000 -0.00000 0.03879 D14 -1.55501 0.00000 0.00000 0.00001 0.00001 -1.55499 D15 2.58200 0.00000 0.00000 0.00002 0.00002 2.58201 D16 0.54351 0.00000 0.00000 0.00002 0.00002 0.54352 D17 1.55411 0.00000 0.00000 0.00002 0.00002 1.55413 D18 -0.59207 0.00000 0.00000 0.00002 0.00002 -0.59205 D19 -2.63056 0.00000 0.00000 0.00002 0.00002 -2.63054 D20 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00194 -0.00000 0.00000 -0.00000 -0.00000 0.00194 D25 3.13150 -0.00000 0.00000 0.00000 0.00000 3.13150 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12396 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D30 0.92915 0.00000 0.00000 0.00001 0.00001 0.92916 D31 3.04369 0.00000 0.00000 0.00001 0.00001 3.04370 D32 -1.12534 0.00000 0.00000 0.00001 0.00001 -1.12533 D33 3.05757 -0.00000 0.00000 0.00001 0.00001 3.05758 D34 -1.11107 0.00000 0.00000 0.00001 0.00001 -1.11106 D35 1.00308 0.00000 0.00000 0.00001 0.00001 1.00309 D36 -1.13879 -0.00000 0.00000 0.00001 0.00001 -1.13878 D37 0.97575 0.00000 0.00000 0.00001 0.00001 0.97576 D38 3.08990 0.00000 0.00000 0.00001 0.00001 3.08991 D39 -1.05793 0.00000 0.00000 0.00000 0.00000 -1.05793 D40 1.07178 0.00000 0.00000 0.00000 0.00000 1.07178 D41 3.13584 -0.00000 0.00000 0.00000 0.00000 3.13584 D42 3.11586 0.00000 0.00000 0.00000 0.00000 3.11586 D43 -1.03762 0.00000 0.00000 0.00000 0.00000 -1.03761 D44 1.02644 -0.00000 0.00000 0.00000 0.00000 1.02645 D45 1.00841 0.00000 0.00000 0.00000 0.00000 1.00841 D46 3.13812 0.00000 0.00000 0.00000 0.00000 3.13812 D47 -1.08101 -0.00000 0.00000 0.00000 0.00000 -1.08100 D48 -0.01089 -0.00000 0.00000 -0.00000 -0.00000 -0.01089 D49 -3.13946 0.00000 0.00000 -0.00000 -0.00000 -3.13946 D50 2.07147 0.00000 0.00000 -0.00000 -0.00000 2.07147 D51 -1.05710 0.00000 0.00000 -0.00000 -0.00000 -1.05710 D52 -2.10969 -0.00000 0.00000 -0.00000 -0.00000 -2.10969 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00833 -0.00000 0.00000 0.00000 0.00000 1.00833 D55 3.10322 -0.00000 0.00000 0.00000 0.00000 3.10322 D56 -1.09004 -0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13136 0.00000 0.00000 0.00000 0.00000 -1.13136 D58 0.96352 0.00000 0.00000 0.00000 0.00000 0.96352 D59 3.05346 0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08729 -0.00000 0.00000 0.00000 0.00000 3.08729 D61 -1.10100 -0.00000 0.00000 0.00000 0.00000 -1.10100 D62 0.98893 -0.00000 0.00000 0.00000 0.00000 0.98893 D63 2.36268 -0.00000 0.00000 -0.00001 -0.00001 2.36267 D64 -0.80738 -0.00000 0.00000 -0.00001 -0.00001 -0.80739 D65 -1.76931 -0.00000 0.00000 -0.00001 -0.00001 -1.76932 D66 1.34381 -0.00000 0.00000 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0.00000 0.00000 3.13969 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11695 0.00000 0.00000 0.00000 0.00000 -3.11695 D88 0.01525 0.00000 0.00000 0.00000 0.00000 0.01525 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D94 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D95 -0.00368 0.00000 0.00000 -0.00000 -0.00000 -0.00368 D96 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13291 0.00000 0.00000 -0.00000 -0.00000 -3.13291 D99 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D100 0.00489 0.00000 0.00000 -0.00000 -0.00000 0.00489 D101 -3.12897 0.00000 0.00000 -0.00000 -0.00000 -3.12897 D102 0.01324 0.00000 0.00000 -0.00000 -0.00000 0.01324 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D106 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12946 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D111 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D112 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D113 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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=-1.315544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965469 7.979391 6.699118 2 9 0 -1.993586 10.817056 2.790058 3 9 0 2.391084 9.345650 -0.041697 4 8 0 1.083797 8.428310 4.480286 5 7 0 1.110950 11.214351 5.090828 6 7 0 2.125217 10.941053 5.939604 7 7 0 2.681768 12.650537 4.565857 8 7 0 -0.489283 7.380106 6.492276 9 7 0 3.766230 4.199920 11.972469 10 6 0 3.039709 11.827079 5.584904 11 6 0 1.460302 12.231191 4.281568 12 6 0 -0.109733 10.439014 5.114067 13 6 0 -0.053225 9.196318 4.182439 14 6 0 -1.352497 8.344416 4.379583 15 6 0 -1.369601 7.119272 3.455852 16 6 0 -1.475247 7.895610 5.810156 17 6 0 -2.183635 7.277658 8.054229 18 6 0 -0.864002 7.030442 7.772138 19 6 0 2.981160 4.681979 11.262304 20 6 0 0.123673 6.433769 8.681939 21 6 0 -0.110533 6.363070 10.063676 22 6 0 0.820064 5.787240 10.912892 23 6 0 2.016351 5.273838 10.389998 24 6 0 2.265926 5.345771 9.012360 25 6 0 1.325516 5.921007 8.171984 26 6 0 0.071676 9.646019 2.730613 27 6 0 1.188212 9.284998 1.974457 28 6 0 1.302803 9.709728 0.659454 29 6 0 0.338858 10.493385 0.044096 30 6 0 -0.779687 10.860659 0.785681 31 6 0 -0.892152 10.436132 2.099934 32 1 0 3.997086 11.884020 6.085687 33 1 0 0.802698 12.631592 3.522677 34 1 0 0.898810 7.980881 5.329979 35 1 0 -2.210898 8.979277 4.143882 36 1 0 -2.733829 7.070003 8.960798 37 1 0 -1.020611 6.776520 10.485657 38 1 0 0.630904 5.740021 11.979867 39 1 0 3.190888 4.948728 8.607949 40 1 0 1.514019 5.969839 7.105423 41 1 0 1.960926 8.672310 2.421532 42 1 0 0.461938 10.806432 -0.986568 43 1 0 -1.566282 11.471867 0.357106 44 1 0 -0.941656 11.087912 4.835978 45 1 0 -0.251920 10.115134 6.146432 46 1 0 -0.489817 6.497029 3.635495 47 1 0 -2.264906 6.519235 3.637489 48 1 0 -1.371355 7.427244 2.407450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927236 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639106 4.246559 4.795710 0.000000 5 N 5.446903 3.884525 5.610134 2.852283 0.000000 6 N 5.938298 5.186478 6.196124 3.086753 1.350499 7 N 7.632934 5.326729 5.677704 4.515311 2.192189 8 N 2.556056 5.270861 7.406260 2.760692 4.384774 9 N 9.349246 12.699553 13.141907 9.011523 10.178886 10 C 7.218610 5.845115 6.183594 4.073991 2.083184 11 C 6.596195 4.019169 5.280466 3.826636 1.345701 12 C 4.088687 3.015433 5.833647 2.422628 1.446290 13 C 4.036799 2.886264 4.882650 1.404054 2.500587 14 C 2.848713 3.008577 5.879165 2.439818 3.848502 15 C 3.715558 3.808707 5.597532 2.963479 5.059245 16 C 1.737249 4.233736 7.162075 2.932752 4.268477 17 C 1.714649 6.346255 9.526209 4.977267 5.927359 18 C 2.543235 6.358894 8.775636 4.072376 5.347425 19 C 8.188894 11.583014 12.242485 7.976889 9.179143 20 C 3.982879 7.642660 9.472171 4.749097 6.060095 21 C 4.699298 8.734380 10.829239 6.071729 7.053805 22 C 6.073852 9.959724 11.624690 6.958681 7.964582 23 C 6.764698 10.225749 11.204478 6.763509 8.011906 24 C 6.297185 9.316408 9.899022 5.607065 7.152105 25 C 4.981850 7.997053 8.962598 4.469187 6.128543 26 C 5.267915 2.374904 3.627062 2.359779 3.018339 27 C 6.424959 3.624395 2.348501 2.650282 3.666080 28 C 7.595377 4.078214 1.344813 4.035932 4.683778 29 C 7.843982 3.617370 2.352932 4.949672 5.156106 30 C 6.931672 2.343710 3.610207 4.799895 4.715283 31 C 5.611303 1.354449 4.068829 3.688062 3.682865 32 H 8.006222 6.920096 6.824031 4.796508 3.125377 33 H 6.777303 3.412986 5.101484 4.320140 2.136046 34 H 4.099658 4.781322 5.739719 0.977953 3.249234 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448641 7.257162 10.606047 6.041048 6.850884 37 H 4.423488 8.746134 11.360689 6.574301 7.303566 38 H 6.770154 10.822053 12.673468 7.979708 8.812354 39 H 7.122450 9.755199 9.735963 5.795251 7.480261 40 H 4.926377 7.377071 7.952777 3.622225 5.632580 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877446 4.504732 2.597744 5.994052 6.125550 43 H 7.374024 2.555508 4.510054 5.769469 5.444448 44 H 4.150905 2.316400 6.159087 3.361913 2.072228 45 H 3.497171 3.845951 6.772777 2.721315 2.044503 46 H 4.208567 4.651744 5.471378 2.630548 5.189757 47 H 3.463584 4.388966 6.572920 3.945718 5.962609 48 H 4.611343 3.467620 4.882064 3.365495 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452124 6.445472 0.000000 9 N 9.194088 11.289238 7.632528 0.000000 10 C 1.321798 1.358184 5.749146 9.975087 0.000000 11 C 2.203554 1.322365 5.676367 11.356433 2.087228 12 C 2.434863 3.603310 3.376454 10.049232 3.473816 13 C 3.298081 4.422536 2.970542 10.011833 4.295818 14 C 4.612015 5.903615 2.477601 10.051375 5.733517 15 C 5.743587 6.945545 3.172202 10.364948 6.792520 16 C 4.717502 6.437266 1.305051 8.894116 5.990995 17 C 6.038072 8.044173 2.306734 7.760539 7.353783 18 C 5.252284 7.378224 1.378668 6.862483 6.559777 19 C 8.260737 10.412971 6.486680 1.163207 9.126267 20 C 5.642888 7.882524 2.462903 5.393134 6.868965 21 C 6.554729 8.806543 3.732654 4.832391 7.735555 22 C 7.280028 9.531823 4.877853 3.510297 8.354276 23 C 7.206607 9.422266 5.089872 2.592218 8.190308 24 C 6.385046 8.561771 4.252119 3.510859 7.372486 25 C 5.551928 7.754363 2.871216 4.833519 6.671815 26 C 4.023900 4.382674 4.427093 11.345555 4.659745 27 C 4.398055 4.502546 5.182017 11.509320 4.788063 28 C 5.483841 5.080343 6.531503 12.822276 5.635608 29 C 6.176448 5.530720 7.208145 13.915483 6.306655 30 C 5.916743 5.429094 6.690576 13.790396 6.209211 31 C 4.909433 4.874143 5.366030 12.572105 5.435006 32 H 2.101052 2.151162 6.370091 9.682607 1.081941 33 H 3.232417 2.149299 6.169753 12.299374 3.147101 34 H 3.261646 5.056531 1.907530 8.163359 4.409271 35 H 5.086755 6.131427 3.322087 10.947835 6.144542 36 H 6.908181 8.932332 3.350784 7.717403 8.207324 37 H 6.921428 9.124457 4.073538 5.635896 8.124760 38 H 8.109777 10.340640 5.835953 3.493170 9.151512 39 H 6.645576 8.712954 4.891966 3.494528 7.514876 40 H 5.142535 7.241875 2.525474 5.647407 6.240750 41 H 4.189394 4.576465 4.923847 10.699616 4.596005 42 H 7.124358 6.257619 8.281162 14.916467 7.132382 43 H 6.713659 6.094979 7.452701 14.704882 6.976475 44 H 3.262709 3.955245 4.086049 10.978986 4.118073 45 H 2.525015 4.187244 2.767007 9.223773 3.752451 46 H 5.647714 6.984998 2.990155 9.638246 6.683351 47 H 6.642694 7.932484 3.470410 10.546360 7.752714 48 H 6.086788 6.954805 4.179244 11.326959 6.993729 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392793 1.554162 0.000000 14 C 4.798798 2.543870 1.566113 0.000000 15 C 5.901006 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969525 2.522588 1.504339 2.481252 17 C 7.214481 4.789551 4.817744 3.915583 4.672559 18 C 6.680887 4.387782 4.270166 3.670775 4.346705 19 C 10.393954 8.972061 8.928115 8.919971 9.263380 20 C 7.399996 5.369001 5.282846 4.933550 5.478300 21 C 8.386604 6.411860 6.528363 6.146310 6.769079 22 C 9.268703 7.491989 7.594962 7.344610 7.885201 23 C 9.275067 7.683406 7.629075 7.543386 7.934272 24 C 8.392760 6.839706 6.597978 6.599052 6.872929 25 C 7.414305 5.641204 5.342757 5.237077 5.562499 26 C 3.319165 2.518453 1.525002 2.538019 2.997950 27 C 3.751913 3.587975 2.534604 3.622779 3.664329 28 C 4.416140 4.729767 3.809702 4.770121 4.655325 29 C 4.715271 5.090069 4.354538 5.125933 5.093481 30 C 4.372314 4.400176 3.851719 4.424445 4.634198 31 C 3.676385 3.114031 2.564716 3.127938 3.614974 32 H 3.132195 4.460723 5.220260 6.637592 7.643310 33 H 1.081055 2.858750 3.601250 4.874324 5.925287 34 H 4.413566 2.665745 1.923670 2.470586 3.066010 35 H 4.906283 2.736236 2.168904 1.093369 2.154248 36 H 8.131653 5.747474 5.877037 4.951741 5.671682 37 H 8.625490 6.564872 6.820690 6.312891 7.046803 38 H 10.103811 8.352742 8.556513 8.275330 8.863588 39 H 8.645621 7.296887 6.939123 7.074753 7.214806 40 H 6.868884 5.155152 4.627121 4.613646 4.791224 41 H 4.046726 3.828657 2.726203 3.862673 3.817611 42 H 5.547966 6.138367 5.438428 6.176510 6.056796 43 H 5.013800 5.081043 4.701132 5.099703 5.346588 44 H 2.717325 1.091099 2.189646 2.811380 4.223505 45 H 3.299563 1.091280 2.177377 2.732850 4.178950 46 H 6.091058 4.227279 2.788534 2.170420 1.092464 47 H 6.849704 4.710597 3.515007 2.171285 1.092981 48 H 5.882899 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433011 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722663 3.028547 2.502848 3.717706 1.403227 22 C 5.979263 4.406303 3.774383 2.452351 2.424894 23 C 6.327708 5.206821 4.270278 1.429010 2.800917 24 C 5.545463 4.944573 3.764667 2.452433 2.425318 25 C 4.161918 3.764108 2.486908 3.718390 1.402643 26 C 3.865293 6.247916 5.756189 10.290604 6.763101 27 C 4.872064 7.236186 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745429 29 C 6.579276 8.992558 8.553449 12.907455 9.546681 30 C 5.875429 8.224400 7.967951 12.731051 9.097488 31 C 4.534315 6.862764 6.616149 11.491817 7.770045 32 H 6.777150 7.955818 7.073296 8.927422 7.172801 33 H 5.731590 7.623501 7.225558 11.306806 8.092717 34 H 2.423632 4.173432 3.158319 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607623 2.940727 37 H 4.829012 2.741460 2.729869 4.583061 2.163391 38 H 6.866423 5.069181 4.648109 2.675454 3.408064 39 H 6.187453 5.883538 4.634031 2.675956 3.408612 40 H 3.784444 4.035253 2.687818 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753095 6.897772 42 H 7.643366 10.059191 9.629702 13.924449 10.616715 43 H 6.521784 8.787390 8.671918 13.627368 9.876296 44 H 3.380021 5.139814 5.009005 9.885450 6.130855 45 H 2.556541 3.927147 3.540183 8.132904 4.485790 46 H 2.766994 4.796208 4.187644 8.573815 5.083992 47 H 2.690437 4.482120 4.395359 9.435810 5.582032 48 H 3.436360 5.706864 5.403216 10.241548 6.526202 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036465 9.077442 9.031274 7.922576 6.712402 27 C 8.698268 9.605492 9.359303 8.137018 7.052987 28 C 10.081519 10.988719 10.717731 9.473266 8.413859 29 C 10.846817 11.853695 11.708772 10.518616 9.377777 30 C 10.332340 11.439370 11.457456 10.361853 9.131785 31 C 8.978973 10.110001 10.189889 9.146960 7.885062 32 H 7.948447 8.400363 8.132952 7.369601 6.859113 33 H 9.105659 10.072772 10.137534 9.239093 8.180547 34 H 5.103329 5.998932 5.846432 4.729983 3.535838 35 H 6.804412 8.074362 8.403206 7.546284 6.171292 36 H 2.932197 4.252800 5.275702 5.288969 4.291935 37 H 1.085012 2.132906 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247781 9.040375 8.663090 7.389039 6.406333 42 H 11.923887 12.919663 12.745668 11.534806 10.415960 43 H 11.065103 12.224331 12.325167 11.275119 10.012335 44 H 7.095331 8.254070 8.567403 7.791209 6.554839 45 H 5.426120 6.526788 6.825764 6.107366 4.917506 46 H 6.440754 7.428331 7.307557 6.150626 4.920058 47 H 6.779497 7.936268 8.091758 7.127040 5.814693 48 H 7.831982 8.935014 8.935031 7.822224 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627967 5.616663 6.436669 7.198426 7.207974 33 H 3.174178 3.707465 4.121339 4.109453 3.623712 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766228 4.043986 5.002089 5.059845 4.106760 36 H 7.302186 8.312495 9.600774 10.033371 9.220644 37 H 8.340733 9.143953 10.514572 11.166442 10.527476 38 H 10.055758 10.629473 12.015065 12.850774 12.390339 39 H 8.144759 8.174177 9.455716 10.593247 10.578481 40 H 5.893523 6.117454 7.455327 8.467928 8.313864 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745626 3.996891 4.937645 4.995530 4.059899 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324188 3.653437 4.731992 5.436516 5.219840 47 H 4.007345 4.726430 5.637064 5.957006 5.402466 48 H 2.666408 3.192196 3.926365 4.232196 3.842986 31 32 33 34 35 31 C 0.000000 32 H 6.472037 0.000000 33 H 3.117171 4.163172 0.000000 34 H 4.434974 5.040327 4.990460 0.000000 35 H 2.835356 7.123707 4.775674 3.474753 0.000000 36 H 7.860920 8.760493 8.544674 5.216188 5.207827 37 H 9.150389 8.403783 9.278438 5.631667 6.818140 38 H 11.044739 9.155395 10.910882 7.022410 8.942666 39 H 9.441244 7.423613 9.517870 5.019229 8.084090 40 H 7.126875 6.494845 7.597433 2.752267 5.630492 41 H 3.369651 5.280820 4.269652 3.172574 4.523807 42 H 3.390748 7.979678 4.876537 6.933496 6.066636 43 H 2.136503 7.996098 4.120420 6.556915 4.579106 44 H 2.813043 5.156232 2.674038 3.644858 2.556622 45 H 4.109390 4.602901 3.785349 2.558478 3.022908 46 H 4.246924 7.426669 6.270262 2.646012 3.063027 47 H 4.426128 8.601577 6.839903 3.874278 2.512201 48 H 3.062288 7.887486 5.749389 3.741837 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312238 0.000000 38 H 4.712225 2.456521 0.000000 39 H 6.302903 4.960175 4.306913 0.000000 40 H 4.764136 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804186 10.086082 7.324590 5.426039 42 H 11.096122 12.249493 13.922123 11.567827 9.485769 43 H 9.734634 11.177280 13.144211 11.543761 9.235819 44 H 6.030723 7.107264 9.061348 8.306339 6.113541 45 H 4.832531 5.528662 7.345064 6.678604 4.606699 46 H 5.807129 6.876378 8.453262 6.377313 4.041495 47 H 5.372230 6.965046 8.864997 7.545704 5.158359 48 H 6.703009 8.111960 9.924059 8.087231 5.702663 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482150 5.995945 4.538488 0.000000 45 H 4.566542 7.201887 6.089710 1.771813 0.000000 46 H 3.494523 6.390639 6.054389 4.766711 4.410452 47 H 4.896114 6.870054 5.981434 4.905117 4.824665 48 H 3.557314 5.128277 4.538819 4.413942 4.738974 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1692708232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000020 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 3.00D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2632. Iteration 1 A^-1*A deviation from orthogonality is 3.72D-15 for 2422 2242. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 0.000000018 0.000000717 0.000000323 2 9 0.000000363 0.000001083 0.000000660 3 9 -0.000000412 0.000000337 -0.000000125 4 8 -0.000000140 -0.000000063 -0.000000015 5 7 0.000000768 -0.000000166 0.000000528 6 7 0.000000596 -0.000000529 0.000000004 7 7 0.000001209 -0.000000409 0.000000421 8 7 -0.000000148 0.000000048 -0.000000070 9 7 -0.000000389 -0.000002064 -0.000001123 10 6 0.000000931 -0.000000811 0.000000307 11 6 0.000000728 -0.000000330 0.000000422 12 6 0.000000562 0.000000300 0.000000389 13 6 -0.000000000 0.000000310 0.000000160 14 6 -0.000000169 0.000000650 0.000000154 15 6 -0.000000673 0.000000824 -0.000000047 16 6 -0.000000200 0.000000450 0.000000195 17 6 -0.000000030 0.000000262 0.000000096 18 6 -0.000000106 -0.000000038 -0.000000190 19 6 -0.000000442 -0.000001664 -0.000001025 20 6 -0.000000198 -0.000000473 -0.000000397 21 6 -0.000000056 -0.000000668 -0.000000241 22 6 -0.000000118 -0.000001056 -0.000000498 23 6 -0.000000228 -0.000001337 -0.000000746 24 6 -0.000000439 -0.000001133 -0.000000721 25 6 -0.000000384 -0.000000709 -0.000000584 26 6 -0.000000028 0.000000536 0.000000159 27 6 -0.000000240 0.000000346 0.000000059 28 6 -0.000000263 0.000000548 0.000000065 29 6 -0.000000105 0.000000898 0.000000319 30 6 0.000000053 0.000001098 0.000000581 31 6 0.000000122 0.000000893 0.000000473 32 1 0.000001044 -0.000001119 0.000000137 33 1 0.000000909 0.000000226 0.000000597 34 1 -0.000000163 -0.000000112 -0.000000192 35 1 -0.000000016 0.000000931 0.000000389 36 1 -0.000000019 0.000000276 0.000000130 37 1 0.000000115 -0.000000494 -0.000000126 38 1 -0.000000005 -0.000001187 -0.000000510 39 1 -0.000000614 -0.000001301 -0.000000959 40 1 -0.000000496 -0.000000598 -0.000000548 41 1 -0.000000344 0.000000063 -0.000000175 42 1 -0.000000148 0.000001054 0.000000353 43 1 0.000000205 0.000001392 0.000000715 44 1 0.000000648 0.000000442 0.000000623 45 1 0.000000531 0.000000039 0.000000278 46 1 -0.000000780 0.000000535 -0.000000235 47 1 -0.000000771 0.000001030 -0.000000027 48 1 -0.000000678 0.000000973 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000039 Search for a local minimum. Step number 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= 2.09D-11 DEPred=-1.32D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-3.18870449D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235428D-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 3.28292 -0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11214 A5 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 A6 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A9 2.01022 -0.00000 0.00000 -0.00000 -0.00000 2.01022 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 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 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A17 1.85905 0.00000 0.00000 -0.00000 -0.00000 1.85904 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A19 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A20 1.89470 -0.00000 0.00000 -0.00000 -0.00000 1.89470 A21 1.91735 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92580 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91545 A26 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92804 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A34 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89616 -0.00000 0.00000 -0.00000 -0.00000 1.89616 A37 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88900 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14387 A41 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A44 2.24930 0.00000 0.00000 0.00000 0.00000 2.24931 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11524 0.00000 0.00000 0.00000 0.00000 2.11524 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A56 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A59 2.09359 0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 0.00000 0.00000 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0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-1.405926D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965473 7.979387 6.699119 2 9 0 -1.993588 10.817062 2.790058 3 9 0 2.391072 9.345639 -0.041704 4 8 0 1.083793 8.428312 4.480284 5 7 0 1.110960 11.214344 5.090830 6 7 0 2.125211 10.941048 5.939623 7 7 0 2.681801 12.650504 4.565856 8 7 0 -0.489285 7.380114 6.492279 9 7 0 3.766241 4.199940 11.972469 10 6 0 3.039719 11.827058 5.584922 11 6 0 1.460334 12.231167 4.281557 12 6 0 -0.109732 10.439020 5.114064 13 6 0 -0.053229 9.196321 4.182438 14 6 0 -1.352502 8.344423 4.379585 15 6 0 -1.369613 7.119279 3.455854 16 6 0 -1.475250 7.895615 5.810159 17 6 0 -2.183639 7.277652 8.054228 18 6 0 -0.864004 7.030442 7.772138 19 6 0 2.981168 4.681995 11.262304 20 6 0 0.123673 6.433772 8.681939 21 6 0 -0.110552 6.363031 10.063671 22 6 0 0.820047 5.787206 10.912887 23 6 0 2.016356 5.273849 10.389999 24 6 0 2.265950 5.345822 9.012366 25 6 0 1.325537 5.921054 8.171990 26 6 0 0.071671 9.646019 2.730611 27 6 0 1.188203 9.284994 1.974452 28 6 0 1.302793 9.709722 0.659448 29 6 0 0.338849 10.493380 0.044091 30 6 0 -0.779693 10.860659 0.785679 31 6 0 -0.892156 10.436135 2.099932 32 1 0 3.997089 11.883996 6.085718 33 1 0 0.802745 12.631563 3.522650 34 1 0 0.898806 7.980886 5.329979 35 1 0 -2.210902 8.979286 4.143888 36 1 0 -2.733834 7.069994 8.960795 37 1 0 -1.020648 6.776444 10.485649 38 1 0 0.630872 5.739954 11.979858 39 1 0 3.190929 4.948815 8.607959 40 1 0 1.514055 5.969916 7.105433 41 1 0 1.960916 8.672303 2.421527 42 1 0 0.461928 10.806426 -0.986573 43 1 0 -1.566286 11.471869 0.357104 44 1 0 -0.941648 11.087924 4.835971 45 1 0 -0.251925 10.115142 6.146428 46 1 0 -0.489829 6.497034 3.635493 47 1 0 -2.264918 6.519244 3.637495 48 1 0 -1.371370 7.427252 2.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927242 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795711 0.000000 5 N 5.446912 3.884533 5.610138 2.852276 0.000000 6 N 5.938295 5.186486 6.196151 3.086756 1.350499 7 N 7.632945 5.326746 5.677699 4.515291 2.192189 8 N 2.556056 5.270861 7.406259 2.760691 4.384765 9 N 9.349247 12.699551 13.141905 9.011520 10.178868 10 C 7.218611 5.845129 6.183616 4.073984 2.083185 11 C 6.596211 4.019183 5.280448 3.826614 1.345701 12 C 4.088698 3.015432 5.833647 2.422627 1.446290 13 C 4.036803 2.886263 4.882651 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848501 15 C 3.715551 3.808705 5.597530 2.963482 5.059244 16 C 1.737248 4.233738 7.162075 2.932752 4.268475 17 C 1.714648 6.346261 9.526209 4.977268 5.927365 18 C 2.543235 6.358897 8.775636 4.072377 5.347423 19 C 8.188895 11.583013 12.242483 7.976887 9.179127 20 C 3.982879 7.642662 9.472170 4.749097 6.060089 21 C 4.699297 8.734395 10.829250 6.071742 7.053827 22 C 6.073851 9.959736 11.624699 6.958691 7.964598 23 C 6.764699 10.225750 11.204477 6.763508 8.011893 24 C 6.297188 9.316396 9.899009 5.607050 7.152063 25 C 4.981853 7.997042 8.962584 4.469169 6.128500 26 C 5.267918 2.374904 3.627062 2.359780 3.018344 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595378 4.078214 1.344813 4.035933 4.683784 29 C 7.843985 3.617370 2.352932 4.949672 5.156114 30 C 6.931676 2.343710 3.610208 4.799896 4.715292 31 C 5.611307 1.354449 4.068829 3.688062 3.682873 32 H 8.006217 6.920110 6.824064 4.796505 3.125377 33 H 6.777328 3.413002 5.101441 4.320112 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249223 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257168 10.606046 6.041050 6.850892 37 H 4.423486 8.746161 11.360711 6.574325 7.303615 38 H 6.770153 10.822071 12.673485 7.979725 8.812386 39 H 7.122453 9.755179 9.735939 5.795224 7.480196 40 H 4.926382 7.377048 7.952750 3.622187 5.632507 41 H 6.561039 4.513746 2.589579 2.251079 3.782800 42 H 8.877448 4.504732 2.597744 5.994053 6.125558 43 H 7.374029 2.555509 4.510054 5.769469 5.444458 44 H 4.150927 2.316398 6.159082 3.361913 2.072229 45 H 3.497179 3.845946 6.772779 2.721318 2.044502 46 H 4.208561 4.651741 5.471373 2.630550 5.189754 47 H 3.463573 4.388964 6.572918 3.945719 5.962608 48 H 4.611336 3.467616 4.882063 3.365499 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452109 6.445456 0.000000 9 N 9.194061 11.289197 7.632528 0.000000 10 C 1.321798 1.358184 5.749128 9.975045 0.000000 11 C 2.203554 1.322366 5.676356 11.356405 2.087228 12 C 2.434862 3.603310 3.376454 10.049229 3.473816 13 C 3.298087 4.422531 2.970542 10.011831 4.295819 14 C 4.612014 5.903612 2.477602 10.051376 5.733515 15 C 5.743590 6.945539 3.172206 10.364954 6.792519 16 C 4.717494 6.437261 1.305051 8.894117 5.990986 17 C 6.038064 8.044177 2.306733 7.760541 7.353777 18 C 5.252272 7.378216 1.378668 6.862484 6.559763 19 C 8.260711 10.412933 6.486681 1.163207 9.126227 20 C 5.642871 7.882507 2.462903 5.393135 6.868942 21 C 6.554742 8.806561 3.732658 4.832390 7.735566 22 C 7.280034 9.531830 4.877856 3.510297 8.354278 23 C 7.206583 9.422234 5.089873 2.592217 8.190273 24 C 6.384991 8.561703 4.252117 3.510859 7.372415 25 C 5.551872 7.754299 2.871213 4.833520 6.671748 26 C 4.023915 4.382674 4.427092 11.345554 4.659757 27 C 4.398077 4.502540 5.182016 11.509318 4.788078 28 C 5.483866 5.080343 6.531503 12.822274 5.635629 29 C 6.176471 5.530729 7.208145 13.915481 6.306679 30 C 5.916762 5.429109 6.690577 13.790394 6.209232 31 C 4.909447 4.874155 5.366030 12.572103 5.435022 32 H 2.101052 2.151162 6.370070 9.682554 1.081941 33 H 3.232416 2.149299 6.169745 12.299351 3.147101 34 H 3.261640 5.056509 1.907528 8.163358 4.409256 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908174 8.932339 3.350784 7.717407 8.207320 37 H 6.921468 9.124508 4.073545 5.635895 8.124802 38 H 8.109801 10.340669 5.835957 3.493170 9.151534 39 H 6.645497 8.712854 4.891962 3.494528 7.514775 40 H 5.142448 7.241777 2.525467 5.647407 6.240650 41 H 4.189415 4.576451 4.923846 10.699614 4.596016 42 H 7.124383 6.257630 8.281162 14.916465 7.132408 43 H 6.713676 6.094999 7.452702 14.704881 6.976498 44 H 3.262706 3.955249 4.086055 10.978987 4.118073 45 H 2.525008 4.187244 2.767008 9.223775 3.752447 46 H 5.647718 6.984984 2.990159 9.638254 6.683348 47 H 6.642694 7.932479 3.470413 10.546367 7.752711 48 H 6.086796 6.954802 4.179247 11.326966 6.993734 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392784 1.554162 0.000000 14 C 4.798795 2.543870 1.566112 0.000000 15 C 5.900998 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969528 2.522589 1.504339 2.481252 17 C 7.214492 4.789562 4.817748 3.915583 4.672554 18 C 6.680886 4.387789 4.270168 3.670775 4.346705 19 C 10.393929 8.972060 8.928114 8.919972 9.263386 20 C 7.399987 5.369006 5.282848 4.933551 5.478301 21 C 8.386628 6.411887 6.528378 6.146314 6.769076 22 C 9.268718 7.492010 7.594974 7.344615 7.885200 23 C 9.275046 7.683406 7.629075 7.543388 7.934277 24 C 8.392707 6.839685 6.597965 6.599050 6.872939 25 C 7.414254 5.641181 5.342742 5.237074 5.562510 26 C 3.319158 2.518453 1.525002 2.538019 2.997948 27 C 3.751896 3.587976 2.534604 3.622778 3.664327 28 C 4.416127 4.729767 3.809702 4.770120 4.655323 29 C 4.715268 5.090069 4.354538 5.125933 5.093479 30 C 4.372319 4.400175 3.851719 4.424445 4.634195 31 C 3.676389 3.114031 2.564716 3.127938 3.614972 32 H 3.132196 4.460722 5.220263 6.637589 7.643311 33 H 1.081055 2.858751 3.601236 4.874321 5.925274 34 H 4.413545 2.665743 1.923669 2.470586 3.066013 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131668 5.747486 5.877041 4.951741 5.671676 37 H 8.625545 6.564919 6.820717 6.312899 7.046796 38 H 10.103845 8.352775 8.556531 8.275335 8.863584 39 H 8.645540 7.296850 6.939100 7.074748 7.214821 40 H 6.868800 5.155106 4.627091 4.613640 4.791242 41 H 4.046703 3.828658 2.726203 3.862672 3.817609 42 H 5.547963 6.138367 5.438428 6.176510 6.056794 43 H 5.013810 5.081043 4.701132 5.099704 5.346585 44 H 2.717332 1.091099 2.189647 2.811386 4.223508 45 H 3.299565 1.091280 2.177376 2.732847 4.178948 46 H 6.091044 4.227280 2.788534 2.170420 1.092464 47 H 6.849699 4.710597 3.515007 2.171285 1.092981 48 H 5.882892 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722666 3.028544 2.502848 3.717706 1.403228 22 C 5.979265 4.406301 3.774383 2.452351 2.424895 23 C 6.327709 5.206823 4.270279 1.429010 2.800918 24 C 5.545463 4.944576 3.764668 2.452433 2.425319 25 C 4.161916 3.764112 2.486908 3.718390 1.402643 26 C 3.865294 6.247919 5.756191 10.290603 6.763102 27 C 4.872063 7.236188 6.550398 10.519815 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992560 8.553450 12.907453 9.546682 30 C 5.875430 8.224403 7.967953 12.731050 9.097490 31 C 4.534316 6.862768 6.616151 11.491816 7.770047 32 H 6.777139 7.955805 7.073275 8.927372 7.172772 33 H 5.731593 7.623520 7.225563 11.306786 8.092714 34 H 2.423631 4.173432 3.158319 7.100098 3.772271 35 H 2.119431 4.264630 4.333166 9.802865 5.702963 36 H 3.491732 1.080602 2.216018 6.607627 2.940729 37 H 4.829018 2.741453 2.729870 4.583060 2.163391 38 H 6.866426 5.069177 4.648109 2.675454 3.408065 39 H 6.187451 5.883543 4.634032 2.675956 3.408612 40 H 3.784442 4.035260 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924447 10.616715 43 H 6.521786 8.787394 8.671920 13.627367 9.876298 44 H 3.380031 5.139834 5.009018 9.885453 6.130865 45 H 2.556541 3.927158 3.540190 8.132906 4.485797 46 H 2.766994 4.796204 4.187644 8.573823 5.083995 47 H 2.690435 4.482111 4.395357 9.435816 5.582033 48 H 3.436360 5.706859 5.403216 10.241554 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036478 9.077453 9.031273 7.922563 6.712388 27 C 8.698280 9.605502 9.359302 8.137004 7.052972 28 C 10.081531 10.988730 10.717730 9.473253 8.413846 29 C 10.846830 11.853706 11.708772 10.518604 9.377764 30 C 10.332354 11.439381 11.457456 10.361841 9.131773 31 C 8.978987 10.110013 10.189889 9.146948 7.885049 32 H 7.948451 8.400358 8.132907 7.369520 6.859037 33 H 9.105688 10.072792 10.137519 9.239046 8.180501 34 H 5.103341 5.998941 5.846432 4.729970 3.535821 35 H 6.804417 8.074366 8.403206 7.546281 6.171288 36 H 2.932191 4.252797 5.275705 5.288977 4.291943 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084641 2.159739 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247792 9.040385 8.663089 7.389024 6.406317 42 H 11.923899 12.919674 12.745667 11.534794 10.415947 43 H 11.065117 12.224342 12.325167 11.275107 10.012324 44 H 7.095363 8.254096 8.567408 7.791193 6.554822 45 H 5.426151 6.526813 6.825768 6.107348 4.917485 46 H 6.440751 7.428330 7.307564 6.150640 4.920072 47 H 6.779486 7.936260 8.091763 7.127056 5.814710 48 H 7.831980 8.935015 8.935037 7.822234 6.540018 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627983 5.616685 6.436699 7.198457 7.208001 33 H 3.174156 3.707428 4.121302 4.109428 3.623702 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106761 36 H 7.302189 8.312496 9.600775 10.033373 9.220647 37 H 8.340758 9.143977 10.514595 11.166466 10.527502 38 H 10.055776 10.629490 12.015082 12.850792 12.390357 39 H 8.144736 8.174152 9.455692 10.593224 10.578459 40 H 5.893494 6.117424 7.455300 8.467903 8.313840 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745624 3.996888 4.937641 4.995525 4.059895 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324185 3.653433 4.731987 5.436512 5.219836 47 H 4.007344 4.726428 5.637062 5.957005 5.402465 48 H 2.666407 3.192195 3.926364 4.232194 3.842983 31 32 33 34 35 31 C 0.000000 32 H 6.472056 0.000000 33 H 3.117166 4.163173 0.000000 34 H 4.434974 5.040314 4.990437 0.000000 35 H 2.835357 7.123707 4.775681 3.474752 0.000000 36 H 7.860924 8.760481 8.544699 5.216189 5.207826 37 H 9.150415 8.403819 9.278499 5.631688 6.818149 38 H 11.044757 9.155411 10.910920 7.022425 8.942672 39 H 9.441222 7.423498 9.517794 5.019207 8.084084 40 H 7.126851 6.494737 7.597357 2.752230 5.630485 41 H 3.369651 5.280839 4.269610 3.172575 4.523807 42 H 3.390748 7.979713 4.876512 6.933496 6.066637 43 H 2.136503 7.996125 4.120422 6.556915 4.579108 44 H 2.813039 5.156231 2.674050 3.644859 2.556626 45 H 4.109387 4.602896 3.785355 2.558479 3.022901 46 H 4.246920 7.426668 6.270242 2.646018 3.063027 47 H 4.426127 8.601575 6.839897 3.874281 2.512202 48 H 3.062285 7.887494 5.749374 3.741842 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312219 0.000000 38 H 4.712217 2.456520 0.000000 39 H 6.302913 4.960174 4.306913 0.000000 40 H 4.764148 4.301287 4.959125 2.472274 0.000000 41 H 8.207930 8.804208 10.086098 7.324564 5.426007 42 H 11.096124 12.249517 13.922141 11.567804 9.485745 43 H 9.734638 11.177306 13.144229 11.543740 9.235796 44 H 6.030744 7.107318 9.061386 8.306308 6.113505 45 H 4.832543 5.528714 7.345101 6.678571 4.606655 46 H 5.807124 6.876370 8.453257 6.377333 4.041520 47 H 5.372219 6.965025 8.864983 7.545730 5.158391 48 H 6.703003 8.111956 9.924057 8.087244 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538484 0.000000 45 H 4.566545 7.201886 6.089706 1.771813 0.000000 46 H 3.494519 6.390634 6.054386 4.766714 4.410453 47 H 4.896113 6.870052 5.981433 4.905122 4.824662 48 H 3.557314 5.128275 4.538816 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1695185845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.44D-15 for 3307. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3150 1665. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2952. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 2422 2242. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000055 0.000000723 0.000000280 2 9 0.000000279 0.000001111 0.000000668 3 9 -0.000000459 0.000000358 -0.000000109 4 8 -0.000000178 -0.000000019 -0.000000190 5 7 0.000000763 -0.000000089 0.000000201 6 7 0.000000786 -0.000000587 0.000000291 7 7 0.000000883 -0.000000481 0.000000262 8 7 -0.000000281 0.000000068 -0.000000077 9 7 -0.000000438 -0.000002042 -0.000001160 10 6 0.000000923 -0.000000897 0.000000289 11 6 0.000000928 -0.000000021 0.000000586 12 6 0.000000474 0.000000093 0.000000371 13 6 0.000000078 0.000000364 0.000000149 14 6 -0.000000196 0.000000651 0.000000188 15 6 -0.000000596 0.000000799 -0.000000014 16 6 -0.000000030 0.000000424 0.000000070 17 6 -0.000000004 0.000000266 0.000000104 18 6 -0.000000118 -0.000000066 -0.000000079 19 6 -0.000000300 -0.000001753 -0.000000916 20 6 -0.000000201 -0.000000480 -0.000000276 21 6 -0.000000024 -0.000000635 -0.000000366 22 6 -0.000000071 -0.000001050 -0.000000544 23 6 -0.000000383 -0.000001258 -0.000000750 24 6 -0.000000487 -0.000001128 -0.000000809 25 6 -0.000000399 -0.000000759 -0.000000527 26 6 -0.000000002 0.000000518 0.000000273 27 6 -0.000000216 0.000000354 0.000000018 28 6 -0.000000235 0.000000512 0.000000108 29 6 -0.000000113 0.000000923 0.000000324 30 6 0.000000093 0.000001099 0.000000492 31 6 0.000000148 0.000000899 0.000000486 32 1 0.000001030 -0.000001115 0.000000110 33 1 0.000000943 0.000000167 0.000000675 34 1 -0.000000164 -0.000000159 -0.000000135 35 1 -0.000000050 0.000000929 0.000000384 36 1 0.000000044 0.000000258 0.000000145 37 1 0.000000120 -0.000000443 -0.000000131 38 1 0.000000027 -0.000001174 -0.000000500 39 1 -0.000000614 -0.000001338 -0.000000938 40 1 -0.000000527 -0.000000603 -0.000000588 41 1 -0.000000316 0.000000052 -0.000000176 42 1 -0.000000145 0.000001040 0.000000375 43 1 0.000000199 0.000001384 0.000000732 44 1 0.000000635 0.000000471 0.000000557 45 1 0.000000523 0.000000065 0.000000373 46 1 -0.000000801 0.000000541 -0.000000245 47 1 -0.000000795 0.000001028 -0.000000014 48 1 -0.000000678 0.000001001 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000606 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 0.000000029 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= -5.91D-12 DEPred=-1.41D-11 R= 4.20D-01 Trust test= 4.20D-01 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-1.41702807D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 0.00000 0.00000 0.00000 0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 -0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 -0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85604 0.00000 0.00000 0.00000 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0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.978522D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979390 6.699118 2 9 0 -1.993586 10.817059 2.790058 3 9 0 2.391080 9.345645 -0.041699 4 8 0 1.083796 8.428311 4.480285 5 7 0 1.110954 11.214349 5.090828 6 7 0 2.125216 10.941052 5.939609 7 7 0 2.681778 12.650527 4.565855 8 7 0 -0.489283 7.380109 6.492278 9 7 0 3.766233 4.199925 11.972469 10 6 0 3.039713 11.827073 5.584908 11 6 0 1.460311 12.231184 4.281564 12 6 0 -0.109732 10.439016 5.114066 13 6 0 -0.053226 9.196319 4.182439 14 6 0 -1.352498 8.344418 4.379584 15 6 0 -1.369605 7.119274 3.455853 16 6 0 -1.475248 7.895612 5.810158 17 6 0 -2.183636 7.277656 8.054229 18 6 0 -0.864002 7.030442 7.772138 19 6 0 2.981162 4.681983 11.262304 20 6 0 0.123673 6.433770 8.681939 21 6 0 -0.110540 6.363055 10.063674 22 6 0 0.820057 5.787226 10.912891 23 6 0 2.016352 5.273841 10.389999 24 6 0 2.265935 5.345789 9.012363 25 6 0 1.325524 5.921025 8.171987 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188209 9.284996 1.974456 28 6 0 1.302799 9.709725 0.659452 29 6 0 0.338855 10.493382 0.044094 30 6 0 -0.779689 10.860659 0.785681 31 6 0 -0.892153 10.436133 2.099933 32 1 0 3.997088 11.884013 6.085694 33 1 0 0.802712 12.631583 3.522668 34 1 0 0.898809 7.980883 5.329979 35 1 0 -2.210899 8.979280 4.143884 36 1 0 -2.733831 7.070000 8.960797 37 1 0 -1.020625 6.776491 10.485654 38 1 0 0.630891 5.739995 11.979864 39 1 0 3.190903 4.948760 8.607953 40 1 0 1.514033 5.969868 7.105427 41 1 0 1.960922 8.672307 2.421531 42 1 0 0.461934 10.806429 -0.986570 43 1 0 -1.566283 11.471868 0.357105 44 1 0 -0.941653 11.087916 4.835977 45 1 0 -0.251920 10.115137 6.146431 46 1 0 -0.489821 6.497031 3.635495 47 1 0 -2.264910 6.519239 3.637492 48 1 0 -1.371360 7.427247 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927238 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795710 0.000000 5 N 5.446907 3.884527 5.610135 2.852281 0.000000 6 N 5.938299 5.186480 6.196132 3.086754 1.350499 7 N 7.632939 5.326733 5.677703 4.515305 2.192189 8 N 2.556056 5.270861 7.406259 2.760692 4.384771 9 N 9.349247 12.699553 13.141907 9.011522 10.178882 10 C 7.218612 5.845119 6.183600 4.073989 2.083184 11 C 6.596201 4.019172 5.280461 3.826630 1.345701 12 C 4.088691 3.015433 5.833647 2.422627 1.446290 13 C 4.036800 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848502 15 C 3.715556 3.808706 5.597531 2.963480 5.059244 16 C 1.737249 4.233737 7.162075 2.932752 4.268477 17 C 1.714649 6.346258 9.526209 4.977268 5.927362 18 C 2.543235 6.358895 8.775636 4.072377 5.347425 19 C 8.188894 11.583014 12.242485 7.976889 9.179140 20 C 3.982879 7.642661 9.472171 4.749097 6.060094 21 C 4.699298 8.734386 10.829243 6.071734 7.053815 22 C 6.073852 9.959729 11.624693 6.958685 7.964590 23 C 6.764698 10.225750 11.204478 6.763509 8.011903 24 C 6.297186 9.316404 9.899017 5.607060 7.152091 25 C 4.981851 7.997049 8.962593 4.469181 6.128529 26 C 5.267916 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035932 4.683780 29 C 7.843983 3.617370 2.352932 4.949672 5.156108 30 C 6.931674 2.343710 3.610207 4.799895 4.715286 31 C 5.611304 1.354449 4.068829 3.688062 3.682867 32 H 8.006222 6.920100 6.824040 4.796507 3.125377 33 H 6.777311 3.412990 5.101472 4.320132 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249231 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257164 10.606046 6.041049 6.850888 37 H 4.423487 8.746144 11.360697 6.574310 7.303585 38 H 6.770154 10.822060 12.673475 7.979715 8.812368 39 H 7.122451 9.755191 9.735954 5.795241 7.480238 40 H 4.926379 7.377063 7.952766 3.622211 5.632554 41 H 6.561039 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994052 6.125552 43 H 7.374026 2.555508 4.510054 5.769469 5.444451 44 H 4.150912 2.316400 6.159086 3.361913 2.072228 45 H 3.497175 3.845950 6.772778 2.721316 2.044502 46 H 4.208565 4.651743 5.471375 2.630549 5.189756 47 H 3.463580 4.388965 6.572919 3.945718 5.962609 48 H 4.611340 3.467618 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452120 6.445467 0.000000 9 N 9.194081 11.289228 7.632528 0.000000 10 C 1.321798 1.358184 5.749141 9.975076 0.000000 11 C 2.203554 1.322365 5.676364 11.356426 2.087228 12 C 2.434862 3.603310 3.376454 10.049231 3.473816 13 C 3.298083 4.422534 2.970542 10.011832 4.295819 14 C 4.612015 5.903614 2.477601 10.051375 5.733516 15 C 5.743588 6.945543 3.172203 10.364950 6.792520 16 C 4.717500 6.437265 1.305051 8.894116 5.990993 17 C 6.038071 8.044175 2.306734 7.760540 7.353783 18 C 5.252282 7.378223 1.378668 6.862484 6.559774 19 C 8.260731 10.412961 6.486680 1.163207 9.126257 20 C 5.642884 7.882520 2.462903 5.393134 6.868960 21 C 6.554737 8.806553 3.732655 4.832391 7.735563 22 C 7.280034 9.531829 4.877854 3.510297 8.354281 23 C 7.206601 9.422258 5.089872 2.592218 8.190300 24 C 6.385028 8.561749 4.252118 3.510859 7.372463 25 C 5.551909 7.754342 2.871215 4.833520 6.671793 26 C 4.023904 4.382673 4.427093 11.345555 4.659748 27 C 4.398061 4.502544 5.182016 11.509319 4.788067 28 C 5.483848 5.080343 6.531503 12.822276 5.635614 29 C 6.176454 5.530722 7.208145 13.915483 6.306662 30 C 5.916748 5.429097 6.690576 13.790396 6.209216 31 C 4.909437 4.874146 5.366030 12.572105 5.435010 32 H 2.101052 2.151162 6.370086 9.682594 1.081941 33 H 3.232416 2.149299 6.169750 12.299368 3.147101 34 H 3.261644 5.056525 1.907529 8.163359 4.409267 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908181 8.932336 3.350784 7.717404 8.207325 37 H 6.921446 9.124479 4.073541 5.635896 8.124779 38 H 8.109790 10.340654 5.835955 3.493170 9.151525 39 H 6.645548 8.712921 4.891964 3.494528 7.514842 40 H 5.142504 7.241841 2.525471 5.647407 6.240715 41 H 4.189400 4.576461 4.923847 10.699615 4.596008 42 H 7.124365 6.257621 8.281162 14.916467 7.132389 43 H 6.713664 6.094984 7.452701 14.704882 6.976481 44 H 3.262708 3.955246 4.086050 10.978986 4.118073 45 H 2.525013 4.187244 2.767008 9.223774 3.752450 46 H 5.647715 6.984993 2.990157 9.638248 6.683350 47 H 6.642694 7.932483 3.470411 10.546362 7.752713 48 H 6.086790 6.954804 4.179245 11.326961 6.993730 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901004 3.918882 2.564156 1.534454 0.000000 16 C 5.454474 2.969526 2.522589 1.504339 2.481252 17 C 7.214485 4.789555 4.817746 3.915583 4.672557 18 C 6.680888 4.387784 4.270167 3.670775 4.346705 19 C 10.393948 8.972061 8.928115 8.919971 9.263382 20 C 7.399994 5.369003 5.282847 4.933550 5.478300 21 C 8.386615 6.411870 6.528369 6.146311 6.769077 22 C 9.268711 7.491997 7.594966 7.344612 7.885200 23 C 9.275062 7.683406 7.629075 7.543387 7.934274 24 C 8.392743 6.839698 6.597973 6.599051 6.872932 25 C 7.414288 5.641195 5.342752 5.237076 5.562503 26 C 3.319163 2.518453 1.525002 2.538019 2.997949 27 C 3.751908 3.587975 2.534604 3.622778 3.664328 28 C 4.416136 4.729767 3.809702 4.770121 4.655324 29 C 4.715270 5.090069 4.354538 5.125933 5.093480 30 C 4.372315 4.400176 3.851719 4.424445 4.634197 31 C 3.676386 3.114031 2.564716 3.127938 3.614973 32 H 3.132196 4.460723 5.220261 6.637591 7.643310 33 H 1.081055 2.858750 3.601245 4.874322 5.925283 34 H 4.413560 2.665744 1.923670 2.470586 3.066011 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131659 5.747479 5.877039 4.951741 5.671680 37 H 8.625512 6.564889 6.820700 6.312894 7.046800 38 H 10.103826 8.352754 8.556520 8.275332 8.863586 39 H 8.645594 7.296873 6.939115 7.074751 7.214811 40 H 6.868855 5.155135 4.627110 4.613644 4.791230 41 H 4.046720 3.828658 2.726203 3.862673 3.817610 42 H 5.547965 6.138368 5.438428 6.176509 6.056795 43 H 5.013802 5.081043 4.701132 5.099704 5.346587 44 H 2.717327 1.091099 2.189647 2.811382 4.223506 45 H 3.299563 1.091280 2.177377 2.732849 4.178950 46 H 6.091054 4.227280 2.788534 2.170420 1.092464 47 H 6.849702 4.710597 3.515007 2.171285 1.092981 48 H 5.882897 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740342 6.610930 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327709 5.206822 4.270279 1.429010 2.800917 24 C 5.545463 4.944574 3.764667 2.452433 2.425319 25 C 4.161917 3.764109 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756189 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519817 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745429 29 C 6.579276 8.992559 8.553449 12.907455 9.546681 30 C 5.875430 8.224401 7.967952 12.731051 9.097489 31 C 4.534315 6.862765 6.616150 11.491817 7.770046 32 H 6.777147 7.955816 7.073291 8.927409 7.172795 33 H 5.731591 7.623507 7.225560 11.306801 8.092717 34 H 2.423632 4.173432 3.158320 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607624 2.940727 37 H 4.829014 2.741457 2.729870 4.583061 2.163391 38 H 6.866424 5.069179 4.648109 2.675454 3.408064 39 H 6.187452 5.883540 4.634031 2.675956 3.408612 40 H 3.784443 4.035256 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753094 6.897771 42 H 7.643366 10.059191 9.629702 13.924448 10.616715 43 H 6.521784 8.787392 8.671919 13.627368 9.876297 44 H 3.380024 5.139821 5.009009 9.885451 6.130858 45 H 2.556541 3.927152 3.540186 8.132905 4.485792 46 H 2.766994 4.796207 4.187644 8.573817 5.083992 47 H 2.690436 4.482117 4.395358 9.435812 5.582032 48 H 3.436360 5.706862 5.403215 10.241550 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036470 9.077446 9.031274 7.922571 6.712397 27 C 8.698272 9.605496 9.359303 8.137013 7.052982 28 C 10.081524 10.988723 10.717731 9.473261 8.413854 29 C 10.846822 11.853700 11.708772 10.518612 9.377772 30 C 10.332345 11.439374 11.457456 10.361848 9.131781 31 C 8.978978 10.110006 10.189889 9.146956 7.885057 32 H 7.948454 8.400367 8.132941 7.369576 6.859089 33 H 9.105671 10.072781 10.137530 9.239078 8.180531 34 H 5.103334 5.998936 5.846433 4.729979 3.535832 35 H 6.804414 8.074364 8.403206 7.546283 6.171290 36 H 2.932194 4.252799 5.275703 5.288972 4.291938 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247785 9.040379 8.663090 7.389034 6.406327 42 H 11.923892 12.919667 12.745668 11.534802 10.415955 43 H 11.065109 12.224335 12.325168 11.275115 10.012331 44 H 7.095342 8.254079 8.567405 7.791203 6.554832 45 H 5.426132 6.526797 6.825765 6.107359 4.917498 46 H 6.440752 7.428330 7.307559 6.150631 4.920063 47 H 6.779493 7.936264 8.091759 7.127045 5.814699 48 H 7.831981 8.935014 8.935033 7.822227 6.540012 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627971 5.616669 6.436678 7.198434 7.207981 33 H 3.174171 3.707454 4.121328 4.109446 3.623709 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302187 8.312495 9.600774 10.033371 9.220645 37 H 8.340742 9.143962 10.514581 11.166451 10.527486 38 H 10.055765 10.629480 12.015072 12.850781 12.390346 39 H 8.144751 8.174168 9.455707 10.593238 10.578473 40 H 5.893512 6.117442 7.455316 8.467919 8.313855 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996891 4.937644 4.995529 4.059898 45 H 3.463033 4.490933 5.717381 6.142524 5.438013 46 H 3.324187 3.653435 4.731990 5.436514 5.219839 47 H 4.007345 4.726429 5.637063 5.957006 5.402466 48 H 2.666408 3.192195 3.926364 4.232195 3.842985 31 32 33 34 35 31 C 0.000000 32 H 6.472042 0.000000 33 H 3.117169 4.163172 0.000000 34 H 4.434974 5.040323 4.990453 0.000000 35 H 2.835357 7.123707 4.775676 3.474753 0.000000 36 H 7.860922 8.760492 8.544682 5.216189 5.207827 37 H 9.150399 8.403801 9.278461 5.631676 6.818143 38 H 11.044746 9.155407 10.910897 7.022416 8.942668 39 H 9.441236 7.423574 9.517844 5.019221 8.084088 40 H 7.126866 6.494808 7.597407 2.752253 5.630490 41 H 3.369651 5.280825 4.269640 3.172574 4.523807 42 H 3.390748 7.979688 4.876530 6.933496 6.066636 43 H 2.136503 7.996105 4.120421 6.556915 4.579107 44 H 2.813042 5.156232 2.674041 3.644859 2.556623 45 H 4.109389 4.602900 3.785351 2.558478 3.022906 46 H 4.246922 7.426669 6.270256 2.646014 3.063027 47 H 4.426128 8.601577 6.839901 3.874279 2.512201 48 H 3.062287 7.887488 5.749384 3.741838 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312231 0.000000 38 H 4.712222 2.456521 0.000000 39 H 6.302907 4.960175 4.306913 0.000000 40 H 4.764140 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804194 10.086088 7.324581 5.426027 42 H 11.096123 12.249502 13.922130 11.567819 9.485760 43 H 9.734635 11.177290 13.144218 11.543754 9.235810 44 H 6.030730 7.107284 9.061362 8.306327 6.113527 45 H 4.832536 5.528682 7.345078 6.678591 4.606682 46 H 5.807127 6.876375 8.453260 6.377321 4.041505 47 H 5.372226 6.965038 8.864991 7.545713 5.158371 48 H 6.703007 8.111958 9.924058 8.087235 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995944 4.538487 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494521 6.390637 6.054388 4.766712 4.410452 47 H 4.896113 6.870053 5.981434 4.905119 4.824665 48 H 3.557314 5.128276 4.538818 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693276953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.chk" B after Tr= 0.000013 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2793. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2381 2272. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2793. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2441 612. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000007 0.000000716 0.000000318 2 9 0.000000340 0.000001092 0.000000674 3 9 -0.000000429 0.000000344 -0.000000116 4 8 -0.000000138 -0.000000064 -0.000000040 5 7 0.000000713 -0.000000174 0.000000453 6 7 0.000000679 -0.000000531 0.000000086 7 7 0.000001132 -0.000000448 0.000000405 8 7 -0.000000188 0.000000048 -0.000000055 9 7 -0.000000445 -0.000002029 -0.000001172 10 6 0.000000930 -0.000000807 0.000000292 11 6 0.000000845 -0.000000235 0.000000454 12 6 0.000000514 0.000000233 0.000000389 13 6 0.000000016 0.000000311 0.000000161 14 6 -0.000000170 0.000000668 0.000000160 15 6 -0.000000654 0.000000815 -0.000000041 16 6 -0.000000133 0.000000442 0.000000159 17 6 -0.000000020 0.000000247 0.000000115 18 6 -0.000000107 -0.000000038 -0.000000171 19 6 -0.000000184 -0.000001826 -0.000000796 20 6 -0.000000201 -0.000000483 -0.000000348 21 6 -0.000000060 -0.000000653 -0.000000331 22 6 -0.000000253 -0.000000999 -0.000000461 23 6 -0.000000343 -0.000001268 -0.000000821 24 6 -0.000000422 -0.000001117 -0.000000896 25 6 -0.000000443 -0.000000688 -0.000000568 26 6 -0.000000040 0.000000539 0.000000189 27 6 -0.000000216 0.000000346 0.000000029 28 6 -0.000000257 0.000000541 0.000000069 29 6 -0.000000110 0.000000902 0.000000326 30 6 0.000000073 0.000001097 0.000000548 31 6 0.000000124 0.000000899 0.000000467 32 1 0.000001018 -0.000001117 0.000000120 33 1 0.000000905 0.000000210 0.000000599 34 1 -0.000000169 -0.000000117 -0.000000179 35 1 -0.000000026 0.000000935 0.000000384 36 1 0.000000002 0.000000276 0.000000118 37 1 0.000000130 -0.000000497 -0.000000124 38 1 0.000000017 -0.000001202 -0.000000481 39 1 -0.000000582 -0.000001317 -0.000000939 40 1 -0.000000493 -0.000000597 -0.000000547 41 1 -0.000000336 0.000000060 -0.000000176 42 1 -0.000000147 0.000001050 0.000000362 43 1 0.000000205 0.000001390 0.000000722 44 1 0.000000638 0.000000460 0.000000599 45 1 0.000000528 0.000000038 0.000000307 46 1 -0.000000784 0.000000536 -0.000000236 47 1 -0.000000777 0.000001032 -0.000000022 48 1 -0.000000678 0.000000981 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002029 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000038 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= -8.19D-12 DEPred=-5.98D-12 R= 1.37D+00 Trust test= 1.37D+00 RLast= 5.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-2.91198495D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235425D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 -0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 -0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 -0.00000 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2.09545 A59 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A60 2.09010 -0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09942 0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A66 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A72 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A73 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A74 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A75 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A76 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A77 2.11967 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01324 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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=-1.266793D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979385 6.699119 2 9 0 -1.993587 10.817065 2.790059 3 9 0 2.391068 9.345634 -0.041706 4 8 0 1.083792 8.428313 4.480284 5 7 0 1.110963 11.214344 5.090829 6 7 0 2.125212 10.941049 5.939626 7 7 0 2.681808 12.650497 4.565853 8 7 0 -0.489285 7.380117 6.492280 9 7 0 3.766242 4.199942 11.972470 10 6 0 3.039722 11.827054 5.584923 11 6 0 1.460341 12.231161 4.281553 12 6 0 -0.109730 10.439022 5.114063 13 6 0 -0.053229 9.196322 4.182438 14 6 0 -1.352503 8.344425 4.379587 15 6 0 -1.369616 7.119281 3.455855 16 6 0 -1.475251 7.895617 5.810160 17 6 0 -2.183640 7.277649 8.054228 18 6 0 -0.864004 7.030442 7.772139 19 6 0 2.981169 4.681997 11.262305 20 6 0 0.123672 6.433773 8.681940 21 6 0 -0.110559 6.363018 10.063669 22 6 0 0.820040 5.787193 10.912886 23 6 0 2.016357 5.273851 10.389999 24 6 0 2.265958 5.345838 9.012369 25 6 0 1.325544 5.921069 8.171993 26 6 0 0.071670 9.646019 2.730610 27 6 0 1.188201 9.284992 1.974451 28 6 0 1.302790 9.709719 0.659447 29 6 0 0.338846 10.493378 0.044090 30 6 0 -0.779694 10.860659 0.785679 31 6 0 -0.892157 10.436135 2.099932 32 1 0 3.997092 11.883992 6.085720 33 1 0 0.802756 12.631556 3.522642 34 1 0 0.898805 7.980888 5.329980 35 1 0 -2.210903 8.979290 4.143890 36 1 0 -2.733836 7.069990 8.960795 37 1 0 -1.020661 6.776418 10.485647 38 1 0 0.630860 5.739930 11.979855 39 1 0 3.190942 4.948842 8.607963 40 1 0 1.514067 5.969942 7.105437 41 1 0 1.960914 8.672301 2.421526 42 1 0 0.461925 10.806423 -0.986575 43 1 0 -1.566287 11.471870 0.357104 44 1 0 -0.941645 11.087927 4.835970 45 1 0 -0.251924 10.115145 6.146427 46 1 0 -0.489833 6.497036 3.635494 47 1 0 -2.264922 6.519248 3.637497 48 1 0 -1.371374 7.427254 2.407453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927245 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639108 4.246559 4.795711 0.000000 5 N 5.446916 3.884534 5.610139 2.852275 0.000000 6 N 5.938297 5.186487 6.196157 3.086758 1.350499 7 N 7.632949 5.326748 5.677697 4.515287 2.192189 8 N 2.556056 5.270862 7.406259 2.760691 4.384764 9 N 9.349248 12.699552 13.141906 9.011521 10.178867 10 C 7.218614 5.845130 6.183620 4.073983 2.083184 11 C 6.596217 4.019185 5.280444 3.826610 1.345701 12 C 4.088703 3.015432 5.833647 2.422627 1.446290 13 C 4.036804 2.886263 4.882651 1.404054 2.500585 14 C 2.848712 3.008577 5.879164 2.439818 3.848501 15 C 3.715549 3.808704 5.597529 2.963482 5.059244 16 C 1.737248 4.233738 7.162074 2.932752 4.268475 17 C 1.714648 6.346263 9.526209 4.977269 5.927369 18 C 2.543235 6.358898 8.775636 4.072378 5.347424 19 C 8.188896 11.583014 12.242484 7.976887 9.179126 20 C 3.982879 7.642663 9.472170 4.749098 6.060089 21 C 4.699297 8.734400 10.829254 6.071747 7.053838 22 C 6.073851 9.959740 11.624703 6.958696 7.964606 23 C 6.764700 10.225750 11.204477 6.763508 8.011892 24 C 6.297188 9.316393 9.899004 5.607045 7.152052 25 C 4.981853 7.997038 8.962579 4.469164 6.128489 26 C 5.267919 2.374904 3.627062 2.359780 3.018345 27 C 6.424960 3.624395 2.348501 2.650283 3.666084 28 C 7.595379 4.078214 1.344813 4.035933 4.683785 29 C 7.843985 3.617370 2.352932 4.949672 5.156115 30 C 6.931677 2.343710 3.610208 4.799896 4.715293 31 C 5.611309 1.354449 4.068829 3.688062 3.682874 32 H 8.006219 6.920112 6.824070 4.796505 3.125377 33 H 6.777334 3.413003 5.101431 4.320106 2.136046 34 H 4.099659 4.781321 5.739720 0.977953 3.249222 35 H 2.845766 2.292924 6.231497 3.357343 4.114237 36 H 2.448639 7.257170 10.606046 6.041051 6.850896 37 H 4.423485 8.746170 11.360718 6.574333 7.303634 38 H 6.770152 10.822078 12.673491 7.979732 8.812400 39 H 7.122454 9.755172 9.735931 5.795216 7.480178 40 H 4.926384 7.377041 7.952741 3.622175 5.632485 41 H 6.561039 4.513746 2.589579 2.251080 3.782800 42 H 8.877449 4.504732 2.597744 5.994053 6.125560 43 H 7.374030 2.555509 4.510054 5.769469 5.444459 44 H 4.150933 2.316398 6.159082 3.361913 2.072229 45 H 3.497184 3.845945 6.772780 2.721318 2.044502 46 H 4.208558 4.651740 5.471371 2.630551 5.189754 47 H 3.463568 4.388964 6.572917 3.945720 5.962608 48 H 4.611334 3.467615 4.882062 3.365500 5.263511 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452107 6.445453 0.000000 9 N 9.194058 11.289192 7.632529 0.000000 10 C 1.321798 1.358184 5.749126 9.975040 0.000000 11 C 2.203554 1.322366 5.676354 11.356402 2.087228 12 C 2.434862 3.603310 3.376455 10.049230 3.473816 13 C 3.298088 4.422529 2.970542 10.011832 4.295820 14 C 4.612014 5.903611 2.477602 10.051377 5.733514 15 C 5.743591 6.945537 3.172207 10.364956 6.792519 16 C 4.717493 6.437260 1.305051 8.894117 5.990986 17 C 6.038066 8.044181 2.306733 7.760541 7.353779 18 C 5.252272 7.378216 1.378668 6.862485 6.559762 19 C 8.260709 10.412929 6.486681 1.163207 9.126223 20 C 5.642870 7.882506 2.462903 5.393135 6.868941 21 C 6.554752 8.806572 3.732659 4.832391 7.735576 22 C 7.280043 9.531839 4.877857 3.510297 8.354287 23 C 7.206581 9.422230 5.089873 2.592218 8.190270 24 C 6.384978 8.561687 4.252116 3.510859 7.372398 25 C 5.551858 7.754283 2.871211 4.833520 6.671731 26 C 4.023918 4.382673 4.427092 11.345554 4.659759 27 C 4.398081 4.502538 5.182016 11.509318 4.788081 28 C 5.483871 5.080342 6.531502 12.822275 5.635633 29 C 6.176475 5.530729 7.208145 13.915482 6.306683 30 C 5.916765 5.429110 6.690577 13.790395 6.209236 31 C 4.909450 4.874155 5.366030 12.572104 5.435025 32 H 2.101052 2.151162 6.370068 9.682548 1.081941 33 H 3.232416 2.149299 6.169744 12.299348 3.147101 34 H 3.261639 5.056505 1.907528 8.163359 4.409254 35 H 5.086753 6.131430 3.322087 10.947835 6.144543 36 H 6.908177 8.932345 3.350784 7.717408 8.207323 37 H 6.921486 9.124530 4.073547 5.635895 8.124822 38 H 8.109815 10.340685 5.835959 3.493171 9.151550 39 H 6.645475 8.712827 4.891960 3.494529 7.514748 40 H 5.142423 7.241749 2.525465 5.647407 6.240621 41 H 4.189419 4.576447 4.923846 10.699614 4.596018 42 H 7.124387 6.257630 8.281162 14.916466 7.132412 43 H 6.713679 6.095001 7.452702 14.704881 6.976501 44 H 3.262705 3.955250 4.086056 10.978988 4.118073 45 H 2.525007 4.187244 2.767008 9.223777 3.752447 46 H 5.647719 6.984981 2.990161 9.638257 6.683348 47 H 6.642695 7.932478 3.470414 10.546369 7.752711 48 H 6.086798 6.954800 4.179249 11.326968 6.993735 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392782 1.554162 0.000000 14 C 4.798794 2.543870 1.566112 0.000000 15 C 5.900996 3.918883 2.564156 1.534454 0.000000 16 C 5.454474 2.969529 2.522589 1.504339 2.481251 17 C 7.214496 4.789566 4.817749 3.915583 4.672552 18 C 6.680887 4.387791 4.270169 3.670776 4.346704 19 C 10.393927 8.972061 8.928114 8.919973 9.263387 20 C 7.399987 5.369007 5.282848 4.933551 5.478302 21 C 8.386639 6.411896 6.528383 6.146316 6.769074 22 C 9.268727 7.492018 7.594978 7.344616 7.885199 23 C 9.275044 7.683407 7.629075 7.543388 7.934279 24 C 8.392694 6.839678 6.597961 6.599049 6.872942 25 C 7.414240 5.641174 5.342738 5.237073 5.562513 26 C 3.319155 2.518453 1.525002 2.538018 2.997947 27 C 3.751892 3.587976 2.534604 3.622778 3.664326 28 C 4.416123 4.729767 3.809702 4.770120 4.655322 29 C 4.715266 5.090069 4.354538 5.125933 5.093478 30 C 4.372319 4.400175 3.851719 4.424445 4.634194 31 C 3.676389 3.114031 2.564716 3.127938 3.614971 32 H 3.132196 4.460722 5.220264 6.637589 7.643312 33 H 1.081055 2.858751 3.601232 4.874319 5.925271 34 H 4.413541 2.665743 1.923669 2.470586 3.066014 35 H 4.906287 2.736235 2.168904 1.093369 2.154248 36 H 8.131674 5.747491 5.877043 4.951740 5.671674 37 H 8.625565 6.564935 6.820726 6.312902 7.046793 38 H 10.103860 8.352786 8.556538 8.275337 8.863582 39 H 8.645518 7.296838 6.939093 7.074747 7.214826 40 H 6.868776 5.155091 4.627080 4.613638 4.791248 41 H 4.046698 3.828658 2.726203 3.862672 3.817609 42 H 5.547962 6.138367 5.438428 6.176509 6.056793 43 H 5.013811 5.081042 4.701132 5.099704 5.346584 44 H 2.717334 1.091099 2.189647 2.811386 4.223509 45 H 3.299566 1.091280 2.177376 2.732846 4.178949 46 H 6.091040 4.227280 2.788534 2.170420 1.092464 47 H 6.849697 4.710597 3.515007 2.171285 1.092981 48 H 5.882890 4.241253 2.831551 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610932 5.699282 0.000000 20 C 3.597313 2.535713 1.469441 4.229928 0.000000 21 C 4.722667 3.028543 2.502848 3.717706 1.403228 22 C 5.979266 4.406300 3.774383 2.452352 2.424895 23 C 6.327709 5.206823 4.270279 1.429011 2.800918 24 C 5.545462 4.944577 3.764668 2.452433 2.425319 25 C 4.161916 3.764113 2.486908 3.718390 1.402643 26 C 3.865294 6.247920 5.756191 10.290604 6.763102 27 C 4.872063 7.236188 6.550398 10.519816 7.365668 28 C 6.126853 8.529533 7.903411 11.853925 8.745429 29 C 6.579276 8.992561 8.553450 12.907454 9.546682 30 C 5.875431 8.224404 7.967954 12.731051 9.097490 31 C 4.534316 6.862769 6.616152 11.491817 7.770048 32 H 6.777138 7.955807 7.073274 8.927366 7.172770 33 H 5.731594 7.623526 7.225565 11.306784 8.092714 34 H 2.423631 4.173433 3.158320 7.100099 3.772271 35 H 2.119431 4.264630 4.333167 9.802865 5.702963 36 H 3.491732 1.080602 2.216019 6.607628 2.940729 37 H 4.829020 2.741450 2.729871 4.583060 2.163392 38 H 6.866427 5.069175 4.648109 2.675454 3.408065 39 H 6.187450 5.883545 4.634032 2.675957 3.408612 40 H 3.784440 4.035262 2.687820 4.592466 2.152603 41 H 4.888078 7.130898 6.269364 9.753093 6.897771 42 H 7.643366 10.059193 9.629703 13.924448 10.616716 43 H 6.521786 8.787396 8.671921 13.627368 9.876298 44 H 3.380033 5.139840 5.009022 9.885454 6.130868 45 H 2.556542 3.927163 3.540193 8.132908 4.485799 46 H 2.766994 4.796202 4.187644 8.573825 5.083995 47 H 2.690435 4.482108 4.395356 9.435818 5.582033 48 H 3.436360 5.706857 5.403216 10.241556 6.526205 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790648 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411570 1.386182 0.000000 26 C 8.036483 9.077457 9.031274 7.922559 6.712384 27 C 8.698285 9.605506 9.359302 8.137000 7.052968 28 C 10.081536 10.988734 10.717731 9.473249 8.413841 29 C 10.846834 11.853710 11.708772 10.518600 9.377760 30 C 10.332358 11.439385 11.457456 10.361837 9.131769 31 C 8.978992 10.110017 10.189890 9.146944 7.885045 32 H 7.948461 8.400366 8.132902 7.369502 6.859020 33 H 9.105699 10.072801 10.137517 9.239034 8.180489 34 H 5.103346 5.998945 5.846432 4.729966 3.535816 35 H 6.804419 8.074367 8.403207 7.546279 6.171287 36 H 2.932188 4.252795 5.275706 5.288979 4.291945 37 H 1.085012 2.132904 3.389739 3.875431 3.404305 38 H 2.147023 1.084642 2.159740 3.410987 3.874947 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874498 3.394877 2.142716 1.084191 41 H 8.247796 9.040389 8.663089 7.389020 6.406312 42 H 11.923904 12.919678 12.745668 11.534790 10.415943 43 H 11.065122 12.224346 12.325168 11.275104 10.012320 44 H 7.095373 8.254104 8.567409 7.791188 6.554816 45 H 5.426161 6.526822 6.825769 6.107342 4.917478 46 H 6.440749 7.428330 7.307565 6.150644 4.920076 47 H 6.779482 7.936257 8.091764 7.127061 5.814715 48 H 7.831979 8.935015 8.935038 7.822237 6.540021 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385687 32 H 5.627986 5.616690 6.436705 7.198462 7.208005 33 H 3.174151 3.707419 4.121293 4.109421 3.623699 34 H 3.195863 3.611649 4.996592 5.879353 5.635700 35 H 2.766229 4.043986 5.002090 5.059846 4.106762 36 H 7.302190 8.312497 9.600775 10.033373 9.220649 37 H 8.340767 9.143985 10.514603 11.166474 10.527510 38 H 10.055783 10.629497 12.015089 12.850799 12.390364 39 H 8.144729 8.174144 9.455684 10.593217 10.578453 40 H 5.893485 6.117414 7.455290 8.467894 8.313832 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745623 3.996888 4.937641 4.995524 4.059894 45 H 3.463033 4.490935 5.717382 6.142523 5.438011 46 H 3.324184 3.653431 4.731985 5.436510 5.219835 47 H 4.007344 4.726428 5.637061 5.957004 5.402464 48 H 2.666407 3.192195 3.926363 4.232193 3.842982 31 32 33 34 35 31 C 0.000000 32 H 6.472059 0.000000 33 H 3.117163 4.163172 0.000000 34 H 4.434974 5.040312 4.990432 0.000000 35 H 2.835358 7.123707 4.775682 3.474752 0.000000 36 H 7.860926 8.760483 8.544706 5.216190 5.207826 37 H 9.150424 8.403839 9.278519 5.631696 6.818152 38 H 11.044764 9.155427 10.910936 7.022431 8.942674 39 H 9.441215 7.423469 9.517774 5.019200 8.084082 40 H 7.126842 6.494707 7.597334 2.752217 5.630483 41 H 3.369651 5.280843 4.269600 3.172575 4.523807 42 H 3.390748 7.979719 4.876506 6.933496 6.066637 43 H 2.136503 7.996129 4.120421 6.556915 4.579108 44 H 2.813039 5.156231 2.674052 3.644859 2.556627 45 H 4.109387 4.602895 3.785357 2.558479 3.022899 46 H 4.246919 7.426668 6.270236 2.646019 3.063027 47 H 4.426127 8.601575 6.839894 3.874282 2.512202 48 H 3.062284 7.887496 5.749369 3.741843 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312213 0.000000 38 H 4.712215 2.456519 0.000000 39 H 6.302916 4.960174 4.306913 0.000000 40 H 4.764152 4.301287 4.959124 2.472274 0.000000 41 H 8.207930 8.804215 10.086105 7.324556 5.425997 42 H 11.096124 12.249525 13.922148 11.567797 9.485737 43 H 9.734639 11.177314 13.144236 11.543734 9.235789 44 H 6.030750 7.107334 9.061399 8.306297 6.113492 45 H 4.832548 5.528732 7.345113 6.678560 4.606640 46 H 5.807121 6.876367 8.453256 6.377339 4.041528 47 H 5.372215 6.965018 8.864978 7.545738 5.158401 48 H 6.703001 8.111954 9.924056 8.087248 5.702682 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482147 5.995939 4.538483 0.000000 45 H 4.566546 7.201886 6.089706 1.771813 0.000000 46 H 3.494518 6.390632 6.054384 4.766714 4.410454 47 H 4.896112 6.870051 5.981432 4.905123 4.824662 48 H 3.557314 5.128274 4.538815 4.413943 4.738972 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722073 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1694954167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.55D-15 for 3295. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 4. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3119 1485. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000036 0.000000710 0.000000302 2 9 0.000000276 0.000001111 0.000000673 3 9 -0.000000459 0.000000359 -0.000000107 4 8 -0.000000156 -0.000000026 -0.000000191 5 7 0.000000648 -0.000000206 0.000000246 6 7 0.000000819 -0.000000579 0.000000287 7 7 0.000000979 -0.000000567 0.000000417 8 7 -0.000000260 0.000000089 -0.000000158 9 7 -0.000000440 -0.000002038 -0.000001163 10 6 0.000000934 -0.000000763 0.000000161 11 6 0.000000988 0.000000033 0.000000572 12 6 0.000000461 0.000000105 0.000000370 13 6 0.000000059 0.000000354 0.000000157 14 6 -0.000000199 0.000000662 0.000000200 15 6 -0.000000599 0.000000795 -0.000000012 16 6 -0.000000010 0.000000409 0.000000077 17 6 -0.000000071 0.000000277 0.000000105 18 6 -0.000000168 -0.000000047 -0.000000080 19 6 -0.000000406 -0.000001691 -0.000001011 20 6 -0.000000176 -0.000000494 -0.000000247 21 6 -0.000000030 -0.000000641 -0.000000323 22 6 0.000000026 -0.000001096 -0.000000567 23 6 -0.000000359 -0.000001273 -0.000000727 24 6 -0.000000481 -0.000001147 -0.000000699 25 6 -0.000000359 -0.000000775 -0.000000541 26 6 -0.000000016 0.000000530 0.000000266 27 6 -0.000000202 0.000000352 0.000000006 28 6 -0.000000236 0.000000514 0.000000108 29 6 -0.000000119 0.000000925 0.000000333 30 6 0.000000106 0.000001094 0.000000484 31 6 0.000000146 0.000000901 0.000000483 32 1 0.000000992 -0.000001131 0.000000101 33 1 0.000000891 0.000000182 0.000000635 34 1 -0.000000168 -0.000000161 -0.000000130 35 1 -0.000000047 0.000000929 0.000000382 36 1 0.000000055 0.000000261 0.000000140 37 1 0.000000119 -0.000000433 -0.000000133 38 1 0.000000028 -0.000001164 -0.000000513 39 1 -0.000000631 -0.000001337 -0.000000939 40 1 -0.000000535 -0.000000605 -0.000000600 41 1 -0.000000314 0.000000051 -0.000000174 42 1 -0.000000145 0.000001040 0.000000376 43 1 0.000000198 0.000001383 0.000000735 44 1 0.000000636 0.000000474 0.000000550 45 1 0.000000529 0.000000063 0.000000375 46 1 -0.000000799 0.000000539 -0.000000245 47 1 -0.000000792 0.000001031 -0.000000015 48 1 -0.000000677 0.000001003 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002038 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000033 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= -1.73D-11 DEPred=-1.27D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-2.25589136D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00000 0.00000 0.00000 0.00000 3.28292 R2 3.24022 0.00000 0.00000 0.00000 0.00000 3.24022 R3 2.55954 0.00000 0.00000 0.00000 0.00000 2.55954 R4 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R5 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R6 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 R7 2.55207 0.00000 0.00000 0.00000 0.00000 2.55207 R8 2.54301 0.00000 0.00000 0.00000 0.00000 2.54301 R9 2.73309 0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49891 -0.00000 0.00000 -0.00000 -0.00000 2.49891 R13 2.46619 -0.00000 0.00000 -0.00000 -0.00000 2.46619 R14 2.60530 0.00000 0.00000 -0.00000 -0.00000 2.60530 R15 2.19814 -0.00000 0.00000 -0.00000 -0.00000 2.19814 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 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 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59252 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 0.00000 0.00000 2.64922 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 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 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 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 -0.00000 -0.00000 1.56433 A2 1.85603 0.00000 0.00000 0.00000 0.00000 1.85604 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A5 2.25732 -0.00000 0.00000 -0.00000 -0.00000 2.25732 A6 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96066 0.00000 0.00000 -0.00000 -0.00000 1.96066 A9 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 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 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A17 1.85904 -0.00000 0.00000 0.00000 0.00000 1.85905 A18 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A19 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A21 1.91734 0.00000 0.00000 0.00000 0.00000 1.91735 A22 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A25 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A27 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A28 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90189 -0.00000 0.00000 0.00000 0.00000 1.90189 A32 1.89038 -0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A34 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89616 -0.00000 0.00000 0.00000 0.00000 1.89616 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14387 -0.00000 0.00000 0.00000 0.00000 2.14388 A41 2.15706 0.00000 0.00000 -0.00000 -0.00000 2.15705 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A44 2.24931 -0.00000 0.00000 -0.00000 -0.00000 2.24930 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11524 0.00000 0.00000 -0.00000 -0.00000 2.11524 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09904 -0.00000 0.00000 0.00000 0.00000 2.09904 A56 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09545 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.11967 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11911 0.00000 0.00000 0.00000 0.00000 2.11911 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08132 A81 2.08307 0.00000 0.00000 0.00000 0.00000 2.08307 A82 2.05228 -0.00000 0.00000 -0.00000 -0.00000 2.05228 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14198 0.00000 0.00000 0.00000 0.00000 3.14198 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11675 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11245 -0.00000 0.00000 0.00000 0.00000 -3.11245 D5 1.28153 -0.00000 0.00000 -0.00000 -0.00000 1.28153 D6 -0.82131 0.00000 0.00000 0.00000 0.00000 -0.82131 D7 -2.92051 -0.00000 0.00000 0.00000 0.00000 -2.92051 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11641 -0.00000 0.00000 0.00000 0.00000 3.11642 D10 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D11 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3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 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 0.000022 0.000004 NO Predicted change in Energy=-9.965412D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965471 7.979388 6.699118 2 9 0 -1.993586 10.817060 2.790059 3 9 0 2.391078 9.345644 -0.041700 4 8 0 1.083795 8.428311 4.480285 5 7 0 1.110955 11.214348 5.090828 6 7 0 2.125217 10.941051 5.939610 7 7 0 2.681782 12.650524 4.565855 8 7 0 -0.489284 7.380110 6.492278 9 7 0 3.766234 4.199928 11.972470 10 6 0 3.039715 11.827070 5.584909 11 6 0 1.460315 12.231182 4.281564 12 6 0 -0.109731 10.439017 5.114066 13 6 0 -0.053227 9.196319 4.182439 14 6 0 -1.352499 8.344419 4.379584 15 6 0 -1.369607 7.119275 3.455853 16 6 0 -1.475248 7.895612 5.810158 17 6 0 -2.183637 7.277654 8.054228 18 6 0 -0.864003 7.030442 7.772138 19 6 0 2.981163 4.681986 11.262305 20 6 0 0.123673 6.433771 8.681939 21 6 0 -0.110543 6.363050 10.063673 22 6 0 0.820055 5.787223 10.912890 23 6 0 2.016353 5.273843 10.389999 24 6 0 2.265938 5.345796 9.012363 25 6 0 1.325527 5.921030 8.171987 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188208 9.284995 1.974455 28 6 0 1.302798 9.709724 0.659452 29 6 0 0.338854 10.493382 0.044094 30 6 0 -0.779689 10.860659 0.785681 31 6 0 -0.892153 10.436134 2.099933 32 1 0 3.997090 11.884009 6.085696 33 1 0 0.802717 12.631581 3.522667 34 1 0 0.898809 7.980883 5.329979 35 1 0 -2.210900 8.979282 4.143885 36 1 0 -2.733832 7.069997 8.960796 37 1 0 -1.020630 6.776482 10.485653 38 1 0 0.630887 5.739987 11.979863 39 1 0 3.190909 4.948771 8.607955 40 1 0 1.514037 5.969878 7.105428 41 1 0 1.960921 8.672306 2.421530 42 1 0 0.461933 10.806428 -0.986570 43 1 0 -1.566283 11.471868 0.357106 44 1 0 -0.941652 11.087917 4.835976 45 1 0 -0.251920 10.115138 6.146431 46 1 0 -0.489823 6.497031 3.635494 47 1 0 -2.264912 6.519240 3.637492 48 1 0 -1.371362 7.427248 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927239 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795710 0.000000 5 N 5.446909 3.884528 5.610136 2.852281 0.000000 6 N 5.938300 5.186481 6.196134 3.086754 1.350499 7 N 7.632941 5.326735 5.677702 4.515304 2.192189 8 N 2.556056 5.270861 7.406259 2.760692 4.384770 9 N 9.349247 12.699552 13.141907 9.011522 10.178879 10 C 7.218613 5.845120 6.183602 4.073988 2.083184 11 C 6.596204 4.019174 5.280460 3.826628 1.345701 12 C 4.088694 3.015433 5.833647 2.422627 1.446290 13 C 4.036801 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848502 15 C 3.715554 3.808706 5.597530 2.963480 5.059244 16 C 1.737249 4.233737 7.162075 2.932752 4.268477 17 C 1.714649 6.346259 9.526209 4.977268 5.927364 18 C 2.543235 6.358896 8.775636 4.072377 5.347425 19 C 8.188894 11.583014 12.242485 7.976888 9.179137 20 C 3.982879 7.642661 9.472171 4.749097 6.060093 21 C 4.699298 8.734387 10.829245 6.071735 7.053817 22 C 6.073852 9.959730 11.624694 6.958686 7.964591 23 C 6.764699 10.225749 11.204478 6.763509 8.011901 24 C 6.297186 9.316402 9.899015 5.607058 7.152085 25 C 4.981851 7.997047 8.962591 4.469178 6.128523 26 C 5.267917 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595378 4.078214 1.344813 4.035932 4.683780 29 C 7.843984 3.617370 2.352932 4.949672 5.156109 30 C 6.931674 2.343710 3.610207 4.799895 4.715287 31 C 5.611305 1.354449 4.068829 3.688062 3.682868 32 H 8.006223 6.920101 6.824042 4.796507 3.125377 33 H 6.777314 3.412991 5.101469 4.320130 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249230 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257165 10.606046 6.041050 6.850890 37 H 4.423487 8.746147 11.360700 6.574313 7.303591 38 H 6.770154 10.822062 12.673477 7.979717 8.812372 39 H 7.122451 9.755189 9.735951 5.795238 7.480230 40 H 4.926380 7.377060 7.952763 3.622206 5.632545 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994052 6.125553 43 H 7.374027 2.555508 4.510054 5.769469 5.444452 44 H 4.150916 2.316400 6.159085 3.361913 2.072228 45 H 3.497177 3.845949 6.772778 2.721317 2.044502 46 H 4.208564 4.651743 5.471375 2.630549 5.189756 47 H 3.463577 4.388965 6.572918 3.945718 5.962609 48 H 4.611339 3.467618 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452118 6.445466 0.000000 9 N 9.194078 11.289223 7.632528 0.000000 10 C 1.321798 1.358184 5.749139 9.975071 0.000000 11 C 2.203554 1.322365 5.676362 11.356422 2.087228 12 C 2.434862 3.603310 3.376454 10.049231 3.473816 13 C 3.298083 4.422534 2.970542 10.011832 4.295819 14 C 4.612015 5.903614 2.477602 10.051376 5.733516 15 C 5.743588 6.945543 3.172204 10.364951 6.792520 16 C 4.717500 6.437264 1.305051 8.894117 5.990992 17 C 6.038072 8.044177 2.306734 7.760540 7.353783 18 C 5.252281 7.378222 1.378668 6.862484 6.559773 19 C 8.260727 10.412957 6.486681 1.163207 9.126252 20 C 5.642882 7.882518 2.462903 5.393134 6.868957 21 C 6.554739 8.806555 3.732656 4.832391 7.735564 22 C 7.280035 9.531830 4.877855 3.510297 8.354282 23 C 7.206598 9.422254 5.089872 2.592218 8.190295 24 C 6.385021 8.561741 4.252118 3.510859 7.372454 25 C 5.551902 7.754334 2.871214 4.833520 6.671785 26 C 4.023905 4.382673 4.427092 11.345555 4.659749 27 C 4.398063 4.502543 5.182016 11.509319 4.788068 28 C 5.483850 5.080343 6.531503 12.822276 5.635616 29 C 6.176456 5.530723 7.208145 13.915482 6.306664 30 C 5.916750 5.429099 6.690576 13.790395 6.209218 31 C 4.909438 4.874147 5.366030 12.572104 5.435011 32 H 2.101052 2.151162 6.370084 9.682587 1.081941 33 H 3.232416 2.149299 6.169749 12.299365 3.147101 34 H 3.261643 5.056523 1.907529 8.163359 4.409265 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908182 8.932338 3.350784 7.717405 8.207326 37 H 6.921451 9.124485 4.073541 5.635896 8.124784 38 H 8.109793 10.340658 5.835955 3.493170 9.151528 39 H 6.645538 8.712909 4.891964 3.494528 7.514829 40 H 5.142493 7.241830 2.525471 5.647407 6.240703 41 H 4.189401 4.576460 4.923847 10.699615 4.596009 42 H 7.124367 6.257623 8.281162 14.916466 7.132392 43 H 6.713665 6.094986 7.452701 14.704882 6.976483 44 H 3.262708 3.955246 4.086051 10.978986 4.118073 45 H 2.525012 4.187244 2.767007 9.223774 3.752450 46 H 5.647716 6.984992 2.990158 9.638250 6.683350 47 H 6.642694 7.932482 3.470411 10.546364 7.752713 48 H 6.086791 6.954803 4.179246 11.326962 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901003 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969526 2.522589 1.504339 2.481252 17 C 7.214487 4.789557 4.817746 3.915583 4.672556 18 C 6.680888 4.387785 4.270167 3.670775 4.346705 19 C 10.393945 8.972061 8.928114 8.919971 9.263383 20 C 7.399993 5.369003 5.282847 4.933551 5.478301 21 C 8.386617 6.411873 6.528370 6.146312 6.769077 22 C 9.268712 7.491999 7.594968 7.344612 7.885200 23 C 9.275059 7.683406 7.629075 7.543387 7.934275 24 C 8.392737 6.839695 6.597971 6.599051 6.872934 25 C 7.414282 5.641192 5.342750 5.237075 5.562505 26 C 3.319162 2.518453 1.525002 2.538019 2.997949 27 C 3.751907 3.587976 2.534604 3.622778 3.664328 28 C 4.416136 4.729767 3.809702 4.770120 4.655323 29 C 4.715270 5.090069 4.354538 5.125933 5.093479 30 C 4.372316 4.400176 3.851719 4.424445 4.634196 31 C 3.676386 3.114031 2.564716 3.127938 3.614973 32 H 3.132195 4.460723 5.220261 6.637591 7.643310 33 H 1.081055 2.858750 3.601244 4.874322 5.925282 34 H 4.413559 2.665744 1.923670 2.470586 3.066011 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131661 5.747481 5.877039 4.951741 5.671679 37 H 8.625518 6.564895 6.820703 6.312895 7.046799 38 H 10.103829 8.352758 8.556522 8.275333 8.863586 39 H 8.645584 7.296868 6.939112 7.074751 7.214814 40 H 6.868844 5.155129 4.627106 4.613643 4.791233 41 H 4.046718 3.828658 2.726203 3.862673 3.817610 42 H 5.547966 6.138368 5.438428 6.176509 6.056795 43 H 5.013804 5.081043 4.701132 5.099703 5.346586 44 H 2.717328 1.091099 2.189647 2.811382 4.223506 45 H 3.299564 1.091280 2.177377 2.732849 4.178950 46 H 6.091053 4.227280 2.788534 2.170420 1.092464 47 H 6.849702 4.710597 3.515007 2.171285 1.092981 48 H 5.882896 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722665 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327709 5.206822 4.270279 1.429011 2.800917 24 C 5.545463 4.944574 3.764667 2.452433 2.425319 25 C 4.161917 3.764110 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756190 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519816 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745429 29 C 6.579276 8.992559 8.553449 12.907454 9.546681 30 C 5.875430 8.224402 7.967952 12.731051 9.097489 31 C 4.534315 6.862766 6.616150 11.491817 7.770046 32 H 6.777147 7.955816 7.073289 8.927403 7.172792 33 H 5.731592 7.623510 7.225561 11.306799 8.092716 34 H 2.423632 4.173432 3.158320 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607625 2.940727 37 H 4.829015 2.741457 2.729870 4.583061 2.163391 38 H 6.866425 5.069179 4.648109 2.675454 3.408064 39 H 6.187452 5.883540 4.634031 2.675956 3.408612 40 H 3.784443 4.035256 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753094 6.897771 42 H 7.643366 10.059192 9.629702 13.924448 10.616715 43 H 6.521785 8.787392 8.671919 13.627367 9.876297 44 H 3.380025 5.139824 5.009011 9.885451 6.130859 45 H 2.556541 3.927154 3.540186 8.132905 4.485793 46 H 2.766994 4.796206 4.187644 8.573819 5.083994 47 H 2.690436 4.482115 4.395358 9.435813 5.582033 48 H 3.436360 5.706861 5.403216 10.241552 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036471 9.077447 9.031274 7.922570 6.712395 27 C 8.698274 9.605497 9.359303 8.137011 7.052980 28 C 10.081525 10.988724 10.717731 9.473260 8.413852 29 C 10.846823 11.853701 11.708772 10.518610 9.377770 30 C 10.332347 11.439375 11.457456 10.361847 9.131779 31 C 8.978980 10.110007 10.189889 9.146954 7.885056 32 H 7.948455 8.400367 8.132935 7.369566 6.859080 33 H 9.105673 10.072782 10.137528 9.239072 8.180526 34 H 5.103336 5.998937 5.846432 4.729977 3.535830 35 H 6.804415 8.074364 8.403206 7.546282 6.171290 36 H 2.932193 4.252798 5.275703 5.288972 4.291939 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247786 9.040380 8.663090 7.389032 6.406325 42 H 11.923893 12.919669 12.745668 11.534800 10.415953 43 H 11.065110 12.224336 12.325167 11.275113 10.012330 44 H 7.095346 8.254081 8.567405 7.791200 6.554830 45 H 5.426135 6.526800 6.825765 6.107356 4.917495 46 H 6.440753 7.428331 7.307561 6.150633 4.920065 47 H 6.779492 7.936264 8.091761 7.127048 5.814701 48 H 7.831981 8.935015 8.935034 7.822229 6.540014 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627972 5.616671 6.436680 7.198437 7.207983 33 H 3.174170 3.707452 4.121326 4.109444 3.623709 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106761 36 H 7.302188 8.312496 9.600775 10.033372 9.220646 37 H 8.340745 9.143965 10.514583 11.166454 10.527489 38 H 10.055767 10.629482 12.015074 12.850783 12.390348 39 H 8.144748 8.174165 9.455704 10.593236 10.578471 40 H 5.893508 6.117439 7.455313 8.467915 8.313852 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995528 4.059898 45 H 3.463033 4.490934 5.717381 6.142524 5.438013 46 H 3.324186 3.653434 4.731989 5.436514 5.219838 47 H 4.007345 4.726429 5.637062 5.957005 5.402465 48 H 2.666408 3.192195 3.926364 4.232195 3.842984 31 32 33 34 35 31 C 0.000000 32 H 6.472043 0.000000 33 H 3.117169 4.163172 0.000000 34 H 4.434974 5.040322 4.990451 0.000000 35 H 2.835357 7.123707 4.775677 3.474753 0.000000 36 H 7.860922 8.760492 8.544686 5.216189 5.207827 37 H 9.150402 8.403806 9.278467 5.631678 6.818144 38 H 11.044748 9.155410 10.910901 7.022418 8.942669 39 H 9.441233 7.423560 9.517835 5.019218 8.084087 40 H 7.126863 6.494794 7.597398 2.752248 5.630489 41 H 3.369651 5.280826 4.269637 3.172574 4.523807 42 H 3.390748 7.979690 4.876529 6.933496 6.066636 43 H 2.136503 7.996107 4.120421 6.556915 4.579107 44 H 2.813041 5.156232 2.674042 3.644859 2.556624 45 H 4.109389 4.602899 3.785351 2.558478 3.022905 46 H 4.246922 7.426668 6.270255 2.646015 3.063027 47 H 4.426128 8.601576 6.839901 3.874280 2.512201 48 H 3.062286 7.887489 5.749383 3.741839 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312228 0.000000 38 H 4.712221 2.456521 0.000000 39 H 6.302908 4.960175 4.306913 0.000000 40 H 4.764142 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804196 10.086090 7.324577 5.426023 42 H 11.096123 12.249505 13.922132 11.567816 9.485757 43 H 9.734636 11.177292 13.144220 11.543751 9.235807 44 H 6.030733 7.107289 9.061366 8.306323 6.113522 45 H 4.832538 5.528688 7.345082 6.678586 4.606676 46 H 5.807126 6.876374 8.453260 6.377324 4.041508 47 H 5.372224 6.965036 8.864990 7.545718 5.158376 48 H 6.703006 8.111958 9.924058 8.087238 5.702670 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995943 4.538487 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494521 6.390636 6.054387 4.766712 4.410453 47 H 4.896113 6.870053 5.981433 4.905119 4.824664 48 H 3.557314 5.128276 4.538817 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693330978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-26818.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 3.11D-15 for 3344. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2608 2535. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2799 368. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20979301 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 -0.000000033 0.000000730 0.000000303 2 9 0.000000357 0.000001085 0.000000662 3 9 -0.000000411 0.000000339 -0.000000129 4 8 -0.000000154 -0.000000060 -0.000000021 5 7 0.000000873 -0.000000166 0.000000547 6 7 0.000000531 -0.000000497 -0.000000053 7 7 0.000001228 -0.000000351 0.000000371 8 7 -0.000000219 0.000000061 -0.000000046 9 7 -0.000000364 -0.000002079 -0.000001100 10 6 0.000000932 -0.000000886 0.000000380 11 6 0.000000632 -0.000000372 0.000000445 12 6 0.000000571 0.000000318 0.000000401 13 6 0.000000001 0.000000313 0.000000143 14 6 -0.000000175 0.000000665 0.000000149 15 6 -0.000000660 0.000000818 -0.000000047 16 6 -0.000000090 0.000000424 0.000000199 17 6 -0.000000018 0.000000248 0.000000123 18 6 -0.000000067 -0.000000033 -0.000000236 19 6 -0.000000533 -0.000001611 -0.000001107 20 6 -0.000000200 -0.000000484 -0.000000368 21 6 -0.000000051 -0.000000666 -0.000000258 22 6 -0.000000078 -0.000001077 -0.000000515 23 6 -0.000000198 -0.000001354 -0.000000712 24 6 -0.000000446 -0.000001132 -0.000000689 25 6 -0.000000389 -0.000000712 -0.000000572 26 6 -0.000000031 0.000000536 0.000000168 27 6 -0.000000253 0.000000354 0.000000066 28 6 -0.000000253 0.000000536 0.000000085 29 6 -0.000000111 0.000000907 0.000000309 30 6 0.000000051 0.000001102 0.000000573 31 6 0.000000144 0.000000875 0.000000492 32 1 0.000001056 -0.000001106 0.000000132 33 1 0.000000925 0.000000225 0.000000598 34 1 -0.000000162 -0.000000111 -0.000000194 35 1 -0.000000024 0.000000929 0.000000386 36 1 -0.000000015 0.000000272 0.000000134 37 1 0.000000111 -0.000000492 -0.000000127 38 1 -0.000000009 -0.000001187 -0.000000518 39 1 -0.000000621 -0.000001295 -0.000000958 40 1 -0.000000500 -0.000000593 -0.000000550 41 1 -0.000000339 0.000000063 -0.000000183 42 1 -0.000000146 0.000001053 0.000000353 43 1 0.000000205 0.000001392 0.000000716 44 1 0.000000645 0.000000438 0.000000612 45 1 0.000000526 0.000000039 0.000000277 46 1 -0.000000785 0.000000536 -0.000000237 47 1 -0.000000776 0.000001030 -0.000000024 48 1 -0.000000678 0.000000975 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002079 RMS 0.000000607 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 0.000000045 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= 3.09D-11 DEPred=-9.97D-12 R=-3.10D+00 Trust test=-3.10D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00264 0.00307 0.00406 0.00503 Eigenvalues --- 0.00807 0.00952 0.01218 0.01449 0.01626 Eigenvalues --- 0.01799 0.01927 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02167 0.02178 0.02187 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02271 0.02302 0.02401 Eigenvalues --- 0.02485 0.02515 0.03094 0.04619 0.04649 Eigenvalues --- 0.04877 0.05113 0.05463 0.05545 0.05582 Eigenvalues --- 0.05696 0.06025 0.06543 0.06699 0.07159 Eigenvalues --- 0.07413 0.08489 0.08574 0.09886 0.12630 Eigenvalues --- 0.15099 0.15554 0.15826 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16115 0.16203 0.16918 0.18509 Eigenvalues --- 0.18968 0.19237 0.20786 0.22012 0.22110 Eigenvalues --- 0.22372 0.22977 0.23017 0.23356 0.23865 Eigenvalues --- 0.23971 0.24580 0.24788 0.24848 0.24980 Eigenvalues --- 0.25078 0.25125 0.25813 0.26200 0.26590 Eigenvalues --- 0.27460 0.29323 0.29432 0.29481 0.31110 Eigenvalues --- 0.32547 0.33542 0.34394 0.34468 0.34520 Eigenvalues --- 0.34577 0.34694 0.34798 0.35317 0.35366 Eigenvalues --- 0.35415 0.35444 0.35479 0.35492 0.35615 Eigenvalues --- 0.35694 0.35966 0.36072 0.36332 0.37194 Eigenvalues --- 0.39621 0.40420 0.41031 0.41854 0.42345 Eigenvalues --- 0.42877 0.44335 0.45361 0.45787 0.46538 Eigenvalues --- 0.46766 0.46832 0.47522 0.47532 0.47855 Eigenvalues --- 0.48005 0.48600 0.49144 0.50823 0.51400 Eigenvalues --- 0.52320 0.53753 0.54116 0.56104 0.59240 Eigenvalues --- 0.63783 0.67437 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-3.54667378D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96235425D-03 Skip linear search -- no minimum in search direction. 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 3.28292 0.00000 0.00000 -0.00000 -0.00000 3.28292 R2 3.24022 0.00000 0.00000 -0.00000 -0.00000 3.24022 R3 2.55954 -0.00000 0.00000 -0.00000 -0.00000 2.55954 R4 2.54133 0.00000 0.00000 0.00000 0.00000 2.54133 R5 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R6 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 R7 2.55207 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R8 2.54301 -0.00000 0.00000 -0.00000 -0.00000 2.54301 R9 2.73309 -0.00000 0.00000 -0.00000 -0.00000 2.73309 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49891 0.00000 0.00000 0.00000 0.00000 2.49891 R13 2.46619 -0.00000 0.00000 0.00000 0.00000 2.46619 R14 2.60530 -0.00000 0.00000 0.00000 0.00000 2.60530 R15 2.19814 0.00000 0.00000 0.00000 0.00000 2.19814 R16 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 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 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70044 -0.00000 0.00000 -0.00000 -0.00000 2.70044 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 -0.00000 0.00000 0.00000 0.00000 2.65108 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64922 -0.00000 0.00000 -0.00000 -0.00000 2.64922 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 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 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 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 -0.00000 0.00000 0.00000 0.00000 1.56433 A2 1.85604 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01324 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D105 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D106 3.12946 0.00000 0.00000 -0.00000 -0.00000 3.12946 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D112 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D113 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00067 0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 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 0.000028 0.000004 NO Predicted change in Energy=-1.462363D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7372 -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) 1.3448 -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) 1.4026 -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) 1.3864 -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) 89.6296 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.343 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.627 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.0169 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.3348 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.4332 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2672 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.3373 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.177 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5521 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2694 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4955 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9635 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.5373 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.8506 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.7 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.5154 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.5165 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.5424 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.5585 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8557 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3399 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.2732 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.2278 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.747 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3769 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.5787 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.4683 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.9595 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.4729 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.9703 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.3107 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.2915 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3293 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6448 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6418 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6385 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2319 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5571 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.8349 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.5902 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4778 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.6315 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8757 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9928 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6746 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3272 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.1942 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.9511 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.8547 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.8301 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.249 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9125 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7689 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.266 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9629 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9853 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0605 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.9539 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7538 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9582 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2877 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.8363 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3515 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8103 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3261 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.6937 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.9761 -DE/DX = 0.0 ! ! A69 A(26,27,28) 120.0375 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.5697 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3928 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5804 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9658 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.4539 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1379 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.4141 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4479 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.3328 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4161 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2511 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3511 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.5871 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.0617 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9902 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0224 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0589 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.5761 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3811 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3306 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 73.4263 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -47.0574 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -167.333 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.0852 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.5574 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.1307 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.4702 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.4377 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 2.2227 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.0957 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.9372 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 31.1402 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 89.0437 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -33.9235 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -150.7205 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.0153 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5471 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0595 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6135 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.1114 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.4218 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.485 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.9894 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.797 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.9993 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.2363 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.3906 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.4775 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.1859 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.6598 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.4721 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.2479 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.9064 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 177.0382 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.6151 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.4084 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 179.6704 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.5254 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.4512 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 58.8109 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 57.7773 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.8007 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.9372 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.6241 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.8778 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.6865 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.5672 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.8761 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.8701 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.7729 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.8011 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4545 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.8225 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.2057 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.9501 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.8889 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.0829 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.6615 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.3722 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.2595 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.3733 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.9949 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.3252 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.3066 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.737 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.8782 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.839 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.3023 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 164.3993 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -15.6637 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.5037 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.4334 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3666 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.6983 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.5712 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.364 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.5467 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.0477 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.3918 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8908 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3611 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8227 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.5881 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.8735 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8351 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0346 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3719 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4287 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9885 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.2049 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.211 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9946 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0058 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5026 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.777 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2803 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.2768 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.7584 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0185 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) -179.9463 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.5635 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.3048 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8407 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0276 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9523 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0522 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.0833 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.9122 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.966 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.032 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0385 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9635 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0076 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9554 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9904 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0465 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8294 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0411 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2068 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9228 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965471 7.979388 6.699118 2 9 0 -1.993586 10.817060 2.790059 3 9 0 2.391078 9.345644 -0.041700 4 8 0 1.083795 8.428311 4.480285 5 7 0 1.110955 11.214348 5.090828 6 7 0 2.125217 10.941051 5.939610 7 7 0 2.681782 12.650524 4.565855 8 7 0 -0.489284 7.380110 6.492278 9 7 0 3.766234 4.199928 11.972470 10 6 0 3.039715 11.827070 5.584909 11 6 0 1.460315 12.231182 4.281564 12 6 0 -0.109731 10.439017 5.114066 13 6 0 -0.053227 9.196319 4.182439 14 6 0 -1.352499 8.344419 4.379584 15 6 0 -1.369607 7.119275 3.455853 16 6 0 -1.475248 7.895612 5.810158 17 6 0 -2.183637 7.277654 8.054228 18 6 0 -0.864003 7.030442 7.772138 19 6 0 2.981163 4.681986 11.262305 20 6 0 0.123673 6.433771 8.681939 21 6 0 -0.110543 6.363050 10.063673 22 6 0 0.820055 5.787223 10.912890 23 6 0 2.016353 5.273843 10.389999 24 6 0 2.265938 5.345796 9.012363 25 6 0 1.325527 5.921030 8.171987 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188208 9.284995 1.974455 28 6 0 1.302798 9.709724 0.659452 29 6 0 0.338854 10.493382 0.044094 30 6 0 -0.779689 10.860659 0.785681 31 6 0 -0.892153 10.436134 2.099933 32 1 0 3.997090 11.884009 6.085696 33 1 0 0.802717 12.631581 3.522667 34 1 0 0.898809 7.980883 5.329979 35 1 0 -2.210900 8.979282 4.143885 36 1 0 -2.733832 7.069997 8.960796 37 1 0 -1.020630 6.776482 10.485653 38 1 0 0.630887 5.739987 11.979863 39 1 0 3.190909 4.948771 8.607955 40 1 0 1.514037 5.969878 7.105428 41 1 0 1.960921 8.672306 2.421530 42 1 0 0.461933 10.806428 -0.986570 43 1 0 -1.566283 11.471868 0.357106 44 1 0 -0.941652 11.087917 4.835976 45 1 0 -0.251920 10.115138 6.146431 46 1 0 -0.489823 6.497031 3.635494 47 1 0 -2.264912 6.519240 3.637492 48 1 0 -1.371362 7.427248 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927239 0.000000 3 F 8.717678 5.423025 0.000000 4 O 4.639107 4.246559 4.795710 0.000000 5 N 5.446909 3.884528 5.610136 2.852281 0.000000 6 N 5.938300 5.186481 6.196134 3.086754 1.350499 7 N 7.632941 5.326735 5.677702 4.515304 2.192189 8 N 2.556056 5.270861 7.406259 2.760692 4.384770 9 N 9.349247 12.699552 13.141907 9.011522 10.178879 10 C 7.218613 5.845120 6.183602 4.073988 2.083184 11 C 6.596204 4.019174 5.280460 3.826628 1.345701 12 C 4.088694 3.015433 5.833647 2.422627 1.446290 13 C 4.036801 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879165 2.439818 3.848502 15 C 3.715554 3.808706 5.597530 2.963480 5.059244 16 C 1.737249 4.233737 7.162075 2.932752 4.268477 17 C 1.714649 6.346259 9.526209 4.977268 5.927364 18 C 2.543235 6.358896 8.775636 4.072377 5.347425 19 C 8.188894 11.583014 12.242485 7.976888 9.179137 20 C 3.982879 7.642661 9.472171 4.749097 6.060093 21 C 4.699298 8.734387 10.829245 6.071735 7.053817 22 C 6.073852 9.959730 11.624694 6.958686 7.964591 23 C 6.764699 10.225749 11.204478 6.763509 8.011901 24 C 6.297186 9.316402 9.899015 5.607058 7.152085 25 C 4.981851 7.997047 8.962591 4.469178 6.128523 26 C 5.267917 2.374904 3.627062 2.359779 3.018341 27 C 6.424959 3.624395 2.348501 2.650282 3.666081 28 C 7.595378 4.078214 1.344813 4.035932 4.683780 29 C 7.843984 3.617370 2.352932 4.949672 5.156109 30 C 6.931674 2.343710 3.610207 4.799895 4.715287 31 C 5.611305 1.354449 4.068829 3.688062 3.682868 32 H 8.006223 6.920101 6.824042 4.796507 3.125377 33 H 6.777314 3.412991 5.101469 4.320130 2.136046 34 H 4.099659 4.781322 5.739719 0.977953 3.249230 35 H 2.845765 2.292924 6.231496 3.357343 4.114237 36 H 2.448640 7.257165 10.606046 6.041050 6.850890 37 H 4.423487 8.746147 11.360700 6.574313 7.303591 38 H 6.770154 10.822062 12.673477 7.979717 8.812372 39 H 7.122451 9.755189 9.735951 5.795238 7.480230 40 H 4.926380 7.377060 7.952763 3.622206 5.632545 41 H 6.561040 4.513747 2.589579 2.251079 3.782800 42 H 8.877447 4.504732 2.597744 5.994052 6.125553 43 H 7.374027 2.555508 4.510054 5.769469 5.444452 44 H 4.150916 2.316400 6.159085 3.361913 2.072228 45 H 3.497177 3.845949 6.772778 2.721317 2.044502 46 H 4.208564 4.651743 5.471375 2.630549 5.189756 47 H 3.463577 4.388965 6.572918 3.945718 5.962609 48 H 4.611339 3.467618 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452118 6.445466 0.000000 9 N 9.194078 11.289223 7.632528 0.000000 10 C 1.321798 1.358184 5.749139 9.975071 0.000000 11 C 2.203554 1.322365 5.676362 11.356422 2.087228 12 C 2.434862 3.603310 3.376454 10.049231 3.473816 13 C 3.298083 4.422534 2.970542 10.011832 4.295819 14 C 4.612015 5.903614 2.477602 10.051376 5.733516 15 C 5.743588 6.945543 3.172204 10.364951 6.792520 16 C 4.717500 6.437264 1.305051 8.894117 5.990992 17 C 6.038072 8.044177 2.306734 7.760540 7.353783 18 C 5.252281 7.378222 1.378668 6.862484 6.559773 19 C 8.260727 10.412957 6.486681 1.163207 9.126252 20 C 5.642882 7.882518 2.462903 5.393134 6.868957 21 C 6.554739 8.806555 3.732656 4.832391 7.735564 22 C 7.280035 9.531830 4.877855 3.510297 8.354282 23 C 7.206598 9.422254 5.089872 2.592218 8.190295 24 C 6.385021 8.561741 4.252118 3.510859 7.372454 25 C 5.551902 7.754334 2.871214 4.833520 6.671785 26 C 4.023905 4.382673 4.427092 11.345555 4.659749 27 C 4.398063 4.502543 5.182016 11.509319 4.788068 28 C 5.483850 5.080343 6.531503 12.822276 5.635616 29 C 6.176456 5.530723 7.208145 13.915482 6.306664 30 C 5.916750 5.429099 6.690576 13.790395 6.209218 31 C 4.909438 4.874147 5.366030 12.572104 5.435011 32 H 2.101052 2.151162 6.370084 9.682587 1.081941 33 H 3.232416 2.149299 6.169749 12.299365 3.147101 34 H 3.261643 5.056523 1.907529 8.163359 4.409265 35 H 5.086755 6.131428 3.322087 10.947835 6.144542 36 H 6.908182 8.932338 3.350784 7.717405 8.207326 37 H 6.921451 9.124485 4.073541 5.635896 8.124784 38 H 8.109793 10.340658 5.835955 3.493170 9.151528 39 H 6.645538 8.712909 4.891964 3.494528 7.514829 40 H 5.142493 7.241830 2.525471 5.647407 6.240703 41 H 4.189401 4.576460 4.923847 10.699615 4.596009 42 H 7.124367 6.257623 8.281162 14.916466 7.132392 43 H 6.713665 6.094986 7.452701 14.704882 6.976483 44 H 3.262708 3.955246 4.086051 10.978986 4.118073 45 H 2.525012 4.187244 2.767007 9.223774 3.752450 46 H 5.647716 6.984992 2.990158 9.638250 6.683350 47 H 6.642694 7.932482 3.470411 10.546364 7.752713 48 H 6.086791 6.954803 4.179246 11.326962 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392790 1.554162 0.000000 14 C 4.798797 2.543870 1.566113 0.000000 15 C 5.901003 3.918882 2.564156 1.534454 0.000000 16 C 5.454475 2.969526 2.522589 1.504339 2.481252 17 C 7.214487 4.789557 4.817746 3.915583 4.672556 18 C 6.680888 4.387785 4.270167 3.670775 4.346705 19 C 10.393945 8.972061 8.928114 8.919971 9.263383 20 C 7.399993 5.369003 5.282847 4.933551 5.478301 21 C 8.386617 6.411873 6.528370 6.146312 6.769077 22 C 9.268712 7.491999 7.594968 7.344612 7.885200 23 C 9.275059 7.683406 7.629075 7.543387 7.934275 24 C 8.392737 6.839695 6.597971 6.599051 6.872934 25 C 7.414282 5.641192 5.342750 5.237075 5.562505 26 C 3.319162 2.518453 1.525002 2.538019 2.997949 27 C 3.751907 3.587976 2.534604 3.622778 3.664328 28 C 4.416136 4.729767 3.809702 4.770120 4.655323 29 C 4.715270 5.090069 4.354538 5.125933 5.093479 30 C 4.372316 4.400176 3.851719 4.424445 4.634196 31 C 3.676386 3.114031 2.564716 3.127938 3.614973 32 H 3.132195 4.460723 5.220261 6.637591 7.643310 33 H 1.081055 2.858750 3.601244 4.874322 5.925282 34 H 4.413559 2.665744 1.923670 2.470586 3.066011 35 H 4.906284 2.736236 2.168904 1.093369 2.154248 36 H 8.131661 5.747481 5.877039 4.951741 5.671679 37 H 8.625518 6.564895 6.820703 6.312895 7.046799 38 H 10.103829 8.352758 8.556522 8.275333 8.863586 39 H 8.645584 7.296868 6.939112 7.074751 7.214814 40 H 6.868844 5.155129 4.627106 4.613643 4.791233 41 H 4.046718 3.828658 2.726203 3.862673 3.817610 42 H 5.547966 6.138368 5.438428 6.176509 6.056795 43 H 5.013804 5.081043 4.701132 5.099703 5.346586 44 H 2.717328 1.091099 2.189647 2.811382 4.223506 45 H 3.299564 1.091280 2.177377 2.732849 4.178950 46 H 6.091053 4.227280 2.788534 2.170420 1.092464 47 H 6.849702 4.710597 3.515007 2.171285 1.092981 48 H 5.882896 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229688 1.371905 0.000000 19 C 7.740343 6.610931 5.699281 0.000000 20 C 3.597313 2.535712 1.469441 4.229927 0.000000 21 C 4.722665 3.028546 2.502848 3.717706 1.403227 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327709 5.206822 4.270279 1.429011 2.800917 24 C 5.545463 4.944574 3.764667 2.452433 2.425319 25 C 4.161917 3.764110 2.486908 3.718390 1.402643 26 C 3.865293 6.247917 5.756190 10.290604 6.763101 27 C 4.872063 7.236187 6.550398 10.519816 7.365668 28 C 6.126853 8.529532 7.903410 11.853926 8.745429 29 C 6.579276 8.992559 8.553449 12.907454 9.546681 30 C 5.875430 8.224402 7.967952 12.731051 9.097489 31 C 4.534315 6.862766 6.616150 11.491817 7.770046 32 H 6.777147 7.955816 7.073289 8.927403 7.172792 33 H 5.731592 7.623510 7.225561 11.306799 8.092716 34 H 2.423632 4.173432 3.158320 7.100099 3.772271 35 H 2.119431 4.264629 4.333166 9.802865 5.702963 36 H 3.491733 1.080602 2.216018 6.607625 2.940727 37 H 4.829015 2.741457 2.729870 4.583061 2.163391 38 H 6.866425 5.069179 4.648109 2.675454 3.408064 39 H 6.187452 5.883540 4.634031 2.675956 3.408612 40 H 3.784443 4.035256 2.687819 4.592466 2.152602 41 H 4.888079 7.130898 6.269364 9.753094 6.897771 42 H 7.643366 10.059192 9.629702 13.924448 10.616715 43 H 6.521785 8.787392 8.671919 13.627367 9.876297 44 H 3.380025 5.139824 5.009011 9.885451 6.130859 45 H 2.556541 3.927154 3.540186 8.132905 4.485793 46 H 2.766994 4.796206 4.187644 8.573819 5.083994 47 H 2.690436 4.482115 4.395358 9.435813 5.582033 48 H 3.436360 5.706861 5.403216 10.241552 6.526204 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411751 1.402891 0.000000 24 C 2.790649 2.428464 1.401909 0.000000 25 C 2.415813 2.790332 2.411569 1.386182 0.000000 26 C 8.036471 9.077447 9.031274 7.922570 6.712395 27 C 8.698274 9.605497 9.359303 8.137011 7.052980 28 C 10.081525 10.988724 10.717731 9.473260 8.413852 29 C 10.846823 11.853701 11.708772 10.518610 9.377770 30 C 10.332347 11.439375 11.457456 10.361847 9.131779 31 C 8.978980 10.110007 10.189889 9.146954 7.885056 32 H 7.948455 8.400367 8.132935 7.369566 6.859080 33 H 9.105673 10.072782 10.137528 9.239072 8.180526 34 H 5.103336 5.998937 5.846432 4.729977 3.535830 35 H 6.804415 8.074364 8.403206 7.546282 6.171290 36 H 2.932193 4.252798 5.275703 5.288972 4.291939 37 H 1.085012 2.132905 3.389740 3.875432 3.404305 38 H 2.147023 1.084642 2.159739 3.410987 3.874948 39 H 3.875420 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247786 9.040380 8.663090 7.389032 6.406325 42 H 11.923893 12.919669 12.745668 11.534800 10.415953 43 H 11.065110 12.224336 12.325167 11.275113 10.012330 44 H 7.095346 8.254081 8.567405 7.791200 6.554830 45 H 5.426135 6.526800 6.825765 6.107356 4.917495 46 H 6.440753 7.428331 7.307561 6.150633 4.920065 47 H 6.779492 7.936264 8.091761 7.127048 5.814701 48 H 7.831981 8.935015 8.935034 7.822229 6.540014 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446003 2.787206 2.382717 1.391396 0.000000 31 C 1.396782 2.380917 2.724054 2.396900 1.385688 32 H 5.627972 5.616671 6.436680 7.198437 7.207983 33 H 3.174170 3.707452 4.121326 4.109444 3.623709 34 H 3.195863 3.611648 4.996592 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106761 36 H 7.302188 8.312496 9.600775 10.033372 9.220646 37 H 8.340745 9.143965 10.514583 11.166454 10.527489 38 H 10.055767 10.629482 12.015074 12.850783 12.390348 39 H 8.144748 8.174165 9.455704 10.593236 10.578471 40 H 5.893508 6.117439 7.455313 8.467915 8.313852 41 H 2.147767 1.082751 2.148088 3.405822 3.869863 42 H 3.913604 3.407331 2.149233 1.084166 2.164588 43 H 3.413234 3.871105 3.380561 2.164477 1.084428 44 H 2.745625 3.996890 4.937644 4.995528 4.059898 45 H 3.463033 4.490934 5.717381 6.142524 5.438013 46 H 3.324186 3.653434 4.731989 5.436514 5.219838 47 H 4.007345 4.726429 5.637062 5.957005 5.402465 48 H 2.666408 3.192195 3.926364 4.232195 3.842984 31 32 33 34 35 31 C 0.000000 32 H 6.472043 0.000000 33 H 3.117169 4.163172 0.000000 34 H 4.434974 5.040322 4.990451 0.000000 35 H 2.835357 7.123707 4.775677 3.474753 0.000000 36 H 7.860922 8.760492 8.544686 5.216189 5.207827 37 H 9.150402 8.403806 9.278467 5.631678 6.818144 38 H 11.044748 9.155410 10.910901 7.022418 8.942669 39 H 9.441233 7.423560 9.517835 5.019218 8.084087 40 H 7.126863 6.494794 7.597398 2.752248 5.630489 41 H 3.369651 5.280826 4.269637 3.172574 4.523807 42 H 3.390748 7.979690 4.876529 6.933496 6.066636 43 H 2.136503 7.996107 4.120421 6.556915 4.579107 44 H 2.813041 5.156232 2.674042 3.644859 2.556624 45 H 4.109389 4.602899 3.785351 2.558478 3.022905 46 H 4.246922 7.426668 6.270255 2.646015 3.063027 47 H 4.426128 8.601576 6.839901 3.874280 2.512201 48 H 3.062286 7.887489 5.749383 3.741839 2.475648 36 37 38 39 40 36 H 0.000000 37 H 2.312228 0.000000 38 H 4.712221 2.456521 0.000000 39 H 6.302908 4.960175 4.306913 0.000000 40 H 4.764142 4.301286 4.959125 2.472275 0.000000 41 H 8.207930 8.804196 10.086090 7.324577 5.426023 42 H 11.096123 12.249505 13.922132 11.567816 9.485757 43 H 9.734636 11.177292 13.144220 11.543751 9.235807 44 H 6.030733 7.107289 9.061366 8.306323 6.113522 45 H 4.832538 5.528688 7.345082 6.678586 4.606676 46 H 5.807126 6.876374 8.453260 6.377324 4.041508 47 H 5.372224 6.965036 8.864990 7.545718 5.158376 48 H 6.703006 8.111958 9.924058 8.087238 5.702670 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953844 2.522288 0.000000 44 H 4.482149 5.995943 4.538487 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494521 6.390636 6.054387 4.766712 4.410453 47 H 4.896113 6.870053 5.981433 4.905119 4.824664 48 H 3.557314 5.128276 4.538817 4.413942 4.738973 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293476 0.0722072 0.0655498 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01814 -24.77215 -24.76026 -19.19386 -14.46510 Alpha occ. eigenvalues -- -14.39644 -14.39629 -14.38007 -14.36578 -10.30844 Alpha occ. eigenvalues -- -10.30414 -10.30097 -10.30077 -10.27841 -10.27164 Alpha occ. eigenvalues -- -10.26647 -10.26578 -10.26253 -10.26038 -10.25789 Alpha occ. eigenvalues -- -10.25367 -10.24736 -10.24607 -10.24415 -10.24371 Alpha occ. eigenvalues -- -10.23698 -10.23551 -10.23443 -10.23340 -10.23015 Alpha occ. eigenvalues -- -10.20858 -8.03459 -5.98105 -5.97733 -5.97469 Alpha occ. eigenvalues -- -1.25678 -1.24806 -1.10752 -1.06053 -1.00908 Alpha occ. eigenvalues -- -0.93516 -0.92858 -0.90186 -0.89924 -0.86625 Alpha occ. eigenvalues -- -0.84726 -0.83579 -0.82095 -0.79683 -0.78662 Alpha occ. eigenvalues -- -0.77562 -0.75973 -0.75115 -0.69204 -0.67931 Alpha occ. eigenvalues -- -0.66293 -0.64932 -0.64484 -0.64289 -0.62197 Alpha occ. eigenvalues -- -0.61051 -0.60808 -0.57871 -0.57644 -0.55921 Alpha occ. eigenvalues -- -0.55281 -0.54996 -0.53741 -0.52988 -0.51457 Alpha occ. eigenvalues -- -0.50344 -0.49418 -0.49215 -0.48499 -0.47780 Alpha occ. eigenvalues -- -0.47522 -0.47269 -0.46139 -0.45673 -0.45390 Alpha occ. eigenvalues -- -0.44885 -0.44628 -0.44340 -0.43714 -0.43624 Alpha occ. eigenvalues -- -0.42843 -0.42052 -0.41707 -0.41117 -0.39575 Alpha occ. eigenvalues -- -0.39502 -0.39035 -0.39001 -0.38168 -0.37828 Alpha occ. eigenvalues -- -0.37395 -0.36922 -0.36588 -0.35764 -0.35238 Alpha occ. eigenvalues -- -0.34787 -0.34384 -0.31479 -0.31177 -0.30116 Alpha occ. eigenvalues -- -0.29868 -0.29690 -0.29244 -0.28376 -0.27701 Alpha occ. eigenvalues -- -0.27005 -0.25342 -0.24382 Alpha virt. eigenvalues -- -0.06848 -0.03718 -0.02363 -0.01845 -0.00305 Alpha virt. eigenvalues -- 0.00773 0.01194 0.02989 0.03060 0.05304 Alpha virt. eigenvalues -- 0.08124 0.08877 0.10010 0.10347 0.10809 Alpha virt. eigenvalues -- 0.12017 0.12755 0.13447 0.13580 0.14328 Alpha virt. eigenvalues -- 0.15199 0.15224 0.15718 0.16105 0.17044 Alpha virt. eigenvalues -- 0.17156 0.17390 0.17709 0.18177 0.18307 Alpha virt. eigenvalues -- 0.18706 0.19532 0.19865 0.20540 0.21365 Alpha virt. eigenvalues -- 0.22374 0.22907 0.23276 0.23792 0.24684 Alpha virt. eigenvalues -- 0.25148 0.25954 0.26429 0.27055 0.27909 Alpha virt. eigenvalues -- 0.28619 0.29952 0.30263 0.30972 0.31694 Alpha virt. eigenvalues -- 0.32682 0.33146 0.33969 0.34859 0.36440 Alpha virt. eigenvalues -- 0.37207 0.38781 0.39273 0.39943 0.40493 Alpha virt. eigenvalues -- 0.43272 0.43483 0.44809 0.46705 0.47846 Alpha virt. eigenvalues -- 0.48853 0.49417 0.50195 0.50760 0.51401 Alpha virt. eigenvalues -- 0.51820 0.52904 0.53234 0.53354 0.54055 Alpha virt. eigenvalues -- 0.54096 0.55008 0.55205 0.55836 0.56301 Alpha virt. eigenvalues -- 0.56704 0.57296 0.57614 0.58232 0.58646 Alpha virt. eigenvalues -- 0.58763 0.58955 0.59335 0.59842 0.59991 Alpha virt. eigenvalues -- 0.60173 0.60938 0.61237 0.61981 0.62431 Alpha virt. eigenvalues -- 0.63545 0.63768 0.64968 0.65516 0.65716 Alpha virt. eigenvalues -- 0.65853 0.66272 0.66803 0.67682 0.68602 Alpha virt. eigenvalues -- 0.69991 0.70346 0.70884 0.71621 0.72547 Alpha virt. eigenvalues -- 0.72739 0.73895 0.74315 0.75258 0.76677 Alpha virt. eigenvalues -- 0.77020 0.77729 0.78319 0.78612 0.78845 Alpha virt. eigenvalues -- 0.79531 0.79757 0.79917 0.80487 0.81499 Alpha virt. eigenvalues -- 0.82056 0.82350 0.82572 0.83012 0.84102 Alpha virt. eigenvalues -- 0.84205 0.84422 0.85209 0.85689 0.86454 Alpha virt. eigenvalues -- 0.86900 0.87172 0.87814 0.88364 0.88621 Alpha virt. eigenvalues -- 0.89211 0.89501 0.90314 0.90784 0.91873 Alpha virt. eigenvalues -- 0.92526 0.92775 0.93851 0.94509 0.94686 Alpha virt. eigenvalues -- 0.95624 0.96527 0.96740 0.98035 0.98769 Alpha virt. eigenvalues -- 1.00427 1.00782 1.01877 1.02175 1.02494 Alpha virt. eigenvalues -- 1.03343 1.05017 1.06889 1.09268 1.10388 Alpha virt. eigenvalues -- 1.10528 1.10711 1.11614 1.12054 1.13013 Alpha virt. eigenvalues -- 1.13934 1.14979 1.16735 1.17125 1.17966 Alpha virt. eigenvalues -- 1.19012 1.20041 1.20614 1.20978 1.21851 Alpha virt. eigenvalues -- 1.22651 1.23629 1.25004 1.26672 1.27459 Alpha virt. eigenvalues -- 1.28421 1.28591 1.29244 1.30794 1.31168 Alpha virt. eigenvalues -- 1.32831 1.33405 1.34670 1.35034 1.35615 Alpha virt. eigenvalues -- 1.36420 1.36850 1.37205 1.37560 1.37724 Alpha virt. eigenvalues -- 1.38336 1.39230 1.40302 1.40848 1.41978 Alpha virt. eigenvalues -- 1.43088 1.43269 1.44104 1.45484 1.47027 Alpha virt. eigenvalues -- 1.47223 1.48397 1.49125 1.50210 1.50704 Alpha virt. eigenvalues -- 1.51124 1.51891 1.52240 1.53904 1.54251 Alpha virt. eigenvalues -- 1.55230 1.56890 1.59439 1.60648 1.63019 Alpha virt. eigenvalues -- 1.63648 1.66315 1.66453 1.68443 1.69489 Alpha virt. eigenvalues -- 1.70563 1.73485 1.74761 1.75166 1.75946 Alpha virt. eigenvalues -- 1.76732 1.77154 1.77704 1.79058 1.79732 Alpha virt. eigenvalues -- 1.80192 1.80728 1.81728 1.81840 1.83077 Alpha virt. eigenvalues -- 1.83116 1.84167 1.85208 1.85946 1.86867 Alpha virt. eigenvalues -- 1.87230 1.88228 1.88763 1.89691 1.90500 Alpha virt. eigenvalues -- 1.91541 1.92237 1.92583 1.93182 1.93551 Alpha virt. eigenvalues -- 1.93937 1.94168 1.94708 1.95336 1.96246 Alpha virt. eigenvalues -- 1.96439 1.96964 1.97277 1.97950 1.98604 Alpha virt. eigenvalues -- 2.00368 2.00732 2.02534 2.03057 2.04842 Alpha virt. eigenvalues -- 2.05181 2.06251 2.06571 2.07262 2.08025 Alpha virt. eigenvalues -- 2.09494 2.09820 2.10646 2.11324 2.11515 Alpha virt. eigenvalues -- 2.11950 2.13595 2.14604 2.15266 2.16180 Alpha virt. eigenvalues -- 2.16871 2.18396 2.20878 2.22552 2.22780 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 0.005278 -0.008420 0.005472 -0.001977 0.000061 0.007804 27 C 0.000217 -0.000148 -0.000089 0.000502 0.000015 0.000085 28 C 0.002807 0.000007 0.000001 -0.000001 0.000001 -0.000090 29 C -0.027380 -0.000013 -0.000000 -0.000001 -0.000000 -0.000012 30 C 0.368400 0.000201 0.000000 0.000004 -0.000000 -0.000040 31 C -0.029958 0.000082 0.000128 0.000059 0.000072 0.001208 32 H -0.000000 0.000005 -0.000016 -0.000000 -0.000000 -0.000000 33 H 0.000015 0.000844 -0.000094 -0.000000 0.000000 0.000000 34 H -0.000000 0.000047 0.002367 0.000126 -0.000050 -0.000035 35 H 0.000003 0.000817 0.000168 0.004760 -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 -0.004882 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.510535 0.000002 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000002 0.519424 -0.020134 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.020134 0.513888 -0.000009 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000009 0.543061 -0.026577 -0.025144 47 H -0.000000 -0.000001 -0.000003 -0.026577 0.545477 -0.025673 48 H -0.000001 -0.000006 -0.000003 -0.025144 -0.025673 0.541361 Mulliken charges: 1 1 S 0.345871 2 F -0.299688 3 F -0.304096 4 O -0.595121 5 N -0.285350 6 N -0.291989 7 N -0.523040 8 N -0.535176 9 N -0.538681 10 C 0.182482 11 C 0.271664 12 C -0.110983 13 C 0.237821 14 C -0.174405 15 C -0.377801 16 C 0.063141 17 C -0.396569 18 C 0.270251 19 C 0.283288 20 C 0.061802 21 C -0.155527 22 C -0.115366 23 C 0.038751 24 C -0.111560 25 C -0.145596 26 C -0.043249 27 C -0.187518 28 C 0.355184 29 C -0.186768 30 C -0.183104 31 C 0.331492 32 H 0.162983 33 H 0.188516 34 H 0.355355 35 H 0.172193 36 H 0.210009 37 H 0.163658 38 H 0.175590 39 H 0.174985 40 H 0.169230 41 H 0.176443 42 H 0.172374 43 H 0.175066 44 H 0.181859 45 H 0.183098 46 H 0.153194 47 H 0.151945 48 H 0.153344 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.345871 2 F -0.299688 3 F -0.304096 4 O -0.239766 5 N -0.285350 6 N -0.291989 7 N -0.523040 8 N -0.535176 9 N -0.538681 10 C 0.345465 11 C 0.460181 12 C 0.253975 13 C 0.237821 14 C -0.002213 15 C 0.080681 16 C 0.063141 17 C -0.186560 18 C 0.270251 19 C 0.283288 20 C 0.061802 21 C 0.008131 22 C 0.060224 23 C 0.038751 24 C 0.063425 25 C 0.023634 26 C -0.043249 27 C -0.011075 28 C 0.355184 29 C -0.014395 30 C -0.008038 31 C 0.331492 Electronic spatial extent (au): = 99945.6376 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.4249 Y= 0.6870 Z= -3.0242 Tot= 11.8383 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.1151 YY= -193.8152 ZZ= -227.7822 XY= -93.6436 XZ= -86.4663 YZ= -6.1931 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4557 YY= 12.7557 ZZ= -21.2113 XY= -93.6436 XZ= -86.4663 YZ= -6.1931 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -292.5621 YYY= -5053.1953 ZZZ= -3823.5933 XYY= -972.8375 XXY= -1651.3259 XXZ= -1193.8010 XZZ= -959.2212 YZZ= -1521.9970 YYZ= -1191.3095 XYZ= -543.6997 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4023.5855 YYYY= -92777.3257 ZZZZ= -57698.1589 XXXY= -2136.0485 XXXZ= -2745.2204 YYYX= -11396.3955 YYYZ= -26964.0944 ZZZX= -11918.3048 ZZZY= -23410.3409 XXYY= -15870.9491 XXZZ= -10701.2887 YYZZ= -21322.9889 XXYZ= -8312.5861 YYXZ= -4852.5105 ZZXY= -5200.9550 N-N= 3.119169333098D+03 E-N=-1.043828114139D+04 KE= 1.781231464418D+03 IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sat Jan 6 03:02:29 2024. Job cpu time: 1 days 19 hours 7 minutes 39.7 seconds. Elapsed time: 0 days 10 hours 48 minutes 13.0 seconds. File lengths (MBytes): RWF= 393 Int= 0 D2E= 0 Chk= 29 Scr= 1